diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index a976bf2952..aa3de5c70f 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -35,36 +35,36 @@ """, ) -entry( - label = "N_monorad_3singleBonds", - group = -""" -1 N u1 p0 {2,S} {3,S} {4,S} -2 R ux {1,S} -3 R ux {1,S} -4 R ux {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - label = "N_birad_singlet_2singleBonds", - group = -""" -1 N u0 p1 {2,S} {3,S} -2 R ux {1,S} -3 R ux {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" - -""", -) +#entry( +# label = "N_monorad_3singleBonds", +# group = +#""" +#1 N u1 p0 {2,S} {3,S} {4,S} +#2 R ux {1,S} +#3 R ux {1,S} +#4 R ux {1,S} +#""", +# shortDesc = u"""""", +# longDesc = +#u""" +#restricts H2NO, see RMG-Py issue #514 +#""", +#) + +#entry( +# label = "N_birad_singlet_2singleBonds", +# group = +#""" +#1 N u0 p1 {2,S} {3,S} +#2 R ux {1,S} +#3 R ux {1,S} +#""", +# shortDesc = u"""""", +# longDesc = +#u""" +#restricts NH3, see RMG-Py issue #514 +#""", +#) entry( label = "N_birad_triplet_2singleBonds", @@ -90,7 +90,7 @@ shortDesc = u"""""", longDesc = u""" - +restricts [C], see RMG-Py issue #514 """, ) @@ -164,7 +164,7 @@ shortDesc = u"""""", longDesc = u""" - +restricts C2O, see RMG-Py issue #514 """, ) @@ -178,7 +178,7 @@ shortDesc = u"""""", longDesc = u""" - +restricts H2CC, see RMG-Py issue #514 """, ) @@ -206,7 +206,7 @@ shortDesc = u"""""", longDesc = u""" - +restricts HCOH, see RMG-Py issue #514 """, ) @@ -336,3 +336,110 @@ """, ) +entry( + label = "3H-Pyrazol", + group = +""" +multiplicity [2,3,4,5] +1 C ux {2,[S,D]} {5,[S,D]} +2 C ux {1,[S,D]} {3,[S,D]} +3 C ux {2,[S,D]} {4,[S,D]} +4 N ux {3,[S,D]} {5,[S,D]} +5 N ux {1,[S,D]} {4,[S,D]} +""", + shortDesc = u"""""", + longDesc = +u""" +EA sims (xa1450 & xa1451) crashed with error: Invalid k(E) values computed for path reaction "C(=[CH])[N]N=C(1479) <=> C1[CH]C=N[N]1(1659)" +EA sims (xa1452 & xa1453) crashed with error: Invalid k(E) values computed for path reaction "C(=[CH])[N]N=C(1478) <=> C1C=C[N][N]1(1824)" +See RMG-Py issue #253 +""", +) + +entry( + label = "C=N[N]C#[C]", + group = +""" +multiplicity [3] +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 N u0 p1 c0 {1,D} {3,S} +3 N u1 p1 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u1 p0 c0 {4,T} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +EA sims (xa1456-xa1459) crashed with error: +Did not find reverse reaction in reaction family H_Abstraction for reaction + <=> + . +See RMG-Py issue #806 +""", +) + +entry( + label = "C1=CO[N][N]1", + group = +""" +multiplicity [3] +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u1 p1 c0 {3,S} {5,S} +5 N u1 p1 c0 {1,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +EA sims (xa1462-xa1465) crashed with error: +Invalid k(E) values computed for path reaction "C(=[CH])N=[N+][O-](2989) <=> C1=CO[N][N]1(3358)". +""", +) + +entry( + label = "C1N[C](N1)[O]", + group = +""" +multiplicity [3] +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 N u0 p1 c0 {1,S} {3,S} {8,S} +3 C u1 p0 c0 {2,S} {4,S} {5,S} +4 N u0 p1 c0 {1,S} {3,S} {9,S} +5 O u1 p2 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +EA sim (xa1467) crashed with error: +Mcoll = numpy.zeros((Nisom,Ngrains,NJ,Ngrains,NJ), numpy.float64) +""", +) + +entry( + label = "C(=[CH])[O-][N+]#N", + group = +""" +multiplicity [2] +1 C u0 p0 c0 {2,D} {4,S} {7,S} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c-1 {1,S} {5,S} +5 N u0 p0 c+1 {4,S} {6,T} +6 N u0 p1 c0 {5,T} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +EA sim (xa1479) crashed with error: +Invalid k(E) values computed for path reaction "C(=[CH])[O-][N+]#N(6454) <=> c1cn[n+][o-]1(6594)". +""", +) + diff --git a/input/kinetics/families/1+2_Cycloaddition/groups.py b/input/kinetics/families/1+2_Cycloaddition/groups.py index ed9024755c..d757f4f94b 100644 --- a/input/kinetics/families/1+2_Cycloaddition/groups.py +++ b/input/kinetics/families/1+2_Cycloaddition/groups.py @@ -109,7 +109,7 @@ label = "imidogen_singlet", group = """ -1 *3 N3s u0 p2 {2,S} +1 *3 N1s u0 p2 {2,S} 2 H u0 {1,S} """, kinetics = None, diff --git a/input/kinetics/families/CO_Disproportionation/groups.py b/input/kinetics/families/CO_Disproportionation/groups.py new file mode 100644 index 0000000000..19074e5791 --- /dev/null +++ b/input/kinetics/families/CO_Disproportionation/groups.py @@ -0,0 +1,1464 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO_Disproportionation/groups" +shortDesc = u"" +longDesc = u""" +This family describes reactions of the sort: +Y_rad + [CH]=O <=> Y_H + [C-]#[O+] + +atom labels: + + R_rad + [CH]=O <=> RH + [C-]#[O+] + +R_rad(*1) + H(*4)C_rad(*3)=O(*2) <=> R(*1)H(*4) + [C-](*3)#[O+](*2) +""" + +template(reactants=["Y_rad_birad_trirad_quadrad", "HCO"], products=["Y_H", "CO"], ownReverse=False) + +reverse = "CO_Addition" + +recipe(actions=[ + ['FORM_BOND', '*1', 1, '*4'], + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['LOSE_RADICAL', '*1', '1'], + ['LOSE_RADICAL', '*3', '1'], + ['LOSE_PAIR', '*2', '1'], + ['GAIN_PAIR', '*3', '1'], +]) + +entry( + index = 1, + label = "Y_rad_birad_trirad_quadrad", + group ="OR{Y_1centerquadrad, Y_1centertrirad, Y_2centerbirad, Y_1centerbirad, Y_rad}", + kinetics = None, +) + +entry( + index = 2, + label = "Y_1centerquadrad", + group ="OR{C_quintet, C_triplet}", + kinetics = None, +) + +entry( + index = 3, + label = "C_quintet", + group = +""" +1 *1 C u4 p0 +""", + kinetics = None, +) + +entry( + index = 4, + label = "C_triplet", + group = +""" +1 *1 C u2 p1 +""", + kinetics = None, +) + +entry( + index = 5, + label = "Y_1centertrirad", + group ="OR{N_atom_quartet, N_atom_doublet, CH_quartet, CH_doublet}", + kinetics = None, +) + +entry( + index = 6, + label = "N_atom_quartet", + group = +""" +1 *1 N u3 p1 +""", + kinetics = None, +) + +entry( + index = 7, + label = "N_atom_doublet", + group = +""" +1 *1 N u1 p2 +""", + kinetics = None, +) + +entry( + index = 8, + label = "CH_quartet", + group = +""" +1 *1 C u3 p0 {2,S} +2 H u0 p0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "CH_doublet", + group = +""" +1 *1 C u1 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Y_2centerbirad", + group ="OR{O2b, C2b, S2b}", + kinetics = None, +) + +entry( + index = 11, + label = "O2b", + group = +""" +1 *1 O u1 {2,S} +2 O u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "C2b", + group = +""" +1 *1 C u1 {2,T} +2 C u1 {1,T} +""", + kinetics = None, +) + +entry( + index = 13, + label = "S2b", + group = +""" +1 *1 S u1 {2,S} +2 S u1 {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Y_1centerbirad", + group = +""" +1 *1 R!H u2 +""", + kinetics = None, +) + +entry( + index = 15, + label = "CO_birad_triplet", + group = +""" +1 *1 C u2 {2,D} +2 Od u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 16, + label = "O_atom_triplet", + group = +""" +1 *1 O u2 +""", + kinetics = None, +) + +entry( + index = 17, + label = "CH2_triplet", + group = +""" +1 *1 C u2 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "NH_triplet", + group = +""" +1 *1 N3s u2 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "Y_rad", + group = +""" +1 *1 R u1 +""", + kinetics = None, +) + +entry( + index = 20, + label = "H_rad", + group = +""" +1 *1 H u1 +""", + kinetics = None, +) + +entry( + index = 21, + label = "Ct_rad", + group = +""" +1 *1 Ct u1 {2,T} +2 R!H u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 22, + label = "Ct_rad/Ct", + group = +""" +1 *1 Ct u1 {2,T} +2 Ct u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 23, + label = "Ct_rad/Nt", + group = +""" +1 *1 Ct u1 {2,T} +2 [N3t,N5t] u0 {1,T} +""", + kinetics = None, +) + +entry( + index = 24, + label = "O_rad", + group = +""" +1 *1 O u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 25, + label = "O_pri_rad", + group = +""" +1 *1 O u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 26, + label = "O_sec_rad", + group = +""" +1 *1 O u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 27, + label = "O_rad/NonDeC", + group = +""" +1 *1 O u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 28, + label = "O_rad/NonDeO", + group = +""" +1 *1 O u1 {2,S} +2 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 29, + label = "O_rad/NonDeN", + group = +""" +1 *1 O u1 {2,S} +2 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 30, + label = "O_rad/OneDe", + group = +""" +1 *1 O u1 {2,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 31, + label = "S_rad", + group = +""" +1 *1 S u1 {2,S} +2 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 32, + label = "S_pri_rad", + group = +""" +1 *1 S u1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 33, + label = "S_sec_rad", + group = +""" +1 *1 S u1 {2,S} +2 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 34, + label = "S_rad/NonDeC", + group = +""" +1 *1 S u1 {2,S} +2 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 35, + label = "S_rad/NonDeS", + group = +""" +1 *1 S u1 {2,S} +2 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 36, + label = "S_rad/OneDe", + group = +""" +1 *1 S u1 {2,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 37, + label = "Cd_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 38, + label = "Cd_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 39, + label = "Cd_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 40, + label = "Cd_rad/NonDeC", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 41, + label = "Cd_rad/NonDeN", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 42, + label = "Cd_rad/NonDeO", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 43, + label = "Cd_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 C u0 {1,D} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 44, + label = "Cb_rad", + group = +""" +1 *1 Cb u1 {2,B} {3,B} +2 [Cb,Cbf] u0 {1,B} +3 [Cb,Cbf] u0 {1,B} +""", + kinetics = None, +) + +entry( + index = 45, + label = "CO_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 46, + label = "CO_pri_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 47, + label = "CO_sec_rad", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 48, + label = "CO_rad/NonDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 49, + label = "CO_rad/OneDe", + group = +""" +1 *1 C u1 {2,D} {3,S} +2 O u0 {1,D} +3 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 50, + label = "Cs_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 R u0 {1,S} +3 R u0 {1,S} +4 R u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 51, + label = "C_methyl", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 52, + label = "C_pri_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 53, + label = "C_rad/H2/Cs", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 54, + label = "C_rad/H2/Cd", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 55, + label = "C_rad/H2/Ct", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Ct u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 56, + label = "C_rad/H2/Cb", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 Cb u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 57, + label = "C_rad/H2/CO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 CO u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 58, + label = "C_rad/H2/O", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 59, + label = "C_rad/H2/N", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 60, + label = "C_sec_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 61, + label = "C_rad/H/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 62, + label = "C_rad/H/NonDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 63, + label = "C_rad/H/CsO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 Cs u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 64, + label = "C_rad/H/O2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 O u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 65, + label = "C_rad/H/NonDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 N u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 66, + label = "C_rad/H/NonDeS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 [Cs,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 67, + label = "C_rad/H/CsS", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 68, + label = "C_rad/H/S2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 S u0 {1,S} +4 S u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 69, + label = "C_rad/H/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cs,O,S,N] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 70, + label = "C_rad/H/OneDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 71, + label = "C_rad/H/OneDeO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 72, + label = "C_rad/H/OneDeN", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 N u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 73, + label = "C_rad/H/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 74, + label = "C_ter_rad", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +4 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 75, + label = "C_rad/NonDeC", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cs,O,S] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 76, + label = "C_rad/Cs3", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 77, + label = "C_rad/NDMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 O u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 78, + label = "C_rad/OneDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cs,O,S] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 79, + label = "C_rad/Cs2", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 Cs u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 80, + label = "C_rad/ODMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 O u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 81, + label = "C_rad/TwoDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cs,O,S] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 82, + label = "C_rad/Cs", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 83, + label = "C_rad/TDMustO", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 O u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 84, + label = "C_rad/ThreeDe", + group = +""" +1 *1 C u1 {2,S} {3,S} {4,S} +2 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cd,Ct,Cb,CO] u0 {1,S} +4 [Cd,Ct,Cb,CO] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 85, + label = "N3_rad", + group = +""" +1 *1 [N3s,N3d] u1 +""", + kinetics = None, +) + +entry( + index = 86, + label = "N3s_rad", + group = +""" +1 *1 N3s u1 +""", + kinetics = None, +) + +entry( + index = 87, + label = "NH2_rad", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 88, + label = "N3s_rad_pri", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 89, + label = "N3s_rad/H/NonDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,Os] u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 90, + label = "N3s_rad/H/NonDeC", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 91, + label = "N3s_rad/H/NonDeO", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 Os u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 92, + label = "N3s_rad/H/NonDeN", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 93, + label = "N3s_rad/H/OneDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 94, + label = "N3s_rad_sec", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 R!H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 95, + label = "N3s_rad/NonDe2", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cs,N3s,Os] u0 {1,S} +3 [Cs,N3s,Os] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 96, + label = "N3s_rad/OneDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cs,N3s,Os] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 97, + label = "N3s_rad/TwoDe", + group = +""" +1 *1 N3s u1 {2,S} {3,S} +2 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +3 [Cd,Ct,Cb,CO,CS,N3d,N5d] u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 98, + label = "N3d_rad", + group = +""" +1 *1 N3d u1 +""", + kinetics = None, +) + +entry( + index = 99, + label = "N3d_rad/C", + group = +""" +1 *1 N3d u1 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 100, + label = "N3d_rad/O", + group = +""" +1 *1 N3d u1 {2,D} +2 Od u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 101, + label = "N3d_rad/N", + group = +""" +1 *1 N3d u1 {2,D} +2 N u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 102, + label = "N5_rad", + group = +""" +1 *1 [N5s,N5d,N5dd,N5t,N5b] u1 +""", + kinetics = None, +) + +entry( + index = 103, + label = "N5s_rad", + group = +""" +1 *1 N5s u1 p0 +""", + kinetics = None, +) + +entry( + index = 104, + label = "N5d_rad", + group = +""" +1 *1 N5d u1 p0 c+1 {2,D} {3,S} +2 R!H u0 px c0 {1,D} +3 R!H u0 px c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 105, + label = "N5t_rad", + group = +""" +1 *1 N5t u1 p0 cx {2,T} +2 R!H ux px cx {1,T} +""", + kinetics = None, +) + +entry( + index = 501, + label = "HCO", + group = +""" +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} +""", + kinetics = None, +) + +tree( +""" +L1: Y_rad_birad_trirad_quadrad + L2: Y_1centerquadrad + L3: C_quintet + L3: C_triplet + L2: Y_1centertrirad + L3: N_atom_quartet + L3: N_atom_doublet + L3: CH_quartet + L3: CH_doublet + L2: Y_2centerbirad + L3: O2b + L3: C2b + L3: S2b + L2: Y_1centerbirad + L3: CO_birad_triplet + L3: O_atom_triplet + L3: CH2_triplet + L3: NH_triplet + L2: Y_rad + L3: H_rad + L3: Ct_rad + L4: Ct_rad/Ct + L4: Ct_rad/Nt + L3: O_rad + L4: O_pri_rad + L4: O_sec_rad + L5: O_rad/NonDeC + L5: O_rad/NonDeO + L5: O_rad/NonDeN + L5: O_rad/OneDe + L3: S_rad + L4: S_pri_rad + L4: S_sec_rad + L5: S_rad/NonDeC + L5: S_rad/NonDeS + L5: S_rad/OneDe + L3: Cd_rad + L4: Cd_pri_rad + L4: Cd_sec_rad + L5: Cd_rad/NonDeC + L5: Cd_rad/NonDeN + L5: Cd_rad/NonDeO + L5: Cd_rad/OneDe + L3: Cb_rad + L3: CO_rad + L4: CO_pri_rad + L4: CO_sec_rad + L5: CO_rad/NonDe + L5: CO_rad/OneDe + L3: Cs_rad + L4: C_methyl + L4: C_pri_rad + L5: C_rad/H2/Cs + L5: C_rad/H2/Cd + L5: C_rad/H2/Ct + L5: C_rad/H2/Cb + L5: C_rad/H2/CO + L5: C_rad/H2/O + L5: C_rad/H2/N + L4: C_sec_rad + L5: C_rad/H/NonDeC + L5: C_rad/H/NonDeO + L6: C_rad/H/CsO + L6: C_rad/H/O2 + L5: C_rad/H/NonDeN + L5: C_rad/H/NonDeS + L6: C_rad/H/CsS + L6: C_rad/H/S2 + L5: C_rad/H/OneDe + L6: C_rad/H/OneDeC + L6: C_rad/H/OneDeO + L6: C_rad/H/OneDeN + L5: C_rad/H/TwoDe + L4: C_ter_rad + L5: C_rad/NonDeC + L6: C_rad/Cs3 + L6: C_rad/NDMustO + L5: C_rad/OneDe + L6: C_rad/Cs2 + L6: C_rad/ODMustO + L5: C_rad/TwoDe + L6: C_rad/Cs + L6: C_rad/TDMustO + L5: C_rad/ThreeDe + L3: N3_rad + L4: N3s_rad + L5: NH2_rad + L5: N3s_rad_pri + L6: N3s_rad/H/NonDe + L7: N3s_rad/H/NonDeC + L7: N3s_rad/H/NonDeO + L7: N3s_rad/H/NonDeN + L6: N3s_rad/H/OneDe + L5: N3s_rad_sec + L6: N3s_rad/NonDe2 + L6: N3s_rad/OneDe + L6: N3s_rad/TwoDe + L4: N3d_rad + L5: N3d_rad/C + L5: N3d_rad/O + L5: N3d_rad/N + L3: N5_rad + L4: N5s_rad + L4: N5d_rad + L4: N5t_rad +L1: HCO +""" +) + +forbidden( + label = "O2d", + group = +""" +1 *2 O u0 {2,D} +2 *3 O u0 {1,D} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "OS_XH_birad_singlet", + group = +""" +1 *3 [O,S] u0 p3 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "O_Orad", + group = +""" +1 *2 O u0 {2,S} {3,S} +2 *3 O u1 {1,S} +3 *4 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "XH_birad_singlet", + group = +""" +1 *3 [C,Si] u0 p1 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "XH_quadrad_singlet", + group = +""" +1 *3 [C,Si] u0 p2 {2,[S,D,T]} +2 *2 R!H ux {1,[S,D,T]} {3,S} +3 *4 H u0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +forbidden( + label = "XH_N_birad_singlet", + group = +""" +1 *3 N u0 p2 {2,[S,D]} +2 *2 R!H ux {1,[S,D]} {3,S} +3 *4 H u0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/kinetics/families/CO_Disproportionation/rules.py b/input/kinetics/families/CO_Disproportionation/rules.py new file mode 100644 index 0000000000..a6364242d7 --- /dev/null +++ b/input/kinetics/families/CO_Disproportionation/rules.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO_Disproportionation/rules" +shortDesc = u"" +longDesc = u""" + +""" + +entry( + index = 485, + label = "Y_rad_birad_trirad_quadrad;HCO", + kinetics = ArrheniusEP( + A = (3e+11, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (1500, 'K'), + ), + rank = 0, + shortDesc = u"""Default""", +) + diff --git a/input/kinetics/families/CO_Disproportionation/training/dictionary.txt b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt new file mode 100644 index 0000000000..eb1c8df13e --- /dev/null +++ b/input/kinetics/families/CO_Disproportionation/training/dictionary.txt @@ -0,0 +1,171 @@ +HCO +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,D} +2 *4 H u0 p0 c0 {1,S} +3 *2 O u0 p2 c0 {1,D} + +CO +1 *3 C u0 p1 c-1 {2,T} +2 *2 O u0 p1 c+1 {1,T} + +H +multiplicity 2 +1 *1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NO +multiplicity 2 +1 *1 N u1 p1 c0 {2,D} +2 O u0 p2 c0 {1,D} + +HNO +1 *1 N u0 p1 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NO2 +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 *1 O u1 p2 c0 {2,S} + + +HONO +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 *1 O u0 p2 c0 {2,S} {4,S} +4 *4 H u0 p0 c0 {3,S} + +O +multiplicity 3 +1 *1 O u2 p2 c0 + +OH +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *4 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +nC3H7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C3H8_n +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +iC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3H8_i +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *4 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +O2 +multiplicity 3 +1 *1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +HO2 +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *4 H u0 p0 c0 {2,S} + +HCO_Y +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +CH2O +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 *4 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *4 H u0 p0 c0 {2,S} + diff --git a/input/kinetics/families/CO_Disproportionation/training/reactions.py b/input/kinetics/families/CO_Disproportionation/training/reactions.py new file mode 100644 index 0000000000..a1921a1063 --- /dev/null +++ b/input/kinetics/families/CO_Disproportionation/training/reactions.py @@ -0,0 +1,169 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CO_Disproportionation/training" +shortDesc = u"Kinetics used to train group additivity values" +longDesc = u""" +Put kinetic parameters for reactions to use as a training set for fitting +group additivity values in this file. +""" + +entry( + index = 1, + label = "HCO + H <=> CO + H2", + kinetics=Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',2), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = u"""Review and estimation based on experimental results""", + longDesc = +u""" +p. 519 +R. Atkinson, D.L. Baulch, R.A. Cox, R.F. Hampson, J.A. Kerr, J. Troe, +Evaluated Kinetic Data for Combustion Modelling +Journal of Physical and Chemical Reference Data, 1992, 21, 411, +doi: 10.1063/1.555918 +""", +) + +entry( + index = 2, + label = "HCO + O <=> CO + OH", + kinetics=Arrhenius(A=(3.01e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = u"""FFCM-1""", + longDesc = +u""" +Taken from the FFCM-1 library +""", +) + +entry( + index = 3, + label = "HCO + O2 <=> CO + HO2", + kinetics=Arrhenius(A=(5.12e+13,'cm^3/(mol*s)'), n=0, Ea=(1690,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = u"""Review and estimation based on experimental results""", + longDesc = +u""" +p. 1147, rxn (15,3) +W. Tsang and R. F. Hampson +Journal of Physical and Chemical Reference Data, 1986, 15, 1087 +doi: 10.1063/1.555759 +""", +) + +entry( + index = 4, + label = "HCO + CH3 <=> CO + CH4", + kinetics=Arrhenius(A=(4.0e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(1004,'K'), Tmax=(1006,'K')), + rank = 1, + shortDesc = u"""Shock Tube""", + longDesc = +u""" +p. 4131, Table 1, rxn [16] +reported at 1005 K (value is anyway T-independent) +A.M. Held, K.C. Manthorne, P.D. Pacey, H.P. Reinholdt, +Canadian Journal of Chemistry, 1977, 55(23), 4128-4134 +doi: 10.1139/v77-585 +""", +) + +entry( + index = 5, + label = "HCO + CH3O <=> CO + CH3OH", + kinetics=Arrhenius(A=(9.03e+13,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = u"""Review and estimation based on experimental results""", + longDesc = +u""" +p. 1246, rxn (24,15) +W. Tsang and R. F. Hampson +Journal of Physical and Chemical Reference Data, 1986, 15, 1087 +doi: 10.1063/1.555759 +""", +) + +entry( + index = 6, + label = "HCO + HCO_Y <=> CO + CH2O", + kinetics=Arrhenius(A=(1.8e+13,'cm^3/(mol*s)','+|-',9e+12), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 1, + shortDesc = u"""Review and estimation based on experimental results""", + longDesc = +u""" +p. 1151, rxn (15,15 a) +W. Tsang and R. F. Hampson +Journal of Physical and Chemical Reference Data, 1986, 15, 1087 +doi: 10.1063/1.555759 +""", +) + +entry( + index = 7, + label = "HCO + C2H3 <=> CO + C2H4", + kinetics=Arrhenius(A=(9.033e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = u"""JetSurF2.0""", + longDesc = +u""" +Taken from the JetSurF2.0 library +""", +) + +entry( + index = 8, + label = "HCO + nC3H7 <=> CO + C3H8_n", + kinetics=Arrhenius(A=(6e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = u"""JetSurF2.0""", + longDesc = +u""" +Taken from the JetSurF2.0 library +""", +) + +entry( + index = 9, + label = "HCO + iC3H7 <=> CO + C3H8_i", + kinetics=Arrhenius(A=(1.2e+14,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), + rank = 3, + shortDesc = u"""JetSurF2.0""", + longDesc = +u""" +Taken from the JetSurF2.0 library +""", +) + +entry( + index = 10, + label = "HCO + NO <=> CO + HNO", + kinetics=Arrhenius(A=(7.1e+12,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), + rank = 1, + shortDesc = u"""Shock Tube""", + longDesc = +u""" +p. 4180, Table 2, rxn 1 +J. Dammeier , M. Colberg, G. Friedrichs, +Phys. Chem. Chem. Phys., 2007, 9, 4177-4188 +doi: 10.1039/B704197G + +[Also available from: Z.F. Xu, C.-H. Hsu, M.C. Lin, J. Chem. Phys., 2005, 122, 234308, doi: 10.1063/1.1917834 +calculations done at the G2M(CC5)//B3LYP/6-311G(d, p) level of theory +T ranges: 200-500 & 500-3000 K] +""", +) + +entry( + index = 11, + label = "HCO + NO2 <=> CO + HONO", + kinetics=Arrhenius(A=(1.24e+23,'cm^3/(mol*s)'), n=-3.29, Ea=(2355,'cal/mol'), T0=(1,'K'), Tmin=(1140,'K'), Tmax=(1650,'K')), + rank = 1, + shortDesc = u"""Shock Tube""", + longDesc = +u""" +p. 463, Table II, rxn 2 +C-Y. Lin, H-T. Wang, M.C. Lin, C.F. Melius, +Int. J. Chem. Kin, 1990, 22(5), 455-482 +doi: 10.1002/kin.550220504 +""", +) + diff --git a/input/kinetics/families/Disproportionation/groups.py b/input/kinetics/families/Disproportionation/groups.py index a891b1b313..f3936be5b1 100644 --- a/input/kinetics/families/Disproportionation/groups.py +++ b/input/kinetics/families/Disproportionation/groups.py @@ -1207,6 +1207,49 @@ kinetics = None, ) +entry( + index = 301, + label = "N5_rad", + group = +""" +1 *1 [N5s,N5d,N5dd,N5t,N5b] u1 +""", + kinetics = None, +) + +entry( + index = 302, + label = "N5s_rad", + group = +""" +1 *1 N5s u1 p0 +""", + kinetics = None, +) + +entry( + index = 303, + label = "N5d_rad", + group = +""" +1 *1 N5d u1 p0 c+1 {2,D} {3,S} +2 R!H u0 px c0 {1,D} +3 R!H u0 px c-1 {1,S} +""", + kinetics = None, +) + +entry( + index = 304, + label = "N5t_rad", + group = +""" +1 *1 N5t u1 p0 cx {2,T} +2 R!H ux px cx {1,T} +""", + kinetics = None, +) + entry( index = 2, label = "XH_Rrad", @@ -2789,7 +2832,10 @@ L5: N3d_rad/C L5: N3d_rad/O L5: N3d_rad/N - L3: H_rad + L3: N5_rad + L4: N5s_rad + L4: N5d_rad + L4: N5t_rad L1: XH_Rrad_birad L2: XH_Rrad L3: XH_s_Rrad diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index 89ffa15684..6f9545c602 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1105,3 +1105,204 @@ multiplicity 2 10 O u0 p2 c0 {3,D} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} + +CH3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CHNH_1 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH3CHNH_2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} + +N2H4 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3CH2NH2_2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH3CH2NH2_3 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH2CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CH3CHNH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3CH2NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2CHNH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {4,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH3CHN +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +NH +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +NH2b +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH4b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH3b +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H5b +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +HNCO +1 *1 N u0 p1 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 *2 H u0 p0 c0 {1,S} + +NCO +multiplicity 2 +1 *1 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 2b9f159554..a41e730e07 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -1510,3 +1510,426 @@ [ This rate was obtained by personal communication as of Sept 2012] """, ) + +entry( + index = 1201, + label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", + degeneracy = 3, + kinetics = Arrhenius( + A = (9.07e+04, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (6800, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1202, + label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", + degeneracy = 2, + kinetics = Arrhenius( + A = (9.54e+03, 'cm^3/(mol*s)'), + n = 2.94, + Ea = (500, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1203, + label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", + degeneracy = 2, + kinetics = Arrhenius( + A = (8.04e+04, 'cm^3/(mol*s)'), + n = 2.64, + Ea = (5500, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1204, + label = "CH3CH2NH2_1 + CH3 <=> CH2CH2NH2 + CH4", + degeneracy = 3, + kinetics = Arrhenius( + A = (3.28e-04, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (7000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1205, + label = "CH3CH2NH2_2 + CH3 <=> CH3CHNH2 + CH4", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.76e-02, 'cm^3/(mol*s)'), + n = 4.23, + Ea = (4200, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1206, + label = "CH3CH2NH2_3 + CH3 <=> CH3CH2NH + CH4", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.27e-02, 'cm^3/(mol*s)'), + n = 4.41, + Ea = (4800, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1207, + label = "CH3CH2NH2_1 + NH2 <=> CH2CH2NH2 + NH3", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.44e-02, 'cm^3/(mol*s)'), + n = 4.43, + Ea = (3600, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1208, + label = "CH3CH2NH2_2 + NH2 <=> CH3CHNH2 + NH3", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.28e+00, 'cm^3/(mol*s)'), + n = 3.75, + Ea = (1000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1209, + label = "CH3CH2NH2_3 + NH2 <=> CH3CH2NH + NH3", + degeneracy = 2, + kinetics = Arrhenius( + A = (9.73e-02, 'cm^3/(mol*s)'), + n = 4.03, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1210, + label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", + degeneracy = 3, + kinetics = Arrhenius( + A = (7.94e+02, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +u""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 1211, + label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", + degeneracy = 2, + kinetics = Arrhenius( + A = (3.28e+05, 'cm^3/(mol*s)'), + n = 2.24, + Ea = (-3040, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +u""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 1212, + label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.12e+05, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (-2860, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + longDesc = +u""" +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""", +) + +entry( + index = 1213, + label = "N2H4 + H <=> N2H3 + H2", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.48e+08, 'cm^3/(mol*s)'), + n = 1.69, + Ea = (4000, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1214, + label = "N2H4 + CH3 <=> N2H3 + CH4", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.77e+01, 'cm^3/(mol*s)'), + n = 3.60, + Ea = (3500, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1215, + label = "N2H4 + NH2 <=> N2H3 + NH3", + degeneracy = 4, + kinetics = Arrhenius( + A = (2.59e+03, 'cm^3/(mol*s)'), + n = 2.83, + Ea = (700, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1216, + label = "CH3CHNH_1 + H <=> CH2CHNH + H2", + degeneracy = 3, + kinetics = Arrhenius( + A = (3.98e+04, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (4400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1217, + label = "CH3CHNH_2 + H <=> CH3CHN + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.19e+07, 'cm^3/(mol*s)'), + n = 1.96, + Ea = (2400, 'cal/mol'), + T0 = (1, 'K'), + Tmin = (700, 'K'), + Tmax = (2000, 'K'), + ), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 1230, + label = "NH + CH4b <=> NH2b + CH3b", + degeneracy = 1, + kinetics = Arrhenius( + A = (9e13, 'cm^3/(mol*s)', '*|/', 1.5), + n = 0, + Ea = (84, 'kJ/mol', '+|-', 5), + T0 = (1, 'K'), + Tmin = (1150, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Wagner""", + longDesc = +u""" +Experimental measurements + +Michael Röhrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858–863, June 1994 +DOI: 10.1002/bbpc.19940980615 +""", +) + +entry( + index = 1231, + label = "NH + C2H6 <=> NH2b + C2H5b", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e13, 'cm^3/(mol*s)', '*|/', 1.75), + n = 0, + Ea = (70, 'kJ/mol', '+|-', 5), + T0 = (1, 'K'), + Tmin = (1150, 'K'), + Tmax = (1500, 'K'), + ), + rank = 1, + shortDesc = u"""Wagner""", + longDesc = +u""" +Experimental measurements + +Michael Röhrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3Σ−) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft für physikalische Chemie Volume 98, Issue 6, pages 858–863, June 1994 +DOI: 10.1002/bbpc.19940980615 +""", +) + +entry( + index = 1232, + label = "NH + HNCO <=> NH2b + NCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.26e12, 'cm^3/(mol*s)'), + n = 1.82, + Ea = (99.82, 'kJ/mol'), + T0 = (1, 'K'), + Tmin = (1000, 'K'), + Tmax = (3000, 'K'), + ), + rank = 3, + shortDesc = u"""Sun""", + longDesc = +u""" +calculated at UQCISD(T)/6-311G** level +Zhen-Feng Xu and Jia-Zhong Sun +Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH → NCO + NH2 +J. Phys. Chem. A, 1998, 102 (7), pp 1194–1199 +DOI: 10.1021/jp972959n +""", +) \ No newline at end of file diff --git a/input/kinetics/families/R_Addition_MultipleBond/groups.py b/input/kinetics/families/R_Addition_MultipleBond/groups.py index 73e16077e1..bcfe13dc62 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/input/kinetics/families/R_Addition_MultipleBond/groups.py @@ -55,6 +55,18 @@ kinetics = None, ) +entry( + index = 1500, + label = "Cdd_Od-N3d", + group = +""" +1 *1 Cdd u0 {2,D} {3,D} +2 *2 Od u0 {1,D} +3 N3d u0 {1,D} +""", + kinetics = None, +) + entry( index = 5, label = "CO2", @@ -4856,6 +4868,21 @@ kinetics = None, ) +entry( + index = 1499, + label = "Cds-N3sH_Cds", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {4,S} +2 *2 Cd u0 {1,D} {5,S} {6,S} +3 N3s u0 {1,S} +4 H u0 {1,S} +5 R u0 {2,S} +6 R u0 {2,S} +""", + kinetics = None, +) + entry( index = 327, label = "Cds-OsH_Cds", @@ -16261,7 +16288,10 @@ entry( index = 395, label = "NJ", - group = "OR{N3J}", + group = +""" +1 *3 N u1 +""", kinetics = None, ) @@ -16584,6 +16614,7 @@ L4: CO2 L4: Ck_O L4: C=S_O + L4: Cdd_Od-N3d L3: CO_O L4: CO-HH_O L4: CO-NdH_O @@ -16913,6 +16944,7 @@ L4: Cds-SsH_Cds L4: Cds-SsCs_Cds L4: Cds-SsSs_Cds + L4: Cds-N3sH_Cds L4: Cds-OsH_Cds L5: Cds-OsH_Cds-CsH L4: Cds-OsCs_Cds diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 265ba3db7e..3a14f4f8e5 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -2365,3 +2365,47 @@ butene1_1 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +CH2CHNH2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 C u0 p0 c0 {1,D} {5,S} {6,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +NH2 +multiplicity 2 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2NH +1 *2 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *1 N u0 p1 c0 {1,D} {5,S} +5 H u0 p0 c0 {4,S} + +CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 202b94966f..e683d81793 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -1194,3 +1194,42 @@ """, ) +entry( + index = 73, + label = "CH2CHNH2 + H <=> CH2CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.141e+07, 's^-1'), n=1.767, Ea=(3729, 'cal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 74, + label = "ethene + NH2 <=> CH2CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.228e+03, 's^-1'), n=2.756, Ea=(1658, 'cal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + +entry( + index = 75, + label = "CH2NH + H <=> CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.475e+08, 's^-1'), n=1.674, Ea=(2295, 'cal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""CBS-QB3""", + longDesc = +u""" +Ethylamine paper +""", +) + diff --git a/input/kinetics/families/R_Recombination/groups.py b/input/kinetics/families/R_Recombination/groups.py index aea92e7ca9..ba0238e2f2 100644 --- a/input/kinetics/families/R_Recombination/groups.py +++ b/input/kinetics/families/R_Recombination/groups.py @@ -1212,6 +1212,16 @@ entry( index = 104, + label = "N1s_rad", + group = +""" +1 * N1s u1 p2 +""", + kinetics = None, +) + +entry( + index = 105, label = "N3_rad", group = """ @@ -1221,7 +1231,7 @@ ) entry( - index = 105, + index = 106, label = "N3s_rad", group = """ @@ -1231,7 +1241,19 @@ ) entry( - index = 106, + index = 107, + label = "N3s_pri_rad", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 108, label = "NH2_rad", group = """ @@ -1241,22 +1263,46 @@ """, kinetics = None, ) - + entry( - index = 107, - label = "N3s_rad_pri", + index = 109, + label = "N3s-Cs", group = """ 1 * N3s u1 {2,S} {3,S} 2 H u0 {1,S} -3 R!H u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 110, + label = "N3s-Os", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 111, + label = "N3s-N3s", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 H u0 {1,S} +3 N3s u0 {1,S} """, kinetics = None, ) entry( - index = 108, - label = "N3s_rad_sec", + index = 113, + label = "N3s_sec_rad", group = """ 1 * N3s u1 {2,S} {3,S} @@ -1267,7 +1313,79 @@ ) entry( - index = 109, + index = 114, + label = "N3s-CsCs", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Cs u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 115, + label = "N3s-CsOs", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 116, + label = "N3s-CsN3s", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 Cs u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 117, + label = "N3s-OsOs", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 Os u0 {1,S} +3 Os u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 118, + label = "N3s-OsN3s", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 Os u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 119, + label = "N3s-N3sN3s", + group = +""" +1 * N3s u1 {2,S} {3,S} +2 N3s u0 {1,S} +3 N3s u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 120, label = "N3d_rad", group = """ @@ -1278,21 +1396,107 @@ ) entry( - index = 110, + index = 121, + label = "N3d-Cd", + group = +""" +1 * N3d u1 {2,D} +2 Cd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 122, + label = "N3d-Cdd", + group = +""" +1 * N3d u1 {2,D} +2 Cdd u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 123, + label = "N3d-Od", + group = +""" +1 * N3d u1 {2,D} +2 Od u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 130, + label = "N5d-OdOs", + group = +""" +1 * N5d u1 p0 c+1 {2,D} {3,S} +2 Od u0 {1,D} +3 Os u0 p3 c-1 (1,S) +""", + kinetics = None, +) + +entry( + index = 124, + label = "N3d-N3d", + group = +""" +1 * N3d u1 {2,D} +2 N3d u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 125, label = "N5_rad", group = """ -1 * [N5s,N5d,N5t] u1 +1 * [N5s,N5d,N5t,N5b] u1 p0 """, kinetics = None, ) entry( - index = 111, + index = 126, + label = "N5s_rad", + group = +""" +1 * N5s u1 p0 +""", + kinetics = None, +) + +entry( + index = 127, label = "N5d_rad", group = """ -1 * N5d u1 +1 * N5d u1 p0 +""", + kinetics = None, +) + +entry( + index = 128, + label = "N5t_rad", + group = +""" +1 * N5t u1 p0 +""", + kinetics = None, +) + +entry( + index = 129, + label = "N5b_rad", + group = +""" +1 * N5b u1 p0 """, kinetics = None, ) @@ -1395,14 +1599,32 @@ L5: CsJ-CsCdSs L5: CsJ-CsC=SSs L4: CsJ-SsSsSs + L2: N1s_rad L2: N3_rad L3: N3s_rad L4: NH2_rad - L4: N3s_rad_pri - L4: N3s_rad_sec + L4: N3s_pri_rad + L5: N3s-Cs + L5: N3s-Os + L5: N3s-N3s + L4: N3s_sec_rad + L5: N3s-CsCs + L5: N3s-CsOs + L5: N3s-CsN3s + L5: N3s-OsOs + L5: N3s-OsN3s + L5: N3s-N3sN3s L3: N3d_rad + L4: N3d-Cd + L4: N3d-Cdd + L4: N3d-Od + L4: N3d-N3d L2: N5_rad + L3: N5s_rad L3: N5d_rad + L4: N5d-OdOs + L3: N5t_rad + L3: N5b_rad """ ) diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index 44fc2b4d84..e0febdabc5 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -2421,6 +2421,82 @@ shortDesc = u"""A. G. Vandeputte estimated value""", ) +entry( + index = 600, + label = "N5d-OdOs;O_rad", + kinetics = ArrheniusEP( + A = (3.5e+12, 'cm^3/(mol*s)'), + n = 0.24, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 1, + shortDesc = u"""Experimental, J. Hahn, K. Luther and J. Troe""", + longDesc = +u""" +J. Hahn, K. Luther and J. Troe +Experimental and theoretical study of the temperature and pressure dependences of the recombination reactions O + NO2(+M) → NO3(+M) and NO2 + NO3(+M) → N2O5(+M) +Phys. Chem. Chem. Phys., 2000, 2, 5098-5104 +DOI: 10.1039/B005756H + +NO2 + O <=> NO3 + +Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 712) +and in the Nitrogen_Glarborg_Gimenez_et_al library (index 936) + +The high-pressure limit kinetics was taken. Troe coefficients are: + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.5e+12, 'cm^3/(mol*s)'), n=0.24, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.5e+20, 'cm^6/(mol^2*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.71, + T3 = (1e-30, 'K'), + T1 = (1700, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +""", +) + +entry( + index = 601, + label = "N5d-OdOs;O_pri_rad", + kinetics = ArrheniusEP( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + alpha = 0, + E0 = (0, 'kcal/mol'), + Tmin = (300, 'K'), + Tmax = (2500, 'K'), + ), + rank = 3, + shortDesc = u"""J. Troe""", + longDesc = +u""" +J. Troe +Analysis of the temperature and pressure dependence of the reaction HO + NO2 + M ⇔ HONO2 + M +International Journal of Chemical Kinetics, Volume 33, Issue 12 December 2001 Pages 878–889 +DOI: 10.1002/kin.10019 + +NO2 + OH <=> HONO2; T range: 50 to 1400 K, P range: 10E-4 to 10E3 bar + +Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 713) +and in the Nitrogen_Glarborg_Gimenez_et_al library (index 937) + +The high-pressure limit kinetics was taken. Troe coefficients are: + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.938e+25, 'cm^6/(mol^2*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.4, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), +""", +) + entry( index = 3000, label = "H_rad;SsJ-H", diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 01e9adb5e2..43d8414496 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -197,3 +197,51 @@ multiplicity 2 3 O u0 p2 c0 {1,D} 4 O u1 p2 c0 {2,S} +CH3NO2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 N u0 p0 c+1 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 O u0 p3 c-1 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H8 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H10 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 92f9f19c6e..a8e3490115 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -242,8 +242,6 @@ """, ) - - entry( index = 10, label = "C5H5 + C2H5 <=> C7H10", @@ -262,3 +260,84 @@ """, ) +entry( + index = 15, + label = "CH3NO2 <=> CH3 + NO2", + kinetics = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Experimental, P. Glarborg, A.B. Bendtsen, J.A. Miller""", + longDesc = +u""" +P. Glarborg, A.B. Bendtsen, J.A. Miller +Nitromethane Dissociation: Implications for the CH3 + NO2 Reaction +International Journal of Chemical Kinetics Volume 31, Issue 9, pages 591–602, 1999 +DOI: 10.1002/(SICI)1097-4601(1999)31:9<591::AID-KIN1>3.0.CO;2-E + +Also appears in the Nitrogen_Glarborg_Zhang_et_al library (index 671) +and in the Nitrogen_Glarborg_Gimenez_et_al library (index 953) + +The high-pressure limit kinetics was taken. Troe coefficients are: + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.8e+16, 's^-1'), n=0, Ea=(58500, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.259e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (42000, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.183, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), +""", +) + +entry( + index = 20, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(9.45e+14, 'cm^3/(mol*s)'), n=-0.538, Ea=(135.1, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + rank = 2, + shortDesc = u"""CASPT2/cc-pvdz""", + longDesc = +u""" +S.J. Klippenstein, Y. Georgievskiia, L.B. Hardingb +Predictive theory for the combination kinetics of two alkyl radicals +Phys. Chem. Chem. Phys., 2006, 8, 1133-1147 +doi: 10.1039/B515914H +""", +) + +entry( + index = 21, + label = "CH3 + C2H5 <=> C3H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+15, 'cm^3/(mol*s)'), n=-0.562, Ea=(20.5, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + rank = 2, + shortDesc = u"""CASPT2/cc-pvdz""", + longDesc = +u""" +S.J. Klippenstein, Y. Georgievskiia, L.B. Hardingb +Predictive theory for the combination kinetics of two alkyl radicals +Phys. Chem. Chem. Phys., 2006, 8, 1133-1147 +doi: 10.1039/B515914H +""", +) + +entry( + index = 22, + label = "C2H5 + C2H5 <=> C4H10", + degeneracy = 1, + kinetics = Arrhenius(A=(8.73e+14, 'cm^3/(mol*s)'), n=-0.699, Ea=(-3.2, 'cal/mol'), T0=(1, 'K'), Tmin=(200, 'K'), Tmax=(2000, 'K')), + rank = 2, + shortDesc = u"""CASPT2/cc-pvdz""", + longDesc = +u""" +S.J. Klippenstein, Y. Georgievskiia, L.B. Hardingb +Predictive theory for the combination kinetics of two alkyl radicals +Phys. Chem. Chem. Phys., 2006, 8, 1133-1147 +doi: 10.1039/B515914H +""", +) + diff --git a/input/kinetics/families/intra_H_migration/rules.py b/input/kinetics/families/intra_H_migration/rules.py index 2888d30d6b..02d58f7854 100644 --- a/input/kinetics/families/intra_H_migration/rules.py +++ b/input/kinetics/families/intra_H_migration/rules.py @@ -3518,7 +3518,7 @@ index = 798, label = "R3H_SS_O;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (4.71e+08, 's^-1'), + A = (1.57e+08, 's^-1'), n = 1.45, alpha = 0, E0 = (42.27, 'kcal/mol'), @@ -3529,7 +3529,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +CH3OO to CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3537,7 +3537,7 @@ index = 799, label = "R3H_SS_O;O_rad_out;Cs_H_out_H/NonDeC", kinetics = ArrheniusEP( - A = (6.66e+08, 's^-1'), + A = (3.33e+08, 's^-1'), n = 1.28, alpha = 0, E0 = (39.74, 'kcal/mol'), @@ -3548,7 +3548,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +CH3CH2OO to CH3CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3556,7 +3556,7 @@ index = 800, label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs)", kinetics = ArrheniusEP( - A = (2.43e+09, 's^-1'), + A = (1.22e+09, 's^-1'), n = 1.17, alpha = 0, E0 = (39.66, 'kcal/mol'), @@ -3567,7 +3567,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +CH3CH2CH2OO to CH3CH2CHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3575,7 +3575,7 @@ index = 801, label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs)", kinetics = ArrheniusEP( - A = (1.07e+10, 's^-1'), + A = (5.35e+9, 's^-1'), n = 0.98, alpha = 0, E0 = (39.58, 'kcal/mol'), @@ -3586,7 +3586,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +(CH3)2CHCH2OO to (CH3)2CHCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3594,7 +3594,7 @@ index = 802, label = "R3H_SS_O;O_rad_out;Cs_H_out_H/(NonDeC/Cs/Cs/Cs)", kinetics = ArrheniusEP( - A = (6.62e+09, 's^-1'), + A = (3.31e+09, 's^-1'), n = 1.04, alpha = 0, E0 = (39.34, 'kcal/mol'), @@ -3605,7 +3605,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +(CH3)3CCH2OO to (CH3)3CCHOOH, degeneracy=2, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3624,7 +3624,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +(CH3)2CHOO to (CH3)2COOH, degeneracy=1, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3632,7 +3632,7 @@ index = 804, label = "R4H_SSS_OCs;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (1.99e+11, 's^-1'), + A = (6.63e+10, 's^-1'), n = 0.15, alpha = 0, E0 = (34.21, 'kcal/mol'), @@ -3643,7 +3643,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +CH3CH2OO to CH2CH2OOH, degeneracy=3, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3651,7 +3651,7 @@ index = 805, label = "R4H_SSS_O(Cs)Cs;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (6.38e+08, 's^-1'), + A = (1.06e+08, 's^-1'), n = 1.06, alpha = 0, E0 = (33.51, 'kcal/mol'), @@ -3662,7 +3662,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +(CH3)2CHOO to CH3(CH2)CHOOH, degeneracy=6, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) @@ -3670,7 +3670,7 @@ index = 806, label = "R4H_SSS_O(Cs)CsCs;O_rad_out;Cs_H_out_2H", kinetics = ArrheniusEP( - A = (5.06e+08, 's^-1'), + A = (5.62e+07, 's^-1'), n = 1.2, alpha = 0, E0 = (33.53, 'kcal/mol'), @@ -3681,7 +3681,7 @@ shortDesc = u"""Sumathy CBS-Q calculations""", longDesc = u""" -Sumathy CBS-Q calculations +(CH3)3COO to (CH3)2(CH2)COOH, degeneracy=9, rate for per hydrogen, J. Phys. Chem. A.,Vol.114,No.18,2010 """, ) diff --git a/input/kinetics/families/intra_substitutionS_isomerization/groups.py b/input/kinetics/families/intra_substitutionS_isomerization/groups.py index 6dc2c0db62..91e660f290 100644 --- a/input/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/input/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -1067,45 +1067,6 @@ kinetics = None, ) -entry( - index = 190, - label = "S-Ss(H)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ss u0 {1,S} {4,S} -4 H u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 191, - label = "S-Ss(Cs)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 *2 Ss u0 {1,S} -3 Ss u0 {1,S} {4,S} -4 Cs u0 {3,S} -""", - kinetics = None, -) - -entry( - index = 192, - label = "S-Ss(Ss)Ss", - group = -""" -1 *1 Ss u0 {2,S} {3,S} -2 Ss u0 {1,S} -3 *2 Ss u0 {1,S} {4,S} -4 Ss u0 {3,S} -""", - kinetics = None, -) - tree( """ L1: XSYJ @@ -1191,9 +1152,6 @@ L4: S-Ss(Ss)C L2: S-HSs L2: S-SsSs - L3: S-Ss(Cs)Ss - L3: S-Ss(Ss)Ss - L3: S-Ss(H)Ss """ ) diff --git a/input/kinetics/families/lone_electron_pair_bond/groups.py b/input/kinetics/families/lone_electron_pair_bond/groups.py index ac8514e139..f5ce1e0b45 100644 --- a/input/kinetics/families/lone_electron_pair_bond/groups.py +++ b/input/kinetics/families/lone_electron_pair_bond/groups.py @@ -5,6 +5,19 @@ shortDesc = u"" longDesc = u""" +After review by alongd and nyee, this family looks deprecated or unfinished. + +Currently, we expect O atom in RMG to be in triplet, not singlet state. +Therefore this family will never be found by RMG in its current state. + +If we naively changed O atom to triplet state for this family, the +entire family would be spin-forbidden + +It is likely that this actually occurs through some two-step reaction pathway +through an exicted triplet state. + +NRRR + O(T) <=> ONRRR(T) +ONRRR(T) + M <=> ONRRR(S) + M """ template(reactants=["N3sRRR", "O_atom_singlet"], products=["N3sRRRO"], ownReverse=False) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index b0bdd8b741..a5b84ee997 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -19,6 +19,7 @@ '2+2_cycloaddition_CO':True, '2+2_cycloaddition_Cd':True, 'Birad_recombination':True, +'CO_Disproportionation':True, 'Cyclic_Ether_Formation':True, 'Diels_alder_addition':True, 'Disproportionation':True, diff --git a/input/kinetics/libraries/CurranPentane/dictionary.txt b/input/kinetics/libraries/CurranPentane/dictionary.txt new file mode 100644 index 0000000000..6ea3b910d6 --- /dev/null +++ b/input/kinetics/libraries/CurranPentane/dictionary.txt @@ -0,0 +1,11332 @@ +HOCHO +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C4H71-3OOH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +IC3H5COCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {9,D} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H72-1,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +QC3H5OHP +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +IC4H7-I1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} + +TC4H8O2H-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +IC3H6CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} + +CCYCCOOC-T1 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +CCYCCC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +HCCOH +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +P-OC6H5OJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,S} {5,S} {11,D} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {6,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +OCH2OCHO +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} + +OCH2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +TQC3H5OHTO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {2,S} {14,S} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +C4H71-1,2OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {6,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} + +HOCH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CHOCH2CH2CH2CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +NC3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C2H3COCH3 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H5CH(CH2O)CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +HOCH2OCO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {7,S} +4 C u1 p0 c0 {2,S} {8,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 O u0 p2 c0 {4,D} + +C5H91-3,5OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +IQC4H7OHTO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {1,S} {17,S} +7 O u0 p2 c0 {3,S} {16,S} +8 O u0 p2 c0 {5,S} {18,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} + +CH2CH2OCH2CH2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +PC3H4OH-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C5H10OOH1-5O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +PC4H8OH +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {2,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CC5H9-B +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +CC5H9-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9C-AOOH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +H15DE25DM-AO +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {13,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u1 p2 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +CHOCHO +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2CYCOOC-I1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +SC2H4OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C5H9O1-5OOH-2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +C5H10OOH1-3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C5H10OOH2-3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C5H9C-BOOH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +IQC4H8OTQ-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {18,S} +9 O u1 p2 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +IC5KETCB +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +CC5H10OOH-AO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C6H4OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {9,S} +4 C u0 p0 c0 {1,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u1 p0 c0 {4,S} {5,D} +7 O u0 p2 c0 {1,S} {12,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C3H6CHO-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} + +DC5H10OOH-AO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C5H9OA-BOOH-D +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H93-2,4OOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {1,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +OCH2O2H +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +IC4H6Q2-II +1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C4H71-2,3OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {2,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +TC3H6OH +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 O u0 p2 c0 {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} + +C5H9D-A,BOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CdCCJCdCOH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C5H10OOH2-5O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +DC5H10OOH-CO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +CC4H8O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H6-L +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +AC5H10OOH-AO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +NEOC5H10OOH-O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +IC5H12 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +CH3CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +C4H6O23 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 O u0 p2 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C6H5OH +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {12,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} + +C2H5COC2H4O +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {16,D} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +OC6H4OH +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {5,D} {6,S} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {8,S} +6 C u0 p0 c0 {3,D} {4,S} {12,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u1 p2 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +IC3H7O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} + +C5H9B-A,COOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C5H9O1-3OOH-5 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +IC3H5OOCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 C u1 p0 c0 {6,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +TQC3H5OHIO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {14,S} +6 O u0 p2 c0 {2,S} {13,S} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C5H9O1-3OOH-2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C3H2(S) +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u0 p1 c0 {2,D} + +IQC3H5OTQ-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {4,S} {14,S} +7 O u0 p2 c0 {5,S} {15,S} +8 O u1 p2 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +HOCOCQ(CH3)2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {14,D} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H9OA-DOOH-B +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9OA-DOOH-C +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9OA-DOOH-A +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} + +IQJC3H6OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {13,S} +5 O u0 p2 c0 {2,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {5,S} +13 H u0 p0 c0 {4,S} + +C5H92-5OOH +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {16,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} + +CH3OCH3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +H2C4O +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {7,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {4,D} + +IC4H8O2H-T +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} + +QCYC(CCOC)OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C5H91-5OOH +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +IC4H8O2H-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C5H9C-B,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +IC4H8OH-IT +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} + +CC5H10OOH-D +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +CdCCdCCJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +IC3H7O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} + +SC3H5CHO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} + +CH2OCH2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} + +IC2H4OHCHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CO2C5H10OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {19,S} +7 O u0 p2 c0 {3,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {7,S} +19 H u0 p0 c0 {6,S} + +CH3COCH3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} + +CH3COCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CC5H10OOH-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H9C-A,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +IQC3H5OHPJO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,S} {14,S} +6 O u0 p2 c0 {3,S} {13,S} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u1 p2 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} + +C5H10-2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} + +CH3COCHO +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} + +TC4H9O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H10OOH3-1O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +CHOCH2C3H6O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +O-C6H4O2 +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C5H91-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9D-A,COOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C2H5CHCO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} + +SC4H8OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +IC3H7O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +SC4H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} + +C5H9O1-5OOH-3 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +IC4H7O2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 O u1 p2 c0 {5,S} + +CH3COCH(CH3)CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +CC5H10OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C6H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u1 p0 c0 {1,D} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {9,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} + +CdCYCCOC +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H9OC-DOOH-A +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +CH3OCHO +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} + +C3H5OH +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C5H9B-AOOH +1 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +IC3H5CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} + +CH3COCH2C2H4O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +BC5H10OOH-AO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +AC5H10OH +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 O u0 p2 c0 {2,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} + +C5H9O2-4OOH-3 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +DC5H11O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {9,S} {16,S} {17,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C3H6OOH1-3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {3,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} + +IC4H8O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +A-BC5H10O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 O u0 p2 c0 {1,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +SC4H7OH-IP +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 O u0 p2 c0 {3,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +IQC4H7OHTQ-P +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {3,S} {9,S} +7 O u0 p2 c0 {1,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 O u0 p2 c0 {6,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +NC3H7CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} + +TIC4H7Q2-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +CC5H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +O2CH2OCH2O2H +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {11,S} +6 O u0 p2 c0 {4,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 O u1 p2 c0 {5,S} +12 H u0 p0 c0 {6,S} + +H15DE25DM-S +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {3,S} {6,S} {8,D} +6 C u1 p0 c0 {1,S} {5,S} {17,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +AC5H10OOH-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +AC5H10OOH-D +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +CH3COCH2OCH2CH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C-DC5H10O +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C2H5COCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H5COCH3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} + +H15DE25DM-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {4,D} {20,S} {21,S} +7 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} + +C6H5OOH +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {3,D} {5,S} {12,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +C5H91-3,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +IQC3H6OT +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} + +NEOC5H9O-OOH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +IQC3H5OHQ-SJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {6,S} {12,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {15,S} +8 O u0 p2 c0 {6,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} + +C3H6O1-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C3H6O1-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH2CO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +CH3CO3H +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} + +B2E3M1OJ +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} + +C5H92-4OOH +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {16,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} + +CHOC3H6CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +C5H9B-C,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C5H9D-A,AOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +AC5H9O-A2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u1 p2 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +NC5KET32 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +PC4H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} + +C4H71-3,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {2,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C5H10OOH2-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +TC3H6OCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} + +IC3H5COHQ +1 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {1,S} {14,S} +7 O u0 p2 c0 {5,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +NEOC5H11O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} + +C4H7O1-2OOH-4 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} + +C6H9-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H7O1-2OOH-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} + +C5H10OOH1-4O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +COHOOHCY(COC) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {2,S} {12,S} +7 O u0 p2 c0 {5,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +NEOC5H9Q2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +TQC3H5OHIQ-P +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {2,S} {13,S} +7 O u0 p2 c0 {4,S} {14,S} +8 O u0 p2 c0 {5,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +C +multiplicity 3 +1 C u2 p1 c0 + +CH +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +TQC3H5OHIQ-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {14,S} +7 O u0 p2 c0 {5,S} {15,S} +8 H u0 p0 c0 {1,S} +9 O u1 p2 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +IC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +NC5KET31 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {2,S} {17,D} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +C5H10OOH2-1O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +TC3H6O2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 O u1 p2 c0 {5,S} + +IC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C2H3CHOCH2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} + +SC4H9O2H +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +IC4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +IC5KETCA +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +IC5KETCD +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +C2H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC5H10OOH-DO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +BC5H11O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +IC4H8OH-TI +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C5H9A-B,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CY(CCOC)OH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +HO2CHO +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +A-DC5H10O +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +AC5H10OOH-BO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +CH3COCH2CH2CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u1 p2 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +C2H3COHOOH +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {11,S} +6 O u0 p2 c0 {4,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +A-AC5H10O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +DC5H10OOH-C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +CO(CH2OOH)2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {13,S} +7 O u0 p2 c0 {5,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 O u0 p2 c0 {3,D} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +DC5H10OOH-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +AC5H10OOH-DO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C4H8O1-2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H8O1-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CCY(CCOC)OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {1,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C2CY(COC)OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +C4H8O1-4 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H92-1OOH +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {2,S} {4,D} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +CC5H9O-B +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H8O2-3 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +CC5H10OOH-BO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +CCY(COC)OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {2,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +PC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +P-C6H3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,D} +5 C u0 p0 c0 {2,S} {6,D} {11,S} +6 C u1 p0 c0 {4,S} {5,D} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {5,S} + +C5H9B-DOOH +1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +CC5H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} + +C5H9O2-3OOH-4 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +AC5H10OOH-C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H4OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {3,S} {4,D} {9,S} +6 O u0 p2 c0 {1,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} + +FULVENE +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C5H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C5H11-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {2,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +C5H11-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} + +HCCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 O u0 p2 c0 {2,D} + +CHOC(CH3)OHCH2Q +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {1,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C5H92-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H92-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H72-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} + +AC4H7OOH +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C5H9B-A,AOOH +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C4H71-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H71-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H71-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C4H71-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +IC4H7OOCH3 +1 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CCYCCOOC-I2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {6,S} {13,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C5H92-3,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +BC5H10OOH-CO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +CH2O2H +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C5H9OC-DOOH-B +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H91-4OOH +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +CHCHO +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH2OCHO +multiplicity 2 +1 C u1 p0 c0 {3,S} {4,S} {5,S} +2 C u0 p0 c0 {3,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +NEOC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +NEOC5H12 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +TQJC4H8OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 O u0 p2 c0 {2,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +16 H u0 p0 c0 {6,S} + +B1E3M3J +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +TQC4H7OHI +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {6,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +TC4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C5H4O +1 C u0 p0 c0 {2,S} {5,S} {6,D} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 O u0 p2 c0 {1,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +IC3H5CHO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H6-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} + +C5H92-1,5OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {3,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +SC3H5OOH +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +NC3H7CHO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} + +C5H9OA-COOH-D +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9OA-COOH-B +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +C5H9OA-COOH-A +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +NEOC5KET +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C3H6OOH1-2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} + +B12DE3M +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +O2C5H10OH-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {18,S} +7 O u0 p2 c0 {2,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +19 H u0 p0 c0 {7,S} + +O2C5H10OH-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {18,S} +7 O u0 p2 c0 {4,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +19 H u0 p0 c0 {7,S} + +BC5H10OOH-DO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C5H9O1-4OOH-5 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +HO2CH2CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u1 p0 c0 {1,S} {7,D} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} +8 H u0 p0 c0 {4,S} + +AC5H10OOH-B +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +SC4H9O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CH2CH2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} + +B-DC5H10O +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C2HCHO +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +IC4H8OOH-IO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {3,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H10OH-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {4,S} {16,S} +6 O u0 p2 c0 {4,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C5H92-3,5OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C5H3O +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {4,S} + +AC5H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {3,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} + +IC4KETIT +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C3H52-1,3OOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {13,S} +7 O u0 p2 c0 {5,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +SC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +CH3CHOOCOCH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 O u1 p2 c0 {5,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +C6H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u1 p0 c0 {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +IC4KETII +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +HO2CH2OCHO +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,D} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} + +IIC4H7Q2-T +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C2H5CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} + +AC3H5OOH +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +CHOCH2OOH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +AO2C5H10OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {18,S} +7 O u0 p2 c0 {3,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +19 H u0 p0 c0 {7,S} + +NEOC5H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} + +IC4H8OOH-TO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H9C-A,AOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +IQC3H5OHPJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +HOCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} + +CH3CHCOCH3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} + +IIC4H7Q2-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +IC3H7CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} + +CH2CHO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} + +C5H9O2-4OOH-1 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9O1-4OOH-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C4H5-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +C5H93-1,4OOH +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CH3OCH2O2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u1 p2 c0 {4,S} + +C4H7O2-1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C4H7O1-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C5H9C-A,BOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +TC3H6O2HCO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 C u1 p0 c0 {1,S} {13,D} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {6,S} + +CdCCdCCOH +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 O u0 p2 c0 {1,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C5H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C4H5-I +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +C4H4O +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 O u0 p2 c0 {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C5H9A-A,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CH3CO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 O u0 p2 c0 {2,D} + +C4H5-N +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +AC5H9-A2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +B13DE2MJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +IC4H9O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +IQJC4H8OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {16,S} +6 O u0 p2 c0 {2,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {6,S} +16 H u0 p0 c0 {5,S} + +CH3OCH2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +B13DE2M +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +H2CC +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CHOCHOCH(CH3)CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +C5H9OA-BOOH-A +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H11O2H-2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} + +C5H11O2H-3 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} + +CH3COCH2O2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 O u1 p2 c0 {4,S} + +C5H11O2H-1 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} + +C5H9OA-BOOH-C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +C4H612 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +IQC4H8OT +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +C5H91-2,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C3H7COCH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +IC3H5OCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u1 p0 c0 {5,S} {11,S} {12,S} +5 O u0 p2 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +B2E2M1OJ +multiplicity 2 +1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +CJdCCdO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u1 p0 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +IQC4H7OHT +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {1,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +IC3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +CC3H4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C3H6CHO-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} + +CC3H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6CHO-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} + +DC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +NC5H12 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +C5H5OH +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 O u0 p2 c0 {1,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C5H10OOH1-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {4,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H10OOH1-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u1 p0 c0 {3,S} {16,S} {17,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H10OH-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {2,S} {16,S} +6 O u0 p2 c0 {1,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C5H10OOH1-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {3,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H10OOH1-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {2,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C2H3O1-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +BO2C5H10OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 O u0 p2 c0 {1,S} {19,S} +7 O u0 p2 c0 {2,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {7,S} +19 H u0 p0 c0 {6,S} + +C5H91-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H91-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C3H6OH2-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +C3H6OH1-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CH3OCH2O +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +OCHO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C5H92-4,5OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CH2OC3H6CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +C4H8-1 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C4H8-2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +BC5H11O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} + +C4H3-I +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +AC5H9-C +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C4H3-N +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +CC5H11O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H91-2,3OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C3H51-2,3OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {13,S} +7 O u0 p2 c0 {4,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C5H10OOH2-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {3,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H10OOH2-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {4,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C5H10OOH2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {1,S} {2,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C6H101-5 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +IC4H9O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CH2C(CH2OOH)2 +1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +CHOCOHCH2OOH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C4H72-1OOH +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} + +C4H72-2,3OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H2 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u2 p0 c0 {2,D} + +C3H3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C3H6OOH1-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C3H6OOH1-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C5H91-2,5OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +NC5KET15 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,D} {17,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +CHOCH2(CH3)C2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +O2CCHOOJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {1,D} +5 O u1 p2 c0 {2,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {3,S} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C5H92-1,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C2H4OCH(CH3)CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +CH2OCH2O2H +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {3,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} + +SC3H5OH +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +TQC4H7OHIQ-P +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {2,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 O u0 p2 c0 {6,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +TQC4H7OHIQ-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {18,S} +9 O u1 p2 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +TQC4H7OHIO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {17,S} +7 O u0 p2 c0 {2,S} {16,S} +8 O u0 p2 c0 {5,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} + +C4H72-2,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C2H2OH +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH2CHCHCHO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {4,S} + +C5H93-1,5OOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CCYCCO-T1 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +TQC4H7OHTO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {2,S} {17,S} +8 O u0 p2 c0 {5,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +CH3COC3H6O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +C2H3OCH2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u1 p0 c0 {4,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6OOH2-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +PC4H9O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +CC5H11O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} + +NEOC5KETOX +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 O u1 p2 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +C5H9OB-COOH-D +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C4H71-1,3OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {2,S} {6,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} + +C5H9OB-COOH-A +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +C4H72-1,3OOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {2,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C4H8OOH1-4O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {4,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C5H9OA-AOOH-C +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9OA-AOOH-B +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +TC3H6OHCHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +IC4H6OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 O u0 p2 c0 {1,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +QC4H7OHP +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +IC3H4CHO-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {7,D} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C5H11O-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {12,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H5OO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {3,D} {5,S} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {7,S} + +C3H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +IC4H7OOIC4H7 +1 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 O u0 p2 c0 {1,S} {10,S} +10 O u0 p2 c0 {2,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} + +NC3H7O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +CHOCOHCH3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +BC5H10OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 O u0 p2 c0 {1,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C5H10OOH2-4O2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C5H93-1,2OOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} + +C5H10OOH3-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C2H3CHO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +IC5KETAA +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C4H72-1,2OOH +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +IC5KETAC +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +NC3H7O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} + +HOCH2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C5H9O1-2O-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 O u1 p2 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +TC4H8OOH-IO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +IC3H5COCH3 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {12,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +IC4H7OOH +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +NC4KET23 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {14,D} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} + +C4H8OOH1-3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +NC4KET21 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {14,D} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} + +C5H10OOH3-2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +NC4KET24 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {14,D} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +L-C6H4 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {9,S} +6 C u0 p0 c0 {4,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} + +O2CH2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} + +O2C2H4OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} + +AC5H10 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +AC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C3H5-S +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CH3CO(CH3)C2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +C4H8OOH2-4O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {3,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +SC4H7OH-I +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +PC4H9O2H +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +C5H9O1-3OOH-4 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +H15DE2M-T +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +CH2CQCOHQ +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {1,S} {12,S} +7 O u0 p2 c0 {4,S} {14,S} +8 O u0 p2 c0 {5,S} {13,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} + +CdCCdCC +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +IC4H8OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +CH3OCO +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u1 p0 c0 {2,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} + +C4H7O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +TC4H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} + +C-C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +CH3CHCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6OOH2-1O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} + +TC4H8CHO +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {14,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {5,D} +15 H u0 p0 c0 {5,S} + +IC3H5OH +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +NEO-C5H10O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H91-4,5OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C4H8OOH1-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {3,S} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C5H9A-C,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C4H8OOH1-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {2,S} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C5H9OB-DOOH-C +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +IC4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C5H9OB-DOOH-A +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9D-B,COOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +SC3H5CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} + +C4H71-1,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u1 p0 c0 {2,S} {6,S} {15,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} + +IC4H7O +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C2H3OOH +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +B1E3M3OJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C3H2C +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C5H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C5H9A-DOOH +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +IC3H5Q +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} + +AC5H11O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} + +IC4H6OOH-I +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} + +CY(COC)COH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} + +IC3H5O2HCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +CH2CCH2OH +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +AC3H5OCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 O u0 p2 c0 {2,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH2COHCH2OOH +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {11,S} +6 O u0 p2 c0 {4,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +O2C4H8CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 O u0 p2 c0 {1,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +17 O u1 p2 c0 {6,S} + +C4H72-3,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +AC5H11O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} + +DC5H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} + +C3H5O(CH3)CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +C4H7O2-3OOH-1 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} + +AC5H9-D +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9O1-4OOH-3 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C2H5O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} + +CHOC4H8O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 O u1 p2 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +C3H3O2H +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,T} +3 O u0 p2 c0 {1,S} {5,S} +4 C u0 p0 c0 {2,T} {8,S} +5 O u0 p2 c0 {3,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} + +OHCY(COCC)OOH +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {12,S} +7 O u0 p2 c0 {5,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +SC3H4OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C5H9A-AOOH +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +HOC3H6O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 O u0 p2 c0 {2,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 H u0 p0 c0 {5,S} + +DC5H11O2H +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3COCH2O +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} + +C5H9O1-2OOH-3 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H9O1-2OOH-4 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C5H11O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11O-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C3H5-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +OC5H7O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {11,D} {12,S} +5 C u0 p0 c0 {3,S} {13,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +13 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {5,S} + +C5H91-3OOH +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +C5H9OA-AOOH-D +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +CH3CHCO +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} + +C3H5-T +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CC5H10OOH-B +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +CCY(CCO)COH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +P-C6H4O2 +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +PC2H4OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C2H4O1-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +HCOH +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H3OH +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C2H3OO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u1 p2 c0 {3,S} + +C5H9O1-2OOH-5 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} + +AC5H9O-C +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +OC4H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u1 p0 c0 {2,S} {11,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +C2H5OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +IC3H6CO +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} + +C4H8OH-1O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 O u0 p2 c0 {3,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +16 H u0 p0 c0 {6,S} + +C5H92-1,3OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {3,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +C5H81-3 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +CH2OCOCH(CH3)CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +HOCdCCJdO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u1 p0 c0 {2,S} {7,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {4,D} +8 H u0 p0 c0 {3,S} + +CJdCCdCCdO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u1 p0 c0 {3,D} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CH2CH2COCH3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C3KET12 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C3KET13 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +IC4H7OH +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C5H9B-A,DOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +NEOC5H10OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +CH3CHCHCO +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} + +NEOC5H11O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +6 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +NC5KET13 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +NC5KET12 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +TC3H6CHO +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} + +NC5KET14 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +O2CHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {2,S} + +CHOIC3H6O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} + +BC5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +BC5H10 +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} + +C4H71-2,4OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} + +C2H4O2H +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +IC3H6OHCHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H8OOH2-1O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {3,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +HOCH2O2H +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} + +HOCdCCdO +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +BC5H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 O u0 p2 c0 {1,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} + +C5H9A-B,COOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +CCY(C2O)CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +DC5H10OOH-B +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +TC4H9O2H +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +C4H8OOH1-2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C5H9A-A,BOOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +O-OC6H5OJ +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {9,D} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C6H6 +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u1 p0 c0 {4,D} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +O2HC4H8CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 C u1 p0 c0 {2,S} {16,D} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {6,D} +17 H u0 p0 c0 {7,S} + +C5H9O2-3OOH-5 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +NC3H7O2H +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} + +IC5KETDC +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +IC5KETDB +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +IC5KETDA +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C2H5CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} + +C5H11O2-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} + +C5H11O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} + +C5H11O2-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {4,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} + +C2H5COCH2CH2O +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {10,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u1 p2 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} + +CH3CO3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} + +IC4H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} + +B-CC5H10O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 O u0 p2 c0 {1,S} {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +TQC3H5OHI +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {5,S} {11,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {3,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +TQC4H8OI +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 O u1 p2 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +C5H10OOH1-2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +CH2CHOOHCOCH3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +BC5H10OOH-A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +IC5KETAD +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +BC5H10OOH-C +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +BC5H10OOH-D +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C2H5O2H +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} + +OC4H6O +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {11,S} +4 C u0 p0 c0 {2,S} {10,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C3H4-P +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H5O1-3OOH-2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +C5H10OOH3-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {3,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +DC5H10OOH-BO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C4H8OOH2-3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} + +C3H4-A +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +TQJC3H6OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 O u0 p2 c0 {2,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 H u0 p0 c0 {5,S} + +IC4H7CHO +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {11,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +IC5KETAB +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +A-CC5H10O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +CHOCH2CH2C2H4O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} + +AC3H4COCH3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C5H9O1-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H7O1-3OOH-4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} + +C4H7O1-3OOH-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} + +TQC3H6OI +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} + +HO2CH2CHO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C5H9O2-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} + +OHCOCOOHCH3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {3,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C2H3CO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} + +C5H9A-A,COOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} + +COHQCYC(COC) +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {2,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +NEOC5KEJOL +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {15,D} +6 O u0 p2 c0 {2,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {6,S} + +C4H71-4OOH +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} + +AC5H10OOH-CO2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} + +C3H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +IC3H7CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} + +C4H8OOH2-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {2,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C5H9A-COOH +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} + +CH3O2H +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C4H8OOH2-1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C4H8OOH2-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {3,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C#CCdCCJ +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} + +NC4KET14 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,D} {14,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +C4H8OOH1-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u1 p0 c0 {2,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +NC4KET12 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +NC4KET13 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,D} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} + +H15DE25DM +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C5H10-1 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C4H7O1-4OOH-2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 O u0 p2 c0 {3,S} {4,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} + +CH3OCH2O2H +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C2H4OCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} + +C5H10O2-3 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 O u0 p2 c0 {1,S} {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} + +C5H10O2-4 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +H15DE25DM-SO +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 O u1 p2 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C3KET21 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {5,S} + +AR +1 Ar u0 p4 c0 + +CdCCJCdO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {7,D} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C5H9O2-3OOH-1 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} + +C4H6O25 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {11,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +CdCCJCdC +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +CH3CHCHCHO +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} + +C4H8OH-2O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {16,S} +6 O u0 p2 c0 {2,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {6,S} +16 H u0 p0 c0 {5,S} + +CdCCdCCJdO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} + +C3H5O1-2OOH-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} + +C5H10O1-3 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H10O1-2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H10O1-5 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C5H10O1-4 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +NC5KET21 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {3,S} {17,D} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +NC5KET23 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +NC5KET24 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + +NC5KET25 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {17,D} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/libraries/CurranPentane/reactions.py b/input/kinetics/libraries/CurranPentane/reactions.py new file mode 100644 index 0000000000..f88e39391e --- /dev/null +++ b/input/kinetics/libraries/CurranPentane/reactions.py @@ -0,0 +1,38580 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CurranPentane" +shortDesc = u"Ignition of pentane isomers" +longDesc = u""" +An ignition delay time and chemical kinetic modeling study of the pentane isomers +John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran +Combustion and Flame, 2016, 163, 138-156 +doi: 10.1016/j.combustflame.2015.09.014 +""" + +entry( + index = 1, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2, + label = "O + H2 <=> H + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(50800, 'cm^3/(mol*s)'), n=2.67, Ea=(6292, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.38e+13, 'cm^3/(mol*s)'), n=0, Ea=(6990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 4, + label = "O + H2O <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.7e+07, 'cm^3/(mol*s)'), + n = 1.704, + Ea = (14986.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 5, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.577e+19, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (104400, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2, 'O=C=O': 3.8, 'CC': 3, 'O': 12, '[H][H]': 2.5, '[He]': 0.83, '[C-]#[O+]': 1.9}, + ), + shortDesc = u"""""", +) + +entry( + index = 6, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.165e+15, 'cm^6/(mol^2*s)'), + n = -0.5, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2, 'O=C=O': 3.8, 'CC': 3, 'O': 12, '[H][H]': 2.5, '[He]': 0.83, '[C-]#[O+]': 1.9, '[Ar]': 0.83}, + ), + shortDesc = u"""""", +) + +entry( + index = 7, + label = "O + H <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.714e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 12, '[H][H]': 2.5, '[He]': 0.75, '[C-]#[O+]': 1.5, '[Ar]': 0.75}, + ), + shortDesc = u"""""", +) + +entry( + index = 8, + label = "H + OH <=> H2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.5e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'CC': 3, 'C': 2, '[H][H]': 0.73, 'O': 3.65, '[Ar]': 0.38}, + ), + shortDesc = u"""""", +) + +entry( + index = 9, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.65e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.737e+19, 'cm^6/(mol^2*s)'), + n = -1.23, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.67, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.8, 'CC': 3, 'O': 10, '[H][H]': 1.3, '[He]': 0, '[C-]#[O+]': 1.9, '[Ar]': 0}, + ), + shortDesc = u"""""", +) + +entry( + index = 10, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.079e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 11, + label = "H + HO2 <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1402e+10, 'cm^3/(mol*s)'), + n = 1.0827, + Ea = (553.78, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 12, + label = "HO2 + O <=> OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.25e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 13, + label = "OH + HO2 <=> H2O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1092.96, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (10929.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 14, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(11040.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.9e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1408.92, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 15, + label = "H2O2 <=> OH + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+12, 's^-1'), n=0.9, Ea=(48749, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.49e+24, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (48749, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.43, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'OO': 7.7, 'O=C=O': 1.6, 'O': 0, '[H][H]': 3.7, '[He]': 0.65, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8}, + ), + shortDesc = u"""""", +) + +entry( + index = 16, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 17, + label = "H2O2 + H <=> H2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.15e+10, 'cm^3/(mol*s)'), n=1, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 18, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.55e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 19, + label = "H2O2 + OH <=> H2O + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7269, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 20, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1.362e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.173e+24, 'cm^6/(mol^2*s)'), + n = -2.79, + Ea = (4191, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=C=O': 3.6, 'O': 12, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 21, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.119e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (47700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 22, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (70150, 'cm^3/(mol*s)'), + n = 2.053, + Ea = (-355.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.757e+12, 'cm^3/(mol*s)'), + n = -0.664, + Ea = (331.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 23, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (157000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 24, + label = "HCO <=> H + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.7e+11, 'cm^3/(mol*s)'), + n = 0.66, + Ea = (14870, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""""", +) + +entry( + index = 25, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.58e+12, 'cm^3/(mol*s)'), n=0, Ea=(410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 26, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.34e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 27, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.02e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 28, + label = "HCO + O <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 29, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.011e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 30, + label = "HCO + HO2 => CO2 + H + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 31, + label = "HCO + HCO => H2 + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 32, + label = "HCO + CH3 <=> CH4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.65e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 33, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.07e+15, 'cm^3/(mol*s)'), n=0, Ea=(53420, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 34, + label = "HCO + O2 <=> O2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 35, + label = "CH2O + O2CHO <=> HCO + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+12, 'cm^3/(mol*s)'), n=0, Ea=(11660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 36, + label = "OCHO + OH <=> HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 37, + label = "H + CO2 <=> OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(29000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 38, + label = "HCO + HCO <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 39, + label = "HCO + H <=> CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.09e+12, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (-260, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.35e+24, 'cm^6/(mol^2*s)'), + n = -2.57, + Ea = (1425, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7824, + T3 = (271, 'K'), + T1 = (2755, 'K'), + T2 = (6570, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 40, + label = "CO + H2 <=> CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (4.3e+07, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (79600, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (5.07e+27, 'cm^6/(mol^2*s)'), + n = -3.42, + Ea = (84348, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.932, + T3 = (197, 'K'), + T1 = (1540, 'K'), + T2 = (10300, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 41, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.82e+07, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (-1055, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 42, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.74e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (2740, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 43, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.26e+09, 'cm^3/(mol*s)'), + n = 1.15, + Ea = (2260, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 44, + label = "CH2O + CH3 <=> HCO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(38.3, 'cm^3/(mol*s)'), n=3.36, Ea=(4312, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 45, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(18800, 'cm^3/(mol*s)'), n=2.7, Ea=(11520, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 46, + label = "CH2O + OH <=> HOCH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+15, 'cm^3/(mol*s)'), n=-1.1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 47, + label = "HOCH2O <=> HOCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 48, + label = "HOCHO <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.45e+12, 's^-1'), n=0, Ea=(60470, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 49, + label = "HOCHO <=> CO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.95e+09, 's^-1'), n=0, Ea=(48520, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 50, + label = "OCHO + HO2 <=> HOCHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 51, + label = "HOCHO + OH => H2O + CO2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.62e+06, 'cm^3/(mol*s)'), + n = 2.06, + Ea = (916, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 52, + label = "HOCHO + OH => H2O + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.85e+07, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (-962, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 53, + label = "HOCHO + H => H2 + CO2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.24e+06, 'cm^3/(mol*s)'), + n = 2.1, + Ea = (4868, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 54, + label = "HOCHO + H => H2 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.03e+13, 'cm^3/(mol*s)'), + n = -0.35, + Ea = (2988, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 55, + label = "HOCHO + CH3 => CH4 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.9e-07, 'cm^3/(mol*s)'), n=5.8, Ea=(2200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 56, + label = "OCHO + H2O2 <=> HOCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 57, + label = "HOCHO + HO2 => H2O2 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 58, + label = "HOCHO + O => CO + OH + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.77e+18, 'cm^3/(mol*s)'), + n = -1.9, + Ea = (2975, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 59, + label = "CH2O + OCHO <=> HOCHO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 60, + label = "CH3O <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.8e+13, 's^-1'), n=0, Ea=(26170, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.867e+25, 'cm^3/(mol*s)'), + n = -3, + Ea = (24307, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.9, + T3 = (2500, 'K'), + T1 = (1300, 'K'), + T2 = (1e+99, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""""", +) + +entry( + index = 61, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.38e-19, 'cm^3/(mol*s)'), + n = 9.5, + Ea = (-5501, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 62, + label = "CH2O + CH3O <=> CH3OH + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.62e+11, 'cm^3/(mol*s)'), n=0, Ea=(2294, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 63, + label = "CH3 + CH3OH <=> CH4 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(14.4, 'cm^3/(mol*s)'), n=3.1, Ea=(6935, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 64, + label = "CH3O + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 65, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 66, + label = "CH3O + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 67, + label = "CH2O + H <=> CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.4e+11, 'cm^3/(mol*s)'), + n = 0.454, + Ea = (3600, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.27e+32, 'cm^6/(mol^2*s)'), + n = -4.82, + Ea = (6530, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7187, + T3 = (103, 'K'), + T1 = (1291, 'K'), + T2 = (4160, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""""", +) + +entry( + index = 68, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.51e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.41e+14, 'cm^3/(mol*s)'), n=0, Ea=(5017, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 69, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 70, + label = "CH2OH + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 71, + label = "CH2OH + HCO <=> CH2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 72, + label = "CH2OH + CH3O <=> CH2O + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 73, + label = "CH3OH + HCO <=> CH2OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9630, 'cm^3/(mol*s)'), n=2.9, Ea=(13110, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 74, + label = "OH + CH2OH <=> H2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 75, + label = "O + CH2OH <=> OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 76, + label = "CH2OH + CH2OH <=> CH2O + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 77, + label = "CH2OH + HO2 <=> HOCH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 78, + label = "CH2O + HO2 <=> OCH2O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 79, + label = "OCH2O2H <=> HOCH2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 's^-1'), n=0, Ea=(8600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 80, + label = "HOCH2O2 + HO2 <=> HOCH2O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 81, + label = "HOCH2O + OH <=> HOCH2O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 82, + label = "CH3OH <=> CH3 + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.084e+18, 's^-1'), n=-0.615, Ea=(92540.6, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.5e+43, 'cm^3/(mol*s)'), + n = -6.995, + Ea = (97992.2, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.4748, + T3 = (35580, 'K'), + T1 = (1116, 'K'), + T2 = (9023, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 83, + label = "CH3OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.121e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.43e+47, 'cm^3/(mol*s)'), + n = -8.227, + Ea = (99417.1, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 2.545, + T3 = (3290, 'K'), + T1 = (47320, 'K'), + T2 = (47110, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 84, + label = "CH3OH <=> CH2OH + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(0.007896, 's^-1'), n=5.038, Ea=(84467.4, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.39e+42, 'cm^3/(mol*s)'), + n = -7.244, + Ea = (105230, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -73.91, + T3 = (37050, 'K'), + T1 = (41500, 'K'), + T2 = (5220, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 85, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(307000, 'cm^3/(mol*s)'), n=2.55, Ea=(5440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 86, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (199000, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (10300, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 87, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(388000, 'cm^3/(mol*s)'), n=2.5, Ea=(3080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 88, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (30800, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (-806.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 89, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(150, 'cm^3/(mol*s)'), n=3.03, Ea=(-763, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 90, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.05e+13, 'cm^3/(mol*s)'), n=0, Ea=(44900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 91, + label = "CH3OH + HO2 <=> CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(10800, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 92, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 93, + label = "CH3O + CH3OH <=> CH2OH + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(4074, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 94, + label = "CH3O + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 95, + label = "CH3 + H <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.27e+16, 'cm^3/(mol*s)'), + n = -0.63, + Ea = (383, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.477e+33, 'cm^6/(mol^2*s)'), + n = -4.76, + Ea = (2440, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.783, + T3 = (74, 'K'), + T1 = (2941, 'K'), + T2 = (6964, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 96, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(614000, 'cm^3/(mol*s)'), n=2.5, Ea=(9587, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 97, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(58300, 'cm^3/(mol*s)'), n=2.6, Ea=(2190, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 98, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (8600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 99, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(16.95, 'cm^3/(mol*s)'), n=3.74, Ea=(21010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 100, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.46e+06, 'cm^3/(mol*s)'), n=2, Ea=(8270, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 101, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.936e+14, 'cm^3/(mol*s)'), + n = -0.669, + Ea = (-445.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.207e+15, 'cm^3/(mol*s)'), + n = -0.778, + Ea = (-175.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.282e+17, 'cm^3/(mol*s)'), + n = -1.518, + Ea = (1772, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.788e+23, 'cm^3/(mol*s)'), + n = -3.155, + Ea = (7003, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.433e+19, 'cm^3/(mol*s)'), + n = -1.962, + Ea = (8244, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 102, + label = "CH3 + OH <=> CH2O + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (350200, 'cm^3/(mol*s)'), + n = 1.441, + Ea = (-3244, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (885400, 'cm^3/(mol*s)'), + n = 1.327, + Ea = (-2975, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.65e+07, 'cm^3/(mol*s)'), + n = 0.973, + Ea = (-2010, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.374e+09, 'cm^3/(mol*s)'), + n = 0.287, + Ea = (280, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.494e+18, 'cm^3/(mol*s)'), + n = -2.199, + Ea = (9769, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 103, + label = "CH3 + OH <=> CH2OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.621e+10, 'cm^3/(mol*s)'), + n = 0.965, + Ea = (3214, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.807e+10, 'cm^3/(mol*s)'), + n = 0.95, + Ea = (3247, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.686e+10, 'cm^3/(mol*s)'), + n = 0.833, + Ea = (3566, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.525e+13, 'cm^3/(mol*s)'), + n = 0.134, + Ea = (5641, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.59e+14, 'cm^3/(mol*s)'), + n = -0.186, + Ea = (8601, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 104, + label = "CH3 + OH <=> H + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.186e+09, 'cm^3/(mol*s)'), + n = 1.016, + Ea = (11940, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.188e+09, 'cm^3/(mol*s)'), + n = 1.016, + Ea = (11940, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.23e+09, 'cm^3/(mol*s)'), + n = 1.011, + Ea = (11950, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.798e+09, 'cm^3/(mol*s)'), + n = 0.965, + Ea = (12060, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.242e+10, 'cm^3/(mol*s)'), + n = 0.551, + Ea = (13070, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 105, + label = "CH3 + OH <=> HCOH + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.674e+08, 'cm^3/(mol*s)'), + n = 0.787, + Ea = (-3046, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.115e+09, 'cm^3/(mol*s)'), + n = 0.63, + Ea = (-2669, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.557e+11, 'cm^3/(mol*s)'), + n = 0.156, + Ea = (-1368, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.704e+21, 'cm^3/(mol*s)'), + n = -2.641, + Ea = (6412, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.25e+20, 'cm^3/(mol*s)'), + n = -2.402, + Ea = (9639, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 106, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (42930, 'cm^3/(mol*s)'), + n = 2.568, + Ea = (3997.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 107, + label = "HCOH + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 108, + label = "HCOH + H <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 109, + label = "HCOH + O => CO2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 110, + label = "HCOH + O => CO + OH + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 111, + label = "HCOH + O2 => CO2 + H + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 112, + label = "HCOH + O2 <=> CO2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 113, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0.269, + Ea = (-687.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 114, + label = "CH3 + HO2 <=> CH4 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (116000, 'cm^3/(mol*s)'), + n = 2.23, + Ea = (-3022, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 115, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.54e+13, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (-136, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 116, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.546e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (28320, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 117, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.641, 'cm^3/(mol*s)'), n=3.283, Ea=(8105, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 118, + label = "CH3 + O2 <=> CH3O2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.812e+09, 'cm^3/(mol*s)'), n=0.9, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(6.85e+24, 'cm^6/(mol^2*s)'), n=-3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.6, + T3 = (1000, 'K'), + T1 = (70, 'K'), + T2 = (1700, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 119, + label = "CH3O2 + CH2O <=> CH3O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+12, 'cm^3/(mol*s)'), n=0, Ea=(11660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 120, + label = "CH4 + CH3O2 <=> CH3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(0.96, 'cm^3/(mol*s)'), n=3.77, Ea=(17810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 121, + label = "CH3OH + CH3O2 <=> CH2OH + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+12, 'cm^3/(mol*s)'), n=0, Ea=(13710, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 122, + label = "CH3O2 + CH3 <=> CH3O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.08e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 123, + label = "CH3O2 + HO2 <=> CH3O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.47e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1570, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 124, + label = "CH3O2 + CH3O2 => CH2O + CH3OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.11e+14, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (-1051, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 125, + label = "CH3O2 + CH3O2 => O2 + CH3O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 126, + label = "CH3O2 + H <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 127, + label = "CH3O2 + O <=> CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 128, + label = "CH3O2 + OH <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 129, + label = "CH3O2H <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.31e+14, 's^-1'), n=0, Ea=(42300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 130, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 131, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 132, + label = "CH2(S) + H <=> CH + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 133, + label = "CH2(S) + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 134, + label = "CH2(S) + O <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 135, + label = "CH2(S) + OH <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 136, + label = "CH2(S) + H2 <=> CH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 137, + label = "CH2(S) + O2 => H + OH + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 138, + label = "CH2(S) + O2 <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 139, + label = "CH2(S) + H2O <=> CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 140, + label = "CH2(S) + CO <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 141, + label = "CH2(S) + CO2 <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 142, + label = "CH2(S) + CO2 <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 143, + label = "CH2 + H <=> CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.5e+16, 'cm^3/(mol*s)'), n=-0.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.2e+27, 'cm^6/(mol^2*s)'), + n = -3.14, + Ea = (1230, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.68, + T3 = (78, 'K'), + T1 = (1995, 'K'), + T2 = (5590, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 144, + label = "CH2 + O2 <=> HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.06e+13, 'cm^3/(mol*s)'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 145, + label = "CH2 + O2 => CO2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 146, + label = "CH2 + O => CO + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 147, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 148, + label = "CH + O2 <=> HCO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 149, + label = "C + OH <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 150, + label = "C + O2 <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 151, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 152, + label = "CH + O <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 153, + label = "CH + OH <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 154, + label = "CH + H2O <=> H + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.774e+16, 'cm^3/(mol*s)'), + n = -1.22, + Ea = (23.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 155, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(685, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 156, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.277e+15, 'cm^3/(mol*s)'), + n = -0.69, + Ea = (174.9, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (8.054e+31, 'cm^6/(mol^2*s)'), + n = -3.75, + Ea = (981.6, 'cal/mol'), + T0 = (1, 'K'), + ), + T3 = (570, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""""", +) + +entry( + index = 157, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.21e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.842, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 158, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.15e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 159, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.55e+06, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (5830, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 160, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.48e+07, 'cm^3/(mol*s)'), n=1.9, Ea=(950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 161, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(51870, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 162, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000555, 'cm^3/(mol*s)'), + n = 4.72, + Ea = (3231, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 163, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(34.6, 'cm^3/(mol*s)'), n=3.61, Ea=(16920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 164, + label = "C2H6 + CH3O2 <=> C2H5 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(19.4, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 165, + label = "C2H6 + CH3O <=> C2H5 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+11, 'cm^3/(mol*s)'), n=0, Ea=(7090, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 166, + label = "C2H6 + CH <=> C2H5 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(-260, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 167, + label = "CH2(S) + C2H6 <=> CH3 + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 168, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (9.569e+08, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.419e+39, 'cm^6/(mol^2*s)'), + n = -6.642, + Ea = (5769, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.569, + T3 = (299, 'K'), + T1 = (-9147, 'K'), + T2 = (152.4, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 169, + label = "H2 + CH3O2 <=> H + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 170, + label = "H2 + C2H5O2 <=> H + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 171, + label = "C2H4 + C2H4 <=> C2H5 + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+14, 'cm^3/(mol*s)'), n=0, Ea=(71530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 172, + label = "CH3 + C2H5 <=> CH4 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(11800, 'cm^3/(mol*s)'), n=2.45, Ea=(-2921, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 173, + label = "CH3 + CH3 <=> H + C2H5", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.74e+12, 'cm^3/(mol*s)'), + n = 0.105, + Ea = (10664.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.57e+13, 'cm^3/(mol*s)'), + n = -0.096, + Ea = (11406.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+14, 'cm^3/(mol*s)'), + n = -0.362, + Ea = (13372.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.15e+10, 'cm^3/(mol*s)'), + n = 0.885, + Ea = (13532.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (103.2, 'cm^3/(mol*s)'), + n = 3.23, + Ea = (11236.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 174, + label = "C2H5 + H <=> C2H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 175, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 176, + label = "C2H5 + HO2 <=> C2H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 177, + label = "CH3O2 + C2H5 <=> CH3O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 178, + label = "C2H5O + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.28e+10, 'cm^3/(mol*s)'), n=0, Ea=(1097, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 179, + label = "CH3 + CH2O <=> C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(6336, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 180, + label = "CH3CHO + H <=> C2H5O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.61e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (7090, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 181, + label = "C2H5O2 + CH2O <=> C2H5O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+12, 'cm^3/(mol*s)'), n=0, Ea=(11660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 182, + label = "CH4 + C2H5O2 <=> CH3 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+11, 'cm^3/(mol*s)'), n=0, Ea=(18480, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 183, + label = "CH3OH + C2H5O2 <=> CH2OH + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+12, 'cm^3/(mol*s)'), n=0, Ea=(13710, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 184, + label = "C2H5O2 + HO2 <=> C2H5O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 185, + label = "C2H6 + C2H5O2 <=> C2H5 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 186, + label = "C2H5O2H <=> C2H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.31e+14, 's^-1'), n=0, Ea=(42300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 187, + label = "C2H5 + O2 <=> C2H5O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.398e+53, 'cm^3/(mol*s)'), + n = -13.9, + Ea = (9279, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.362e+59, 'cm^3/(mol*s)'), + n = -15.28, + Ea = (14240, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.262e+60, 'cm^3/(mol*s)'), + n = -14.91, + Ea = (16240, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 188, + label = "C2H5 + O2 <=> C2H4O2H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.103e+34, 'cm^3/(mol*s)'), + n = -9.01, + Ea = (5444, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.884e+33, 'cm^3/(mol*s)'), + n = -8.31, + Ea = (7710, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.705e+45, 'cm^3/(mol*s)'), + n = -11.49, + Ea = (14590, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 189, + label = "C2H5 + O2 <=> C2H4 + HO2", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.094e+09, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (-391.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.843e+07, 'cm^3/(mol*s)'), + n = 1.13, + Ea = (-720.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.561e+14, 'cm^3/(mol*s)'), + n = -1.01, + Ea = (4749, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 190, + label = "C2H5 + O2 <=> C2H4 + HO2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(6.609, 'cm^3/(mol*s)'), n=3.51, Ea=(14160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 191, + label = "C2H5 + O2 <=> C2H4O1-2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1303, 'cm^3/(mol*s)'), n=1.93, Ea=(-502.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(243.8, 'cm^3/(mol*s)'), n=2.18, Ea=(-62.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.621e+09, 'cm^3/(mol*s)'), + n = 0.15, + Ea = (5409, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 192, + label = "C2H5 + O2 <=> CH3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.908e-06, 'cm^3/(mol*s)'), + n = 4.76, + Ea = (254.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.06803, 'cm^3/(mol*s)'), + n = 3.57, + Ea = (2643, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(826.5, 'cm^3/(mol*s)'), n=2.41, Ea=(5285, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 193, + label = "C2H4O2H <=> C2H5O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.653e-16, 's^-1'), n=6.96, Ea=(2396, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.064e+41, 's^-1'), n=-10.1, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.203e+36, 's^-1'), n=-8.13, Ea=(27020, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 194, + label = "C2H5O2 <=> CH3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.237e+35, 's^-1'), n=-9.42, Ea=(36360, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.687e+36, 's^-1'), n=-9.22, Ea=(38700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.52e+41, 's^-1'), n=-10.2, Ea=(43710, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 195, + label = "C2H5O2 <=> C2H4 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.782e+32, 's^-1'), n=-7.1, Ea=(32840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.701e+37, 's^-1'), n=-8.47, Ea=(35840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.98e+38, 's^-1'), n=-8.46, Ea=(37900, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 196, + label = "C2H5O2 <=> C2H4O1-2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.778e+45, 's^-1'), n=-11.9, Ea=(4112, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.916e+43, 's^-1'), n=-10.75, Ea=(42400, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.965e+43, 's^-1'), n=-10.46, Ea=(45580, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 197, + label = "C2H4O2H <=> C2H4O1-2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(8.959e+38, 's^-1'), n=-9.4, Ea=(20660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.224e+37, 's^-1'), n=-8.32, Ea=(21460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.848e+30, 's^-1'), n=-6.08, Ea=(20660, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 198, + label = "C2H4O2H <=> C2H4 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(3.918e+40, 's^-1'), n=-10.2, Ea=(22250, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.825e+40, 's^-1'), n=-9.61, Ea=(23840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.98e+34, 's^-1'), n=-7.25, Ea=(23250, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 199, + label = "C2H4O2H <=> CH3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.819e+26, 's^-1'), n=-7.97, Ea=(20860, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.52e+34, 's^-1'), n=-9.88, Ea=(26230, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.188e+34, 's^-1'), n=-9.02, Ea=(29210, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 200, + label = "C2H4O1-2 <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.63e+13, 's^-1'), n=0, Ea=(57200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 201, + label = "C2H4O1-2 <=> CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.407e+12, 's^-1'), n=0, Ea=(53800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 202, + label = "C2H4O1-2 + OH <=> C2H3O1-2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.78e+13, 'cm^3/(mol*s)'), n=0, Ea=(3610, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 203, + label = "C2H4O1-2 + H <=> C2H3O1-2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(9680, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 204, + label = "C2H4O1-2 + HO2 <=> C2H3O1-2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 205, + label = "C2H4O1-2 + CH3O2 <=> C2H3O1-2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 206, + label = "C2H4O1-2 + C2H5O2 <=> C2H3O1-2 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 207, + label = "C2H4O1-2 + CH3 <=> C2H3O1-2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07e+12, 'cm^3/(mol*s)'), n=0, Ea=(11830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 208, + label = "C2H4O1-2 + CH3O <=> C2H3O1-2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(6750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 209, + label = "C2H3O1-2 <=> CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+14, 's^-1'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 210, + label = "C2H3O1-2 <=> CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 211, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.45e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.03e+59, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95912.5, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.00249, + T3 = (718.1, 'K'), + T1 = (6.089, 'K'), + T2 = (3780, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 212, + label = "CH3CHO <=> CH4 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.72e+21, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.144e+58, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95912.5, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.00249, + T3 = (718.1, 'K'), + T1 = (6.089, 'K'), + T2 = (3780, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 213, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(131000, 'cm^3/(mol*s)'), n=2.58, Ea=(1220, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 214, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2720, 'cm^3/(mol*s)'), n=3.1, Ea=(5210, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 215, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.94e+12, 'cm^3/(mol*s)'), n=0, Ea=(1868, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 216, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.37e+12, 'cm^3/(mol*s)'), n=0, Ea=(-619, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 217, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(39150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 218, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000708, 'cm^3/(mol*s)'), + n = 4.58, + Ea = (1966, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 219, + label = "CH3CHO + HO2 <=> CH3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 220, + label = "CH3O2 + CH3CHO <=> CH3O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 221, + label = "CH3CHO + CH3CO3 <=> CH3CO + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 222, + label = "CH3CHO + OH <=> CH3 + HOCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+15, 'cm^3/(mol*s)'), n=-1.076, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 223, + label = "CH3CHO + OH <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(172000, 'cm^3/(mol*s)'), n=2.4, Ea=(815, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 224, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.07e+12, 's^-1'), n=0.63, Ea=(16900, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.65e+18, 'cm^3/(mol*s)'), + n = -0.97, + Ea = (14600, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.629, + T3 = (8.73e+09, 'K'), + T1 = (5.52, 'K'), + T2 = (7.6e+07, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 225, + label = "CH3CO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 226, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 227, + label = "CH3CO + CH3 <=> CH2CO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 228, + label = "CH3CO + O2 <=> CH3CO3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 229, + label = "CH3CO3 + HO2 <=> CH3CO3H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 230, + label = "H2O2 + CH3CO3 <=> HO2 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+12, 'cm^3/(mol*s)'), n=0, Ea=(9936, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 231, + label = "CH4 + CH3CO3 <=> CH3 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+11, 'cm^3/(mol*s)'), n=0, Ea=(18480, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 232, + label = "CH2O + CH3CO3 <=> HCO + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+12, 'cm^3/(mol*s)'), n=0, Ea=(11660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 233, + label = "C2H6 + CH3CO3 <=> C2H5 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 234, + label = "CH3CO3H <=> CH3CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.01e+14, 's^-1'), n=0, Ea=(40150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 235, + label = "CH3CO2 <=> CH3 + CO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.4e+15, 'cm^3/(mol*s)'), n=0, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 236, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.43e+15, 's^-1'), n=-0.15, Ea=(45600, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+29, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (43423.9, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.985, + T3 = (393, 'K'), + T1 = (9.8e+09, 'K'), + T2 = (5e+09, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 237, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.93e+12, 's^-1'), n=0.29, Ea=(40300, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (9.52e+33, 'cm^3/(mol*s)'), + n = -5.07, + Ea = (41300, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 7.13e-17, + T3 = (1150, 'K'), + T1 = (4.99e+09, 'K'), + T2 = (1.79e+09, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 238, + label = "CH2CHO + O2 <=> O2CH2CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.58e+77, 'cm^3/(mol*s)'), + n = -21.9, + Ea = (19350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.88e+69, 'cm^3/(mol*s)'), + n = -18.84, + Ea = (19240, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.8e+59, 'cm^3/(mol*s)'), + n = -15.4, + Ea = (17650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.05e+50, 'cm^3/(mol*s)'), + n = -12.2, + Ea = (15630, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 239, + label = "CH2CHO + O2 <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (188000, 'cm^3/(mol*s)'), + n = 2.37, + Ea = (23730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (188000, 'cm^3/(mol*s)'), + n = 2.37, + Ea = (27370, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (251000, 'cm^3/(mol*s)'), + n = 2.33, + Ea = (23800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.05e+07, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (25290, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 240, + label = "CH2CHO + O2 => CH2O + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.68e+17, 'cm^3/(mol*s)'), + n = -1.84, + Ea = (6530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.52e+20, 'cm^3/(mol*s)'), + n = -2.58, + Ea = (8980, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.65e+19, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (10340, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.953e+13, 'cm^3/(mol*s)'), + n = -0.6, + Ea = (10120, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 241, + label = "CH2CHO + O2 <=> HO2CH2CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.64e+65, 'cm^3/(mol*s)'), + n = -21.87, + Ea = (19020, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.64e+58, 'cm^3/(mol*s)'), + n = -19, + Ea = (19090, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.65e+48, 'cm^3/(mol*s)'), + n = -15.55, + Ea = (17460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+38, 'cm^3/(mol*s)'), + n = -12.14, + Ea = (14960, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 242, + label = "O2CH2CHO <=> HO2CH2CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(8.27e+30, 's^-1'), n=-6.65, Ea=(24500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.73e+26, 's^-1'), n=-4.99, Ea=(23760, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.03e+19, 's^-1'), n=-2.92, Ea=(22170, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.43e+16, 's^-1'), n=-1.67, Ea=(21210, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 243, + label = "O2CH2CHO <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.05e+40, 's^-1'), n=-13.31, Ea=(52150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.72e+45, 's^-1'), n=-14, Ea=(52200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.16e+55, 's^-1'), n=-15.76, Ea=(55080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+61, 's^-1'), n=-16.04, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 244, + label = "HO2CH2CO => CO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.36e+17, 's^-1'), n=-2.95, Ea=(8100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.38e+18, 's^-1'), n=-2.95, Ea=(8100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.51e+19, 's^-1'), n=-2.95, Ea=(8110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.16e+20, 's^-1'), n=-3.02, Ea=(8240, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 245, + label = "HO2CH2CO <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.12e+07, 's^-1'), n=-3.76, Ea=(21680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+08, 's^-1'), n=-3.76, Ea=(21680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.2e+08, 's^-1'), n=-3.73, Ea=(21630, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.09e+09, 's^-1'), n=-3.55, Ea=(21220, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 246, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.69e+33, 'cm^6/(mol^2*s)'), + n = -5.11, + Ea = (7095, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5907, + T3 = (275, 'K'), + T1 = (1226, 'K'), + T2 = (5185, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 247, + label = "CH3CO <=> CH2CO + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(9.413e+07, 's^-1'), n=1.917, Ea=(44987.2, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.516e+51, 'cm^3/(mol*s)'), + n = -10.27, + Ea = (55390, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.6009, + T3 = (8.103e+09, 'K'), + T1 = (667.7, 'K'), + T2 = (5e+09, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 248, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.401e+15, 'cm^3/(mol*s)'), + n = -0.171, + Ea = (8783.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 249, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.704e+13, 'cm^3/(mol*s)'), + n = -0.171, + Ea = (4183.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 250, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 251, + label = "CH2CO + O <=> HCCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 252, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 253, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 254, + label = "CH2CO + CH3 <=> C2H5 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(47690, 'cm^3/(mol*s)'), n=2.312, Ea=(9468, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 255, + label = "CH2(S) + CH2CO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 256, + label = "HCCO + OH => H2 + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 257, + label = "HCCO + O => H + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 258, + label = "HCCO + H <=> CH2(S) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 259, + label = "HCCO + O2 => OH + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.91e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (1020, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 260, + label = "HCCO + O2 => CO2 + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.78e+12, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 261, + label = "CH + CO <=> HCCO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (7.57e+22, 'cm^6/(mol^2*s)'), + n = -1.9, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 262, + label = "CH + CH2O <=> H + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9.46e+13, 'cm^3/(mol*s)'), n=0, Ea=(-515, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 263, + label = "CH + HCCO <=> CO + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 264, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (6.08e+12, 'cm^3/(mol*s)'), + n = 0.27, + Ea = (280, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.4e+30, 'cm^6/(mol^2*s)'), + n = -3.86, + Ea = (3320, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.782, + T3 = (207.5, 'K'), + T1 = (2663, 'K'), + T2 = (6095, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 265, + label = "C2H4 <=> H2 + H2CC", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88770, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7e+50, 'cm^3/(mol*s)'), + n = -9.31, + Ea = (99860, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7345, + T3 = (180, 'K'), + T1 = (1035, 'K'), + T2 = (5417, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 266, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.07e+07, 'cm^3/(mol*s)'), + n = 1.93, + Ea = (12950, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 267, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.453e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 268, + label = "C2H4 + O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.098e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 269, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (22300, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (2215.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 270, + label = "C2H4 + OH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.35, 'cm^3/(mol*s)'), + n = 2.92, + Ea = (-1732.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 2.71, + Ea = (-1172.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(555, 'cm^3/(mol*s)'), n=2.36, Ea=(-180.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (178000, 'cm^3/(mol*s)'), + n = 1.68, + Ea = (2060.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.37e+09, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (6006.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.76e+13, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (11455.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 271, + label = "C2H4 + OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.37e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (-2050.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.73e-05, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (-618, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.403, 'cm^3/(mol*s)'), + n = 3.54, + Ea = (1881.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 3.91, + Ea = (1722.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.25e+08, 'cm^3/(mol*s)'), + n = 1.01, + Ea = (10507.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (13867.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 272, + label = "C2H4 + OH <=> C2H3OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(10400, 'cm^3/(mol*s)'), n=2.6, Ea=(4121, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(10700, 'cm^3/(mol*s)'), n=2.6, Ea=(4129, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (15200, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (4238.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (319000, 'cm^3/(mol*s)'), + n = 2.19, + Ea = (5255.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.94e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (7828.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.55e+10, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (11490.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 273, + label = "C2H4 + OH <=> PC2H4OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.74e+43, 'cm^3/(mol*s)'), + n = -10.461, + Ea = (7698.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.25e+37, 'cm^3/(mol*s)'), + n = -8.629, + Ea = (5214.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.84e+35, 'cm^3/(mol*s)'), + n = -7.75, + Ea = (4908.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.56e+36, 'cm^3/(mol*s)'), + n = -7.752, + Ea = (6946.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.7e+33, 'cm^3/(mol*s)'), + n = -6.573, + Ea = (7605.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.12e+26, 'cm^3/(mol*s)'), + n = -4.101, + Ea = (5757, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 274, + label = "C2H3OH + O2 <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.31e+11, 'cm^3/(mol*s)'), + n = 0.21, + Ea = (39830, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 275, + label = "C2H3OH + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.875e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 276, + label = "C2H3OH + OH <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.33e+09, 'cm^3/(mol*s)'), + n = 1.1, + Ea = (540.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 277, + label = "C2H3OH + CH3 <=> CH2CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.03e-08, 'cm^3/(mol*s)'), + n = 5.9, + Ea = (1052, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 278, + label = "C2H3OH + CH3O2 <=> CH2CHO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3400, 'cm^3/(mol*s)'), n=2.5, Ea=(8922, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 279, + label = "C2H3OH + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1480, 'cm^3/(mol*s)'), n=3.077, Ea=(7220, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 280, + label = "C2H3OH + H <=> C2H2OH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.47e+07, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (15200, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 281, + label = "C2H3OH + H <=> PC2H4OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+08, 'cm^3/(mol*s)'), + n = 1.577, + Ea = (3670, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 282, + label = "C2H3OH + HO2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(149000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 283, + label = "C2H3OH <=> CH3CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(7.42e+46, 's^-1'), n=-10.56, Ea=(67420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.42e+42, 's^-1'), n=-9.09, Ea=(67069.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+27, 's^-1'), n=-4.35, Ea=(61612.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 284, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (57623.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 285, + label = "C2H4 + CH3O <=> C2H3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(6750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 286, + label = "C2H4 + CH3O2 <=> C2H3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.59, 'cm^3/(mol*s)'), n=3.754, Ea=(27132, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 287, + label = "C2H4 + C2H5O2 <=> C2H3 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.59, 'cm^3/(mol*s)'), n=3.754, Ea=(27132, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 288, + label = "C2H4 + CH3CO3 <=> C2H3 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 289, + label = "C2H4 + CH3O2 <=> C2H4O1-2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(17110, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 290, + label = "C2H4 + C2H5O2 <=> C2H4O1-2 + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.82e+12, 'cm^3/(mol*s)'), n=0, Ea=(17110, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 291, + label = "C2H4 + HO2 <=> C2H4O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.575e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (17190, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 292, + label = "CH + CH4 <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 293, + label = "CH2(S) + CH3 <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 294, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.71e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.346e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.788, + T3 = (-10200, 'K'), + T1 = (1e-30, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 295, + label = "C2H3 + O2 <=> C2H3OO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.55e+24, 'cm^3/(mol*s)'), + n = -5.45, + Ea = (9662, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.48e+56, 'cm^3/(mol*s)'), + n = -15.01, + Ea = (19160, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.25e+64, 'cm^3/(mol*s)'), + n = -16.97, + Ea = (21290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.34e+61, 'cm^3/(mol*s)'), + n = -15.79, + Ea = (20150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.34e+53, 'cm^3/(mol*s)'), + n = -13.11, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.16e+48, 'cm^3/(mol*s)'), + n = -11.21, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.33e+43, 'cm^3/(mol*s)'), + n = -9.38, + Ea = (14810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.41e+39, 'cm^3/(mol*s)'), + n = -8.04, + Ea = (14360, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.78e-09, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (-4707, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.36e+22, 'cm^3/(mol*s)'), + n = -4.52, + Ea = (2839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+26, 'cm^3/(mol*s)'), n=-5.43, Ea=(2725, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.13e+28, 'cm^3/(mol*s)'), + n = -5.89, + Ea = (3154, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.14e+29, 'cm^3/(mol*s)'), + n = -5.8, + Ea = (3520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.48e+28, 'cm^3/(mol*s)'), + n = -5.37, + Ea = (3636, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.32e+27, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (3610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+27, 'cm^3/(mol*s)'), + n = -4.72, + Ea = (3680, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 296, + label = "C2H3 + O2 <=> CHCHO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.91e+11, 'cm^3/(mol*s)'), + n = -0.11, + Ea = (2131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.13e+09, 'cm^3/(mol*s)'), n=0.55, Ea=(46, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.46e+08, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (0.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.75e+14, 'cm^3/(mol*s)'), + n = -1.83, + Ea = (4.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.58e+20, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.18e+14, 'cm^3/(mol*s)'), + n = -2.26, + Ea = (-0.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.11e+25, 'cm^3/(mol*s)'), + n = -4.21, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.65e+30, 'cm^3/(mol*s)'), + n = -5.35, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.91e+11, 'cm^3/(mol*s)'), + n = -0.66, + Ea = (-0.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.94e+14, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (4542, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+13, 'cm^3/(mol*s)'), + n = -0.72, + Ea = (3479, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.99e+11, 'cm^3/(mol*s)'), + n = -0.14, + Ea = (1995, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.35e+10, 'cm^3/(mol*s)'), + n = 0.23, + Ea = (1573, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.82, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+11, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (3774, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.17e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (5338, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 297, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.88e+20, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (6742, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.72e+20, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (6713, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.87e+20, 'cm^3/(mol*s)'), + n = -2.7, + Ea = (6724, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+20, 'cm^3/(mol*s)'), + n = -2.65, + Ea = (6489, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+20, 'cm^3/(mol*s)'), + n = -2.53, + Ea = (6406, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.76e+23, 'cm^3/(mol*s)'), + n = -3.22, + Ea = (8697, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.14e+25, 'cm^3/(mol*s)'), + n = -3.77, + Ea = (11530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.02e+26, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.36e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-277.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-247.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.66e+10, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (-162.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.02e+10, 'cm^3/(mol*s)'), + n = 0.58, + Ea = (38.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.75e+09, 'cm^3/(mol*s)'), + n = 0.67, + Ea = (248, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.34e+09, 'cm^3/(mol*s)'), + n = 0.72, + Ea = (778.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.57e+09, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (1219, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.85e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 298, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (3322, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.75e+06, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (3216, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.21e+07, 'cm^3/(mol*s)'), + n = 1.27, + Ea = (3311, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.15e+07, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (3367, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.13e+08, 'cm^3/(mol*s)'), n=1, Ea=(3695, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.31e+11, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (5872, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.19e+09, 'cm^3/(mol*s)'), + n = 0.82, + Ea = (5617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.06e+17, 'cm^3/(mol*s)'), + n = -1.45, + Ea = (12230, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(47.6, 'cm^3/(mol*s)'), n=2.75, Ea=(-796.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(51.6, 'cm^3/(mol*s)'), n=2.73, Ea=(-768.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(55.5, 'cm^3/(mol*s)'), n=2.73, Ea=(-658.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(46, 'cm^3/(mol*s)'), n=2.76, Ea=(-492.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.75, 'cm^3/(mol*s)'), n=3.07, Ea=(-601, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.48, 'cm^3/(mol*s)'), n=3.07, Ea=(85.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.47e+08, 'cm^3/(mol*s)'), n=0, Ea=(955, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(20.2, 'cm^3/(mol*s)'), n=2.94, Ea=(1847, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 299, + label = "C2H3 + O2 <=> CHOCHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.79e+14, 'cm^3/(mol*s)'), + n = -1.03, + Ea = (912, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.03e+14, 'cm^3/(mol*s)'), + n = -1.04, + Ea = (922.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.43e+14, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (982.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.73e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (1441, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.44e+18, 'cm^3/(mol*s)'), + n = -2.13, + Ea = (3234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.09, + Ea = (2393, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.57e+33, 'cm^3/(mol*s)'), + n = -6.5, + Ea = (14910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.28e+31, 'cm^3/(mol*s)'), + n = -5.76, + Ea = (16250, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.04, + Ea = (-7019, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000345, 'cm^3/(mol*s)'), + n = 4.01, + Ea = (-6978, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000973, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (-6768, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.498, 'cm^3/(mol*s)'), n=3.15, Ea=(-5496, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (134000, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (-2931, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+15, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (-4836, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.84e+10, 'cm^3/(mol*s)'), + n = 0.22, + Ea = (941.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.75e+08, 'cm^3/(mol*s)'), + n = 0.83, + Ea = (857.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 300, + label = "C2H3 + O2 <=> CH2CO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(866, 'cm^3/(mol*s)'), n=2.41, Ea=(6061, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(891, 'cm^3/(mol*s)'), n=2.41, Ea=(6078, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(943, 'cm^3/(mol*s)'), n=2.4, Ea=(6112, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1060, 'cm^3/(mol*s)'), n=2.39, Ea=(6180, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1090, 'cm^3/(mol*s)'), n=2.38, Ea=(6179, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1390, 'cm^3/(mol*s)'), n=2.36, Ea=(6074, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.49e+06, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (8480, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.66e+10, 'cm^3/(mol*s)'), + n = 0.36, + Ea = (12010, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(0.182, 'cm^3/(mol*s)'), n=3.12, Ea=(1331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.207, 'cm^3/(mol*s)'), n=3.11, Ea=(1383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.271, 'cm^3/(mol*s)'), n=3.08, Ea=(1496, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.526, 'cm^3/(mol*s)'), n=3.01, Ea=(1777, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37, 'cm^3/(mol*s)'), n=2.9, Ea=(2225, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.419, 'cm^3/(mol*s)'), n=2.93, Ea=(2052, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.000119, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (2043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0013, 'cm^3/(mol*s)'), n=3.97, Ea=(3414, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 301, + label = "C2H3 + O2 <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.49e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.95e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.73e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.43e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.18e+35, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.19e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.73e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.54e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (515.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.59e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.81e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (520.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.08e+15, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (645.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.45e+15, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.56e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.21e+10, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (830.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 302, + label = "C2H3 + O2 <=> CH2O + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.82e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.66e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.55e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.36e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.35e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.21e+36, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.43e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.36e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.06e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (515.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.13e+16, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (520.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+16, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (645.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.98e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.39e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.81e+10, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (830.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 303, + label = "C2H3 + O2 <=> CO + CH3O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.19e+18, 'cm^3/(mol*s)'), + n = -2.66, + Ea = (3201, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.06e+14, 'cm^3/(mol*s)'), + n = -1.32, + Ea = (885.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.34e+14, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (900.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+11, 'cm^3/(mol*s)'), + n = -0.33, + Ea = (-747.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.89e+12, 'cm^3/(mol*s)'), + n = -3, + Ea = (-8995, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.93e+24, 'cm^3/(mol*s)'), + n = -5.63, + Ea = (1.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (5178, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.79e+32, 'cm^3/(mol*s)'), + n = -6.45, + Ea = (16810, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.29e+09, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-1717, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.99e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-9564, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.91e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-10120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.77e+21, 'cm^3/(mol*s)'), + n = -3.54, + Ea = (4772, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.99e+15, 'cm^3/(mol*s)'), + n = -1.62, + Ea = (1849, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.33e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (3324, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.02e+72, 'cm^3/(mol*s)'), + n = -20.69, + Ea = (15860, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+09, 'cm^3/(mol*s)'), + n = 0.31, + Ea = (1024, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 304, + label = "C2H3 + O2 <=> CO2 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.37e+35, 'cm^3/(mol*s)'), + n = -7.76, + Ea = (12630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.73e+35, 'cm^3/(mol*s)'), + n = -7.72, + Ea = (12520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.47e+34, 'cm^3/(mol*s)'), + n = -7.55, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.25e+31, 'cm^3/(mol*s)'), + n = -6.7, + Ea = (10440, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.63e+35, 'cm^3/(mol*s)'), + n = -7.75, + Ea = (12830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.09e+35, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (14050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.84e+18, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (5408, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.21e+32, 'cm^3/(mol*s)'), + n = -6.32, + Ea = (16190, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.27e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (406.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.24e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (401.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.12e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (397, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.32e+13, 'cm^3/(mol*s)'), + n = -1.14, + Ea = (446.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.45e+14, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (987.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.02e+13, 'cm^3/(mol*s)'), + n = -1.11, + Ea = (1409, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+70, 'cm^3/(mol*s)'), + n = -20.11, + Ea = (15430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.21e+08, 'cm^3/(mol*s)'), + n = 0.25, + Ea = (855.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 305, + label = "C2H3OO <=> CHCHO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.64e+49, 's^-1'), n=-12.13, Ea=(67420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+36, 's^-1'), n=-9.92, Ea=(41220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.18e+40, 's^-1'), n=-10.53, Ea=(43670, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.79e+46, 's^-1'), n=-10.72, Ea=(51900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+49, 's^-1'), n=-11.24, Ea=(54150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.38e+51, 's^-1'), n=-11.64, Ea=(56980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+54, 's^-1'), n=-12.22, Ea=(61840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.54e+195, 's^-1'), n=-52.27, Ea=(163500, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.17e+56, 's^-1'), n=-14.81, Ea=(60700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e+40, 's^-1'), n=-9.39, Ea=(50420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.61e+43, 's^-1'), n=-9.99, Ea=(50290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.33e+124, 's^-1'), n=-36.77, Ea=(70100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+103, 's^-1'), n=-29.49, Ea=(65410, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.96e+86, 's^-1'), n=-23.81, Ea=(62170, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+57, 's^-1'), n=-13.94, Ea=(55390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.79e+34, 's^-1'), n=-6.4, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 306, + label = "C2H3OO <=> CH2CHO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+180, 's^-1'), n=-48.19, Ea=(169300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.9e+38, 's^-1'), n=-8.69, Ea=(42770, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.57e+47, 's^-1'), n=-11.21, Ea=(47050, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.62e+81, 's^-1'), n=-21.28, Ea=(65080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.86e+68, 's^-1'), n=-16.83, Ea=(60680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.02e+55, 's^-1'), n=-12.69, Ea=(55840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11e+53, 's^-1'), n=-11.79, Ea=(56690, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+48, 's^-1'), n=-10.31, Ea=(56090, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.47e+30, 's^-1'), n=-6.64, Ea=(41110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.65e-12, 's^-1'), n=5.96, Ea=(22890, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.95e+22, 's^-1'), n=-3.71, Ea=(36270, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+33, 's^-1'), n=-6.62, Ea=(41280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.37e+31, 's^-1'), n=-5.96, Ea=(41260, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+29, 's^-1'), n=-5.1, Ea=(40710, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.66e+27, 's^-1'), n=-4.5, Ea=(40530, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.99e+25, 's^-1'), n=-3.85, Ea=(40120, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 307, + label = "C2H3OO <=> CHOCHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.41e+80, 's^-1'), n=-22.2, Ea=(51750, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.31e+65, 's^-1'), n=-17.01, Ea=(48090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.98e+51, 's^-1'), n=-12.62, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.48e+44, 's^-1'), n=-10.12, Ea=(40790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.26e+59, 's^-1'), n=-14.33, Ea=(51390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.93e+26, 's^-1'), n=-4.67, Ea=(34320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.06e+33, 's^-1'), n=-6.38, Ea=(39520, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+32, 's^-1'), n=-5.92, Ea=(40660, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.19e+28, 's^-1'), n=-6.01, Ea=(28740, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+25, 's^-1'), n=-4.8, Ea=(28940, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.91e+20, 's^-1'), n=-3.29, Ea=(27550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.58e+19, 's^-1'), n=-2.82, Ea=(27620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+22, 's^-1'), n=-3.54, Ea=(29980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.51e+29, 's^-1'), n=-5.75, Ea=(34490, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.14e+61, 's^-1'), n=-16.16, Ea=(43280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.14e+19, 's^-1'), n=-2.56, Ea=(29670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 308, + label = "C2H3OO <=> CH2CO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.15e+47, 's^-1'), n=-12.28, Ea=(75330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.43e+09, 's^-1'), n=-2.06, Ea=(33720, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(60600, 's^-1'), n=0.17, Ea=(34220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+19, 's^-1'), n=-3.61, Ea=(43060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+33, 's^-1'), n=-7.39, Ea=(51610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.44e+36, 's^-1'), n=-7.99, Ea=(54680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e+37, 's^-1'), n=-7.8, Ea=(56460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.08e+35, 's^-1'), n=-7.21, Ea=(57550, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(231, 's^-1'), n=-0.73, Ea=(25710, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.83e-23, 's^-1'), n=7.84, Ea=(20190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+63, 's^-1'), n=-20.44, Ea=(43420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.18e+27, 's^-1'), n=-7.76, Ea=(37230, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e-05, 's^-1'), n=3.47, Ea=(31560, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.106, 's^-1'), n=2.64, Ea=(34160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(562, 's^-1'), n=1.7, Ea=(36450, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11e+07, 's^-1'), n=0.52, Ea=(38670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 309, + label = "C2H3OO <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.66e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.03e+66, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.82e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.64e+33, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.29e+171, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.03e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.85e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+29, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.27e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.08e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.35e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(468, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 310, + label = "C2H3OO <=> CH2O + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.88e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.11e+67, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.26e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.02e+34, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+172, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.32e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.33e+30, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.29e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.85e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.37e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.46e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.49e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.09e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.49e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1090, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 311, + label = "CH3 + C2H3 <=> CH4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.92e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 312, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 313, + label = "C2H3 + H <=> H2CC + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 314, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.011e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 315, + label = "C2H3 + C2H3 <=> C2H2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 316, + label = "C2H + H <=> C2H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.75e+33, 'cm^6/(mol^2*s)'), + n = -4.8, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.646, + T3 = (132, 'K'), + T1 = (1315, 'K'), + T2 = (5566, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 317, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 318, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 319, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 320, + label = "C2H + H2 <=> H + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(490000, 'cm^3/(mol*s)'), n=2.5, Ea=(560, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 321, + label = "C2H2 <=> H2CC", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(8e+14, 's^-1'), n=-0.52, Ea=(50750, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.45e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49700, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, 'C=C': 2.5, 'C#C': 2.5}, + ), + shortDesc = u"""""", +) + +entry( + index = 322, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.395e+08, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (2472, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 323, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.958e+09, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (2472, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 324, + label = "C2H2 + HO2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+09, 'cm^3/(mol*s)'), n=0, Ea=(7949, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 325, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.632e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 326, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (280000, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (12420, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (746700, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (12550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.776e+06, 'cm^3/(mol*s)'), + n = 2.04, + Ea = (12670, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.415e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (12710, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.21e+06, 'cm^3/(mol*s)'), + n = 1.97, + Ea = (12810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.347e+06, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (13600, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 327, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1578, 'cm^3/(mol*s)'), n=2.56, Ea=(-844.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (15180, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (-292.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (301700, 'cm^3/(mol*s)'), + n = 1.92, + Ea = (598.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.528e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2106, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.101e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (3400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(14570, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 328, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (475700, 'cm^3/(mol*s)'), + n = 1.68, + Ea = (-329.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.372e+06, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (226.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.648e+07, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (1115, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.277e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2579, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.312e+08, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (3736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(825000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 329, + label = "C2H2 + OH <=> C2H2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.913e+32, 'cm^3/(mol*s)'), + n = -7.126, + Ea = (5824, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.067e+32, 'cm^3/(mol*s)'), + n = -6.847, + Ea = (5508, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.646e+32, 'cm^3/(mol*s)'), + n = -6.717, + Ea = (5822, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.387e+31, 'cm^3/(mol*s)'), + n = -6.087, + Ea = (6348, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.892e+29, 'cm^3/(mol*s)'), + n = -5.288, + Ea = (7055, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.367e+25, 'cm^3/(mol*s)'), + n = -3.754, + Ea = (6543, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 330, + label = "C2H2 + HCO <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 331, + label = "C2H2 + CH2 <=> C3H3 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 332, + label = "C2H2 + HCCO <=> C3H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 333, + label = "H2CC + H <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 334, + label = "H2CC + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 335, + label = "H2CC + O2 <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 336, + label = "H + HCCOH <=> H + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 337, + label = "C2H5OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.41e+59, 's^-1'), n=-14.2, Ea=(83672.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.62e+57, 's^-1'), n=-13.3, Ea=(85262.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.65e+52, 's^-1'), n=-11.5, Ea=(84745.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.23e+43, 's^-1'), n=-8.9, Ea=(81506.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.59e+32, 's^-1'), n=-5.6, Ea=(76062.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.84e+20, 's^-1'), n=-2.06, Ea=(69465.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 338, + label = "C2H5OH <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+54, 's^-1'), n=-12.9, Ea=(100006, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.18e+59, 's^-1'), n=-14, Ea=(99906.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.62e+66, 's^-1'), n=-15.3, Ea=(105390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.55e+64, 's^-1'), n=-14.5, Ea=(106183, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.55e+58, 's^-1'), n=-12.3, Ea=(105768, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.78e+47, 's^-1'), n=-8.96, Ea=(101059, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 339, + label = "C2H5OH <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.1e+46, 's^-1'), n=-11.3, Ea=(111053, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.86e+56, 's^-1'), n=-13.5, Ea=(107238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.65e+63, 's^-1'), n=-15, Ea=(109623, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.46e+65, 's^-1'), n=-14.9, Ea=(112345, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.79e+61, 's^-1'), n=-13.4, Ea=(113080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.17e+51, 's^-1'), n=-10.3, Ea=(109941, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 340, + label = "C2H5OH + O2 <=> PC2H4OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(52800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 341, + label = "C2H5OH + O2 <=> SC2H4OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(50150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 342, + label = "C2H5OH + H <=> SC2H4OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(87900, 'cm^3/(mol*s)'), n=2.68, Ea=(2910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 343, + label = "C2H5OH + H <=> PC2H4OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(53100, 'cm^3/(mol*s)'), n=2.81, Ea=(7490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 344, + label = "C2H5OH + H <=> C2H5O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(945, 'cm^3/(mol*s)'), n=3.14, Ea=(8701.1, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 345, + label = "C2H5OH + OH <=> SC2H4OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (75200, 'cm^3/(mol*s)'), + n = 2.49, + Ea = (-1474.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 346, + label = "C2H5OH + OH <=> PC2H4OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3760, 'cm^3/(mol*s)'), + n = 2.78, + Ea = (-1810.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 347, + label = "C2H5OH + OH <=> C2H5O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00581, 'cm^3/(mol*s)'), + n = 4.28, + Ea = (-3560, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 348, + label = "C2H5OH + HO2 <=> SC2H4OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.45e-05, 'cm^3/(mol*s)'), + n = 5.26, + Ea = (7475.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 349, + label = "C2H5OH + HO2 <=> PC2H4OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.03986, 'cm^3/(mol*s)'), + n = 4.3, + Ea = (15333, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 350, + label = "C2H5OH + HO2 <=> C2H5O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.47e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (10533.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 351, + label = "C2H5OH + CH3O2 <=> SC2H4OH + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.225e-05, 'cm^3/(mol*s)'), + n = 5.26, + Ea = (7475.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 352, + label = "C2H5OH + CH3O2 <=> PC2H4OH + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.01995, 'cm^3/(mol*s)'), + n = 4.3, + Ea = (15333, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 353, + label = "C2H5OH + CH3O2 <=> C2H5O + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.236e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (10533.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 354, + label = "C2H5OH + O <=> PC2H4OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(969, 'cm^3/(mol*s)'), n=3.23, Ea=(4658, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 355, + label = "C2H5OH + O <=> SC2H4OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(145000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 356, + label = "C2H5OH + O <=> C2H5O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00146, 'cm^3/(mol*s)'), + n = 4.73, + Ea = (1727, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 357, + label = "C2H5OH + CH3 <=> PC2H4OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12290, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 358, + label = "C2H5OH + CH3 <=> SC2H4OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(19.93, 'cm^3/(mol*s)'), n=3.37, Ea=(7634, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 359, + label = "C2H5OH + CH3 <=> C2H5O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.035, 'cm^3/(mol*s)'), n=3.57, Ea=(7721, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 360, + label = "C2H5OH + C2H5 <=> PC2H4OH + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 361, + label = "C2H5OH + C2H5 <=> SC2H4OH + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 362, + label = "SC2H4OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.69e+52, 's^-1'), n=-13.38, Ea=(45049, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.29e+56, 's^-1'), n=-14.12, Ea=(48129, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.58e+57, 's^-1'), n=-14.16, Ea=(50743, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.36e+55, 's^-1'), n=-13.15, Ea=(51886, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.66e+48, 's^-1'), n=-10.64, Ea=(50297, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.26e+44, 's^-1'), n=-9.59, Ea=(49218, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.01e+40, 's^-1'), n=-8.06, Ea=(47439, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+36, 's^-1'), n=-6.84, Ea=(45899, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 363, + label = "SC2H4OH <=> C2H3OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.4e+46, 's^-1'), n=-11.63, Ea=(44323, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.21e+51, 's^-1'), n=-12.55, Ea=(47240, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.87e+54, 's^-1'), n=-13.15, Ea=(50702, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.79e+53, 's^-1'), n=-12.51, Ea=(52560, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.33e+46, 's^-1'), n=-10.2, Ea=(51441, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.87e+43, 's^-1'), n=-9.17, Ea=(50440, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.08e+38, 's^-1'), n=-7.65, Ea=(48713, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.12e+34, 's^-1'), n=-6.41, Ea=(47182, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 364, + label = "SC2H4OH <=> C2H5O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.48e+45, 's^-1'), n=-11.63, Ea=(44328, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.54e+49, 's^-1'), n=-12.37, Ea=(46445, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.65e+54, 's^-1'), n=-13.4, Ea=(50330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.81e+55, 's^-1'), n=-13.31, Ea=(53132, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.58e+49, 's^-1'), n=-11.32, Ea=(52714, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.11e+46, 's^-1'), n=-10.33, Ea=(51834, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.68e+41, 's^-1'), n=-8.83, Ea=(50202, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.54e+37, 's^-1'), n=-7.58, Ea=(48697, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 365, + label = "SC2H4OH <=> PC2H4OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.65e+36, 's^-1'), n=-8.86, Ea=(51019, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.56e+37, 's^-1'), n=-8.89, Ea=(51114, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.14e+39, 's^-1'), n=-9.19, Ea=(51912, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.82e+44, 's^-1'), n=-10.34, Ea=(55296, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.26e+48, 's^-1'), n=-11.06, Ea=(59458, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.84e+47, 's^-1'), n=-10.74, Ea=(59901, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.23e+45, 's^-1'), n=-9.84, Ea=(59604, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+42, 's^-1'), n=-8.83, Ea=(58737, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 366, + label = "O2C2H4OH <=> PC2H4OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.9e+16, 's^-1'), n=-1, Ea=(30000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 367, + label = "O2C2H4OH => OH + CH2O + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.125e+09, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 368, + label = "SC2H4OH + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.26e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.26e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.28e+17, 'cm^3/(mol*s)'), + n = -1.638, + Ea = (839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.54e+18, 'cm^3/(mol*s)'), + n = -1.771, + Ea = (1120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.78e+20, 'cm^3/(mol*s)'), + n = -2.429, + Ea = (3090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 369, + label = "SC2H4OH + O2 <=> C2H3OH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(512, 'cm^3/(mol*s)'), n=2.496, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(533, 'cm^3/(mol*s)'), n=2.49, Ea=(-402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(762, 'cm^3/(mol*s)'), n=2.446, Ea=(-296, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8920, 'cm^3/(mol*s)'), n=2.146, Ea=(470, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (438000, 'cm^3/(mol*s)'), + n = 1.699, + Ea = (2330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 370, + label = "CH3COCH3 <=> CH3CO + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.05e+58, 's^-1'), n=-12.796, Ea=(100030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+51, 's^-1'), n=-10.574, Ea=(98221.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.31e+42, 's^-1'), n=-7.657, Ea=(94660.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.16e+33, 's^-1'), n=-4.989, Ea=(90916.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.4e+28, 's^-1'), n=-3.669, Ea=(89022.8, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 371, + label = "CH3COCH3 + OH <=> CH3COCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(125000, 'cm^3/(mol*s)'), n=2.483, Ea=(445, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 372, + label = "CH3COCH3 + H <=> CH3COCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(5160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 373, + label = "CH3COCH3 + O <=> CH3COCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.13e+11, 'cm^3/(mol*s)'), + n = 0.211, + Ea = (4890, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 374, + label = "CH3COCH3 + CH3 <=> CH3COCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.96e+11, 'cm^3/(mol*s)'), n=0, Ea=(9784, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 375, + label = "CH3COCH3 + CH3O <=> CH3COCH2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.34e+11, 'cm^3/(mol*s)'), n=0, Ea=(6460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 376, + label = "CH3COCH3 + O2 <=> CH3COCH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(48500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 377, + label = "CH3COCH3 + HO2 <=> CH3COCH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 378, + label = "CH3COCH3 + CH3O2 <=> CH3COCH2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 379, + label = "CH2CO + CH3 <=> CH3COCH2", + degeneracy = 1, + kinetics = Arrhenius(A=(17600, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 380, + label = "CH3COCH2 + HO2 <=> CH3COCH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 381, + label = "CH3COCH2 + CH3O2 <=> CH3COCH2O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.205e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 382, + label = "CH3COCH2 + H <=> CH3COCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 383, + label = "CH3COCH2 + O2 <=> CH3COCH2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 384, + label = "CH3COCH3 + CH3COCH2O2 <=> CH3COCH2 + C3KET21", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 385, + label = "CH2O + CH3COCH2O2 <=> HCO + C3KET21", + degeneracy = 1, + kinetics = Arrhenius(A=(1.288e+11, 'cm^3/(mol*s)'), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 386, + label = "HO2 + CH3COCH2O2 <=> C3KET21 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 387, + label = "C2H3 + HCO <=> C2H3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 388, + label = "C2H3CHO + H <=> C2H3CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.34e+13, 'cm^3/(mol*s)'), n=0, Ea=(3300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 389, + label = "C2H3CHO + O <=> C2H3CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.94e+12, 'cm^3/(mol*s)'), n=0, Ea=(1868, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 390, + label = "C2H3CHO + OH <=> C2H3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.24e+06, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (-962, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 391, + label = "C2H3CHO + O2 <=> C2H3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.005e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (40700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 392, + label = "C2H3CHO + HO2 <=> C2H3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 393, + label = "C2H3CHO + CH3 <=> C2H3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.608e+06, 'cm^3/(mol*s)'), + n = 1.78, + Ea = (5911, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 394, + label = "C2H3CHO + C2H3 <=> C2H3CO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.74e+12, 'cm^3/(mol*s)'), n=0, Ea=(8440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 395, + label = "C2H3CHO + CH3O <=> C2H3CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(3300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 396, + label = "C2H3CHO + CH3O2 <=> C2H3CO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 397, + label = "C2H3 + CO <=> C2H3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+11, 'cm^3/(mol*s)'), n=0, Ea=(4810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 398, + label = "C2H5 + HCO <=> C2H5CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 399, + label = "C2H5CHO + H <=> C2H5CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 400, + label = "C2H5CHO + O <=> C2H5CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(1790, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 401, + label = "C2H5CHO + OH <=> C2H5CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.69e+10, 'cm^3/(mol*s)'), + n = 0.76, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 402, + label = "C2H5CHO + CH3 <=> C2H5CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.608e+06, 'cm^3/(mol*s)'), + n = 1.78, + Ea = (5911, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 403, + label = "C2H5CHO + HO2 <=> C2H5CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 404, + label = "C2H5CHO + CH3O <=> C2H5CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(3300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 405, + label = "C2H5CHO + CH3O2 <=> C2H5CO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 406, + label = "C2H5CHO + C2H5 <=> C2H5CO + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 407, + label = "C2H5CHO + C2H5O <=> C2H5CO + C2H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.026e+11, 'cm^3/(mol*s)'), n=0, Ea=(3300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 408, + label = "C2H5CHO + C2H5O2 <=> C2H5CO + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 409, + label = "C2H5CHO + O2 <=> C2H5CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.005e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (40700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 410, + label = "C2H5CHO + CH3CO3 <=> C2H5CO + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 411, + label = "C2H5CHO + C2H3 <=> C2H5CO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(8440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 412, + label = "C2H5 + CO <=> C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+11, 'cm^3/(mol*s)'), n=0, Ea=(4810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 413, + label = "CH3OCH3 <=> CH3 + CH3O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.33e+19, 's^-1'), n=-0.661, Ea=(84139, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.72e+59, 'cm^3/(mol*s)'), + n = -11.4, + Ea = (93295.6, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1e-30, 'K'), + T1 = (880, 'K'), + efficiencies = {'C': 3, 'O=C=O': 3, 'CC': 4.5, '[H][H]': 3, 'O': 9, 'COC': 5, 'N#N': 1.5, '[C-]#[O+]': 2.25}, + ), + shortDesc = u"""""", +) + +entry( + index = 414, + label = "CH3OCH3 + OH <=> CH3OCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (935000, 'cm^3/(mol*s)'), + n = 2.29, + Ea = (-780.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 415, + label = "CH3OCH3 + H <=> CH3OCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.721e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (3384, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 416, + label = "CH3OCH3 + O <=> CH3OCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.75e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (2250, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 417, + label = "CH3OCH3 + HO2 <=> CH3OCH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00317, 'cm^3/(mol*s)'), + n = 4.64, + Ea = (10556, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 418, + label = "CH3OCH3 + CH3O2 <=> CH3OCH2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.001268, 'cm^3/(mol*s)'), + n = 4.64, + Ea = (10556, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 419, + label = "CH3OCH3 + CH3 <=> CH3OCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(7.02, 'cm^3/(mol*s)'), n=3.78, Ea=(9687.1, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 420, + label = "CH3OCH3 + O2 <=> CH3OCH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(44910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 421, + label = "CH3OCH3 + CH3O <=> CH3OCH2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.02e+11, 'cm^3/(mol*s)'), n=0, Ea=(4074, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 422, + label = "CH3OCH3 + CH3OCH2O2 <=> CH3OCH2 + CH3OCH2O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 423, + label = "CH3OCH3 + O2CHO <=> CH3OCH2 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(44250, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 424, + label = "CH3OCH3 + OCHO <=> CH3OCH2 + HOCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(17690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 425, + label = "CH3OCH2 <=> CH3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.494e+23, 's^-1'), + n = -4.5152, + Ea = (25236.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.921e+28, 's^-1'), + n = -5.7271, + Ea = (27494.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.229e+29, 's^-1'), + n = -5.6103, + Ea = (28898.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.608e+27, 's^-1'), + n = -4.7073, + Ea = (29735.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.659e+29, 's^-1'), + n = -4.9358, + Ea = (31785.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 426, + label = "CH3OCH2 + O2 <=> CH3OCH2O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.12e+18, 'cm^3/(mol*s)'), + n = -3.37, + Ea = (-4294, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.33e+21, 'cm^3/(mol*s)'), + n = -3.95, + Ea = (-2615, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.13e+28, 'cm^3/(mol*s)'), + n = -5.24, + Ea = (4088, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.91e+27, 'cm^3/(mol*s)'), n=-5, Ea=(4512, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.75e+24, 'cm^3/(mol*s)'), + n = -3.87, + Ea = (4290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.97e+22, 'cm^3/(mol*s)'), + n = -3.23, + Ea = (3781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.19e+19, 'cm^3/(mol*s)'), + n = -2.35, + Ea = (2908, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.43e+17, 'cm^3/(mol*s)'), + n = -1.73, + Ea = (2210, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 427, + label = "CH3OCH2 + O2 <=> CH2OCH2O2H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.08e+20, 'cm^3/(mol*s)'), + n = -4.39, + Ea = (469, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.47e+23, 'cm^3/(mol*s)'), + n = -4.96, + Ea = (2183, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.81e+28, 'cm^3/(mol*s)'), + n = -5.63, + Ea = (7848, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.19e+27, 'cm^3/(mol*s)'), + n = -5.33, + Ea = (8144, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.67e+24, 'cm^3/(mol*s)'), + n = -4.36, + Ea = (8417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.08e+23, 'cm^3/(mol*s)'), + n = -3.9, + Ea = (8494, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.08e+21, 'cm^3/(mol*s)'), + n = -3.28, + Ea = (8585, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.62e+20, 'cm^3/(mol*s)'), + n = -2.81, + Ea = (8619, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 428, + label = "CH3OCH2 + O2 <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.01e+21, 'cm^3/(mol*s)'), + n = -3.18, + Ea = (3067, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.73e+23, 'cm^3/(mol*s)'), + n = -3.55, + Ea = (4050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.04e+31, 'cm^3/(mol*s)'), + n = -5.76, + Ea = (11594, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.99e+31, 'cm^3/(mol*s)'), + n = -5.87, + Ea = (12710, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.39e+30, 'cm^3/(mol*s)'), + n = -5.59, + Ea = (14517, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.09e+30, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (15051, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.58e+28, 'cm^3/(mol*s)'), + n = -4.88, + Ea = (15664, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+27, 'cm^3/(mol*s)'), + n = -4.55, + Ea = (16107, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 429, + label = "CH3OCH2O2 <=> CH2OCH2O2H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.94e+29, 's^-1'), n=-6.99, Ea=(22446, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.07e+27, 's^-1'), n=-6.16, Ea=(21619, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.52e+25, 's^-1'), n=-4.76, Ea=(22691, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.97e+24, 's^-1'), n=-4.48, Ea=(22868, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.44e+21, 's^-1'), n=-3.38, Ea=(22386, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.52e+19, 's^-1'), n=-2.74, Ea=(21803, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.72e+16, 's^-1'), n=-1.82, Ea=(20829, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.7e+14, 's^-1'), n=-1.13, Ea=(20034, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 430, + label = "CH3OCH2O2 <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.06e+36, 's^-1'), n=-8.32, Ea=(33415, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.07e+39, 's^-1'), n=-8.86, Ea=(35842, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+40, 's^-1'), n=-8.42, Ea=(39835, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.72e+38, 's^-1'), n=-8.04, Ea=(39923, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.28e+35, 's^-1'), n=-6.97, Ea=(39900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+34, 's^-1'), n=-6.46, Ea=(39850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.32e+31, 's^-1'), n=-5.75, Ea=(39719, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.22e+30, 's^-1'), n=-5.2, Ea=(39549, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 431, + label = "CH2OCH2O2H <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.66e+23, 's^-1'), n=-4.53, Ea=(22243, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+25, 's^-1'), n=-4.93, Ea=(24158, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.81e+22, 's^-1'), n=-3.5, Ea=(23156, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.98e+22, 's^-1'), n=-3.35, Ea=(23062, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.46e+22, 's^-1'), n=-3.22, Ea=(23559, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.09e+22, 's^-1'), n=-3.14, Ea=(23899, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.59e+22, 's^-1'), n=-2.94, Ea=(24262, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+22, 's^-1'), n=-2.72, Ea=(24407, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 432, + label = "CH2OCH2O2H + O2 <=> O2CH2OCH2O2H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.42e+12, 'cm^3/(mol*s)'), + n = -1.68, + Ea = (-4998, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.16e+16, 'cm^3/(mol*s)'), + n = -2.5, + Ea = (-2753, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.06e+22, 'cm^3/(mol*s)'), + n = -3.3, + Ea = (3389, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.48e+20, 'cm^3/(mol*s)'), + n = -2.79, + Ea = (3131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.86e+16, 'cm^3/(mol*s)'), + n = -1.48, + Ea = (1873, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.55e+14, 'cm^3/(mol*s)'), + n = -1.01, + Ea = (1312, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.68e+13, 'cm^3/(mol*s)'), + n = -0.54, + Ea = (727, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.87e+12, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (428, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 433, + label = "CH2OCH2O2H + O2 <=> HO2CH2OCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.9e+20, 'cm^3/(mol*s)'), + n = -2.88, + Ea = (3234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.06e+23, 'cm^3/(mol*s)'), + n = -3.59, + Ea = (5116, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.45e+29, 'cm^3/(mol*s)'), + n = -5.29, + Ea = (12791, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.44e+28, 'cm^3/(mol*s)'), + n = -4.92, + Ea = (12891, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.42e+23, 'cm^3/(mol*s)'), + n = -3.68, + Ea = (12049, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+22, 'cm^3/(mol*s)'), + n = -3.16, + Ea = (11505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.95e+19, 'cm^3/(mol*s)'), + n = -2.6, + Ea = (10861, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.96e+18, 'cm^3/(mol*s)'), + n = -2.31, + Ea = (10500, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 434, + label = "O2CH2OCH2O2H <=> HO2CH2OCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 1, 2, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.05e+23, 's^-1'), n=-4.88, Ea=(18805, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.84e+26, 's^-1'), n=-5.32, Ea=(22533, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.07e+16, 's^-1'), n=-1.81, Ea=(21175, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.66e+14, 's^-1'), n=-1.11, Ea=(20310, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.69e+10, 's^-1'), n=0.18, Ea=(18604, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11e+09, 's^-1'), n=0.54, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+08, 's^-1'), n=0.84, Ea=(17661, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.86e+07, 's^-1'), n=0.98, Ea=(17467, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 435, + label = "HO2CH2OCHO <=> OCH2OCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 436, + label = "CH3OCH2 + CH3O <=> CH3OCH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 437, + label = "CH3OCH2 + CH2O <=> CH3OCH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5490, 'cm^3/(mol*s)'), n=2.8, Ea=(5862, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 438, + label = "CH3OCH2 + CH3CHO <=> CH3OCH3 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.26e+12, 'cm^3/(mol*s)'), n=0, Ea=(8499, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 439, + label = "CH3OCH2O2 + CH2O <=> CH3OCH2O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 440, + label = "CH3OCH2O2 + CH3CHO <=> CH3OCH2O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 441, + label = "CH3OCH2O + OH <=> CH3OCH2O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 442, + label = "CH3O + CH2O <=> CH3OCH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 443, + label = "CH3OCH2O + O2 <=> CH3OCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.38e-19, 'cm^3/(mol*s)'), + n = 9.5, + Ea = (-5501, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 444, + label = "CH3OCH2O <=> CH3OCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 's^-1'), n=0.004, Ea=(26136.3, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 445, + label = "CH2O + OCHO <=> OCH2OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+11, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 446, + label = "OCH2OCHO <=> HOCH2OCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 447, + label = "HOCH2OCO <=> CH2OH + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.117e+17, 's^-1'), n=-1.526, Ea=(20771.9, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 448, + label = "HOCH2OCO <=> HOCH2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.92e+18, 's^-1'), n=-1.965, Ea=(19619, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 449, + label = "CH3OCH2O2 + CH3OCH2O2 => O2 + CH3OCH2O + CH3OCH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.547e+23, 'cm^3/(mol*s)'), n=-4.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 450, + label = "CH2OCHO + H <=> CH3OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 451, + label = "CH3OCO + H <=> CH3OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 452, + label = "CH3O + HCO <=> CH3OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 453, + label = "CH3 + OCHO <=> CH3OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 454, + label = "CH3OCHO + O2 <=> CH3OCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(49700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 455, + label = "CH3OCHO + O2 <=> CH2OCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.05e+13, 'cm^3/(mol*s)'), n=0, Ea=(52000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 456, + label = "CH3OCHO + OH <=> CH3OCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.58e+07, 'cm^3/(mol*s)'), n=1.8, Ea=(934, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 457, + label = "CH3OCHO + OH <=> CH2OCHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.27e+09, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 458, + label = "CH3OCHO + HO2 <=> CH3OCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 459, + label = "CH3OCHO + HO2 <=> CH2OCHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 460, + label = "CH3OCHO + O <=> CH3OCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(275500, 'cm^3/(mol*s)'), n=2.45, Ea=(2830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 461, + label = "CH3OCHO + O <=> CH2OCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 462, + label = "CH3OCHO + H <=> CH3OCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(650000, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 463, + label = "CH3OCHO + H <=> CH2OCHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(665000, 'cm^3/(mol*s)'), n=2.54, Ea=(6756, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 464, + label = "CH3OCHO + CH3 <=> CH3OCO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.755, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 465, + label = "CH3OCHO + CH3 <=> CH2OCHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 466, + label = "CH3OCHO + CH3O <=> CH3OCO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.48e+11, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 467, + label = "CH3OCHO + CH3O <=> CH2OCHO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.17e+11, 'cm^3/(mol*s)'), n=0, Ea=(6458, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 468, + label = "CH3OCHO + CH3O2 <=> CH3OCO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 469, + label = "CH3OCHO + CH3O2 <=> CH2OCHO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 470, + label = "CH3OCHO + HCO <=> CH3OCO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.4e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (17010, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 471, + label = "CH3OCHO + HCO <=> CH2OCHO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(102500, 'cm^3/(mol*s)'), n=2.5, Ea=(18430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 472, + label = "CH3OCO <=> CH2OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.629e+12, 's^-1'), n=-0.18, Ea=(40670, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 473, + label = "CH3OCO <=> CH3 + CO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.72e+12, 's^-1'), n=-1.31, Ea=(9416.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.25e+16, 's^-1'), n=-1.83, Ea=(11340.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.04e+18, 's^-1'), n=-2.1, Ea=(12826.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.69e+17, 's^-1'), n=-1.81, Ea=(13656.7, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 474, + label = "CH3OCO <=> CH3O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1030, 's^-1'), n=1.29, Ea=(25401, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(409000, 's^-1'), n=0.81, Ea=(21969.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.02e+14, 's^-1'), n=-1.72, Ea=(21767.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.825e+22, 's^-1'), n=-3.44, Ea=(23592.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 475, + label = "CH2O + HCO <=> CH2OCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 476, + label = "C3H8 <=> CH3 + C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.29e+37, 's^-1'), n=-5.84, Ea=(97380, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.64e+74, 'cm^3/(mol*s)'), + n = -15.74, + Ea = (98714, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.31, + T3 = (50, 'K'), + T1 = (3000, 'K'), + T2 = (9000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[He]': 0.7, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 477, + label = "NC3H7 + H <=> C3H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 478, + label = "IC3H7 + H <=> C3H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 479, + label = "C3H8 + O2 <=> IC3H7 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(49640, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 480, + label = "C3H8 + O2 <=> NC3H7 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(52290, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 481, + label = "H + C3H8 <=> H2 + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 482, + label = "H + C3H8 <=> H2 + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(349000, 'cm^3/(mol*s)'), n=2.69, Ea=(6450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 483, + label = "C3H8 + O <=> IC3H7 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(549000, 'cm^3/(mol*s)'), n=2.5, Ea=(3140, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 484, + label = "C3H8 + O <=> NC3H7 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.71e+06, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (5505, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 485, + label = "C3H8 + OH <=> NC3H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.054e+10, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 486, + label = "C3H8 + OH <=> IC3H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.67e+07, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-35, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 487, + label = "C3H8 + HO2 <=> IC3H7 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(63.2, 'cm^3/(mol*s)'), n=3.37, Ea=(13720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 488, + label = "C3H8 + HO2 <=> NC3H7 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(40.8, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 489, + label = "CH3 + C3H8 <=> CH4 + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(64000, 'cm^3/(mol*s)'), n=2.17, Ea=(7520, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 490, + label = "CH3 + C3H8 <=> CH4 + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 491, + label = "IC3H7 + C3H8 <=> NC3H7 + C3H8", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+10, 'cm^3/(mol*s)'), n=0, Ea=(12900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 492, + label = "C2H3 + C3H8 <=> C2H4 + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 493, + label = "C2H3 + C3H8 <=> C2H4 + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 494, + label = "C2H5 + C3H8 <=> C2H6 + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 495, + label = "C2H5 + C3H8 <=> C2H6 + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 496, + label = "C3H8 + C3H5-A <=> NC3H7 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 497, + label = "C3H8 + C3H5-A <=> IC3H7 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(16200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 498, + label = "C3H8 + CH3O <=> NC3H7 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 499, + label = "C3H8 + CH3O <=> IC3H7 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 500, + label = "CH3O2 + C3H8 <=> CH3O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.386, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 501, + label = "CH3O2 + C3H8 <=> CH3O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(10.19, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 502, + label = "C2H5O2 + C3H8 <=> C2H5O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.386, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 503, + label = "C2H5O2 + C3H8 <=> C2H5O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(10.19, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 504, + label = "NC3H7O2 + C3H8 <=> NC3H7O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 505, + label = "NC3H7O2 + C3H8 <=> NC3H7O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 506, + label = "IC3H7O2 + C3H8 <=> IC3H7O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 507, + label = "IC3H7O2 + C3H8 <=> IC3H7O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 508, + label = "C3H8 + CH3CO3 <=> IC3H7 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 509, + label = "C3H8 + CH3CO3 <=> NC3H7 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 510, + label = "C3H8 + O2CHO <=> NC3H7 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(55200, 'cm^3/(mol*s)'), n=2.55, Ea=(16480, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 511, + label = "C3H8 + O2CHO <=> IC3H7 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(14750, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 512, + label = "IC3H7 + H <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 513, + label = "IC3H7 + OH <=> C3H6 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 514, + label = "IC3H7 + O <=> CH3COCH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.818e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 515, + label = "IC3H7 + O <=> CH3CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.818e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 516, + label = "NC3H7 + O2 <=> C3H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e-19, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 517, + label = "C2H5CHO + NC3H7 <=> C2H5CO + C3H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(8440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 518, + label = "C2H5CHO + IC3H7 <=> C2H5CO + C3H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(8440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 519, + label = "C2H5CHO + C3H5-A <=> C2H5CO + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(8440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 520, + label = "C2H3 + CH3 <=> C3H6", + degeneracy = 1, + duplicate = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.27e+58, 'cm^6/(mol^2*s)'), + n = -11.94, + Ea = (9769.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.175, + T3 = (1341, 'K'), + T1 = (60000, 'K'), + T2 = (10140, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 521, + label = "CH2(S) + C2H4 <=> CC3H6", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.44e+51, 'cm^3/(mol*s)'), + n = -13.1, + Ea = (14200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.38e+54, 'cm^3/(mol*s)'), + n = -13.6, + Ea = (16500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.35e+54, 'cm^3/(mol*s)'), + n = -13, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.73e+47, 'cm^3/(mol*s)'), + n = -10.8, + Ea = (14200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.71e+50, 'cm^3/(mol*s)'), + n = -11.2, + Ea = (16700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.16e+40, 'cm^3/(mol*s)'), + n = -10.5, + Ea = (5428.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.93e+41, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (6188.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.81e+37, 'cm^3/(mol*s)'), + n = -8.55, + Ea = (5521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.26e+37, 'cm^3/(mol*s)'), + n = -8.32, + Ea = (4770.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.68e+35, 'cm^3/(mol*s)'), + n = -7.37, + Ea = (4689.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 522, + label = "CH2(S) + C2H4 <=> C3H6", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.82e+57, 'cm^3/(mol*s)'), + n = -14.3, + Ea = (17100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.84e+59, 'cm^3/(mol*s)'), + n = -14.4, + Ea = (18400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.13e+58, 'cm^3/(mol*s)'), + n = -13.5, + Ea = (20400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.48e+52, 'cm^3/(mol*s)'), + n = -11.6, + Ea = (20700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.07e+47, 'cm^3/(mol*s)'), + n = -9.85, + Ea = (22100, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.15e+45, 'cm^3/(mol*s)'), + n = -11.1, + Ea = (6145.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.83e+45, 'cm^3/(mol*s)'), + n = -10.7, + Ea = (6638.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+40, 'cm^3/(mol*s)'), + n = -8.77, + Ea = (5863.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.27e+32, 'cm^3/(mol*s)'), + n = -6.14, + Ea = (4317.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.28e+24, 'cm^3/(mol*s)'), + n = -3.49, + Ea = (2529.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 523, + label = "CH2(S) + C2H4 <=> C3H5-A + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.2e+19, 'cm^3/(mol*s)'), + n = -2.06, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.27e+21, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (2650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.44e+35, 'cm^3/(mol*s)'), + n = -6.55, + Ea = (13900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.18e+28, 'cm^3/(mol*s)'), + n = -4.09, + Ea = (14000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.51e+26, 'cm^3/(mol*s)'), + n = -3.58, + Ea = (18900, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (-3174.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (137000, 'cm^3/(mol*s)'), + n = 2.15, + Ea = (-3799.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.89e+14, 'cm^3/(mol*s)'), + n = -0.42, + Ea = (1237.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.45e+10, 'cm^3/(mol*s)'), + n = 0.67, + Ea = (750.93, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(181, 'cm^3/(mol*s)'), n=2.97, Ea=(-746.03, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 524, + label = "CH2(S) + C2H4 <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.77e+19, 'cm^3/(mol*s)'), + n = -1.94, + Ea = (6790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.68e+19, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (4310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.16e+24, 'cm^3/(mol*s)'), + n = -3.19, + Ea = (9760, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.89e+24, 'cm^3/(mol*s)'), + n = -3.07, + Ea = (13900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.36e+29, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (23800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (-110.41, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.26e+11, 'cm^3/(mol*s)'), + n = 0.54, + Ea = (47.81, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.92e+09, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (599.77, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (1228.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.11e+10, 'cm^3/(mol*s)'), + n = 0.55, + Ea = (5506.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 525, + label = "C2H3 + CH3 <=> C3H5-A + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.12e+29, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (8000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.86e+30, 'cm^3/(mol*s)'), + n = -5.03, + Ea = (11300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+29, 'cm^3/(mol*s)'), + n = -4.57, + Ea = (14400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.32e+30, 'cm^3/(mol*s)'), + n = -4.54, + Ea = (19300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.16e+28, 'cm^3/(mol*s)'), + n = -4.03, + Ea = (23800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.73e+15, 'cm^3/(mol*s)'), + n = -0.77, + Ea = (1195.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.06e+13, 'cm^3/(mol*s)'), + n = -0.074, + Ea = (1428.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.48e+10, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (1421.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+06, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (1056.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.137, 'cm^3/(mol*s)'), + n = 3.91, + Ea = (-353.55, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 526, + label = "C3H6 <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.88e+78, 's^-1'), n=-18.7, Ea=(130000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.73e+76, 's^-1'), n=-17.9, Ea=(132000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+75, 's^-1'), n=-17.2, Ea=(134000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.12e+71, 's^-1'), n=-15.8, Ea=(136000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.15e+64, 's^-1'), n=-13.4, Ea=(135000, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.69e+59, 's^-1'), n=-13.6, Ea=(113290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+60, 's^-1'), n=-13.7, Ea=(114890, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.7e+54, 's^-1'), n=-11.8, Ea=(113840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+47, 's^-1'), n=-9.27, Ea=(111510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.29e+38, 's^-1'), n=-6.7, Ea=(108740, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 527, + label = "C3H6 <=> C3H5-A + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.16e+74, 's^-1'), n=-17.6, Ea=(120000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.73e+70, 's^-1'), n=-16, Ea=(120000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.08e+71, 's^-1'), n=-15.9, Ea=(124860, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+65, 's^-1'), n=-14.2, Ea=(125000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.05e+56, 's^-1'), n=-11.5, Ea=(122000, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.98e+54, 's^-1'), n=-12.3, Ea=(101200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+43, 's^-1'), n=-8.87, Ea=(96365, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.28e+42, 's^-1'), n=-8.51, Ea=(98004, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.73e+35, 's^-1'), n=-6.26, Ea=(95644, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.34e+28, 's^-1'), n=-4.06, Ea=(93114, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 528, + label = "C3H6 <=> CC3H6", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.26e+64, 's^-1'), n=-15.6, Ea=(95000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.94e+67, 's^-1'), n=-16.2, Ea=(101000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.14e+68, 's^-1'), n=-16.2, Ea=(106000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e+66, 's^-1'), n=-15.3, Ea=(109000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+62, 's^-1'), n=-13.6, Ea=(110000, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.84e+41, 's^-1'), n=-9.62, Ea=(79528, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.07e+44, 's^-1'), n=-10.2, Ea=(82671, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+47, 's^-1'), n=-10.6, Ea=(85502, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.33e+39, 's^-1'), n=-7.98, Ea=(83303, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.97e+31, 's^-1'), n=-5.6, Ea=(80987, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 529, + label = "CC3H6 <=> C3H5-A + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.33e+63, 's^-1'), n=-14.6, Ea=(103000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.03e+63, 's^-1'), n=-14.4, Ea=(107000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.07e+64, 's^-1'), n=-14.3, Ea=(112000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.92e+61, 's^-1'), n=-13.2, Ea=(115000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.82e+57, 's^-1'), n=-11.7, Ea=(118000, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.12e+40, 's^-1'), n=-8.37, Ea=(85836, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+41, 's^-1'), n=-8.33, Ea=(88499, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.23e+43, 's^-1'), n=-8.88, Ea=(92907, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.27e+39, 's^-1'), n=-7.33, Ea=(93401, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+28, 's^-1'), n=-4.02, Ea=(90995, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 530, + label = "CC3H6 <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.31e+64, 's^-1'), n=-15.1, Ea=(111000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.29e+64, 's^-1'), n=-14.7, Ea=(114000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+70, 's^-1'), n=-15.7, Ea=(122000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.66e+67, 's^-1'), n=-14.6, Ea=(124000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.87e+62, 's^-1'), n=-13.1, Ea=(127000, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.51e+49, 's^-1'), n=-11, Ea=(99748, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.05e+45, 's^-1'), n=-9.46, Ea=(99275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.39e+50, 's^-1'), n=-10.6, Ea=(104220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e+47, 's^-1'), n=-9.43, Ea=(104930, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+39, 's^-1'), n=-6.93, Ea=(103980, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 531, + label = "C3H5-T + H <=> C3H6", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.96e+60, 'cm^3/(mol*s)'), + n = -15.2, + Ea = (18000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+62, 'cm^3/(mol*s)'), + n = -15.1, + Ea = (20100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.31e+60, 'cm^3/(mol*s)'), + n = -14, + Ea = (21900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.69e+54, 'cm^3/(mol*s)'), + n = -12, + Ea = (22100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.15e+50, 'cm^3/(mol*s)'), + n = -10.4, + Ea = (23300, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.49e+48, 'cm^3/(mol*s)'), + n = -12, + Ea = (7203.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.76e+46, 'cm^3/(mol*s)'), + n = -11.1, + Ea = (7629.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.09e+40, 'cm^3/(mol*s)'), + n = -8.66, + Ea = (6447.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.38e+31, 'cm^3/(mol*s)'), + n = -5.73, + Ea = (4506, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.69e+25, 'cm^3/(mol*s)'), + n = -3.83, + Ea = (3250.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 532, + label = "C3H5-T + H <=> C3H5-A + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.11e+17, 'cm^3/(mol*s)'), + n = -1.08, + Ea = (1290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.05e+29, 'cm^3/(mol*s)'), + n = -4.91, + Ea = (8540, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.98e+30, 'cm^3/(mol*s)'), + n = -4.79, + Ea = (12000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.22e+28, 'cm^3/(mol*s)'), + n = -4.14, + Ea = (15400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.28e+29, 'cm^3/(mol*s)'), + n = -4.12, + Ea = (20900, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6410, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (-3778.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.19e+14, 'cm^3/(mol*s)'), + n = -0.3, + Ea = (1090.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.17e+11, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (1184.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+09, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1187.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6750, 'cm^3/(mol*s)'), n=2.7, Ea=(373.8, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 533, + label = "C3H5-T + H <=> C2H3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.31e+16, 'cm^3/(mol*s)'), + n = -0.69, + Ea = (5200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.04e+16, 'cm^3/(mol*s)'), + n = -0.81, + Ea = (4800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.01e+24, 'cm^3/(mol*s)'), + n = -2.86, + Ea = (10900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.75e+26, 'cm^3/(mol*s)'), + n = -3.31, + Ea = (15800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.15e+32, 'cm^3/(mol*s)'), + n = -4.83, + Ea = (26000, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.04e+13, 'cm^3/(mol*s)'), + n = -0.14, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.17e+10, 'cm^3/(mol*s)'), + n = 0.67, + Ea = (673.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.97e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (1596.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.41e+07, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (2108.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+12, 'cm^3/(mol*s)'), + n = 0.32, + Ea = (6791.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 534, + label = "C3H6 <=> C3H5-S + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.71e+69, 's^-1'), n=-16.09, Ea=(140000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 535, + label = "C3H3 + C3H3 <=> C6H5 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.03947, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.0467e+54, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (28757, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6975e+48, 'cm^3/(mol*s)'), + n = -9.977, + Ea = (36755, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6712e+26, 'cm^3/(mol*s)'), + n = -3.879, + Ea = (28963, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 536, + label = "C3H3 + C3H3 <=> C6H6", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.03947, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.64e+66, 'cm^3/(mol*s)'), + n = -15.902, + Ea = (27529, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1609e+55, 'cm^3/(mol*s)'), + n = -12.55, + Ea = (22264, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8888e+50, 'cm^3/(mol*s)'), + n = -11.01, + Ea = (20320, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 537, + label = "C3H3 + C3H3 <=> FULVENE", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.03947, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.25e+65, 'cm^3/(mol*s)'), + n = -16.015, + Ea = (25035, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3798e+66, 'cm^3/(mol*s)'), + n = -15.66, + Ea = (28260, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2584e+56, 'cm^3/(mol*s)'), + n = -12.61, + Ea = (23515, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 538, + label = "FULVENE <=> C6H6", + degeneracy = 1, + kinetics = Arrhenius(A=(2.95e+31, 's^-1'), n=-4.97, Ea=(88470, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 539, + label = "FULVENE <=> C6H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.511e+24, 's^-1'), n=-2.505, Ea=(113330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 540, + label = "C4H5-N + C2H2 <=> FULVENE + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.74e+19, 'cm^3/(mol*s)'), + n = -1.86, + Ea = (12384, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 541, + label = "C4H5-I + C2H2 <=> FULVENE + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.738e+26, 'cm^3/(mol*s)'), + n = -3.76, + Ea = (21329, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 542, + label = "C3H3 + C3H5-A => FULVENE + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.26e+29, 'cm^3/(mol*s)'), + n = -5.397, + Ea = (3390, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 543, + label = "C4H3-N + C2H3 <=> C3H3 + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 544, + label = "C4H5-2 + C2H <=> C3H3 + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 545, + label = "C4H2 + OH <=> CO + C3H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.58e+19, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (3034, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 546, + label = "C6H6 + H <=> FULVENE + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.43e+32, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (51244, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 547, + label = "C5H6 + C3H5-A <=> C5H5 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(5505, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 548, + label = "C3H3 + CH <=> C4H3-N + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 549, + label = "C4H4 + OH <=> CH2O + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 550, + label = "C4H5-2 + OH <=> CH2OH + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 551, + label = "C4H5-2 + O <=> CH2O + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 552, + label = "NC3H7 + O2 <=> NC3H7O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+08, 'cm^3/(mol*s)'), + n = 0.405, + Ea = (-4398.65, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.45e+14, 'cm^3/(mol*s)'), + n = -0.984, + Ea = (-1710.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.09e+13, 'cm^3/(mol*s)'), + n = -0.499, + Ea = (-938.423, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.15e+20, 'cm^3/(mol*s)'), + n = -2.42, + Ea = (2451.26, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.07e+16, 'cm^3/(mol*s)'), + n = -1.3, + Ea = (803.419, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 553, + label = "IC3H7 + O2 <=> IC3H7O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (733000, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (-6345.64, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.24e+11, 'cm^3/(mol*s)'), + n = -0.105, + Ea = (-3697.87, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.54e+18, 'cm^3/(mol*s)'), + n = -2.02, + Ea = (-498.567, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.74e+27, 'cm^3/(mol*s)'), + n = -4.85, + Ea = (3779.82, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.67e+29, 'cm^3/(mol*s)'), + n = -5.15, + Ea = (5036.45, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 554, + label = "NC3H7O2 <=> C3H6OOH1-2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.09e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 555, + label = "NC3H7O2 <=> C3H6OOH1-3", + degeneracy = 1, + kinetics = Arrhenius(A=(3.566e+06, 's^-1'), n=1.6, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 556, + label = "IC3H7O2 <=> C3H6OOH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(2.917e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 557, + label = "C3H6OOH1-2 <=> C3H6O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+09, 's^-1'), n=1.05, Ea=(11300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 558, + label = "C3H6OOH1-3 <=> C3H6O1-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.64e+09, 's^-1'), n=0.71, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 559, + label = "C3H6OOH1-2 <=> C3H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.34e+10, 's^-1'), n=0.77, Ea=(15300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 560, + label = "C3H6OOH1-3 => OH + CH2O + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.89e+09, 's^-1'), n=1.3, Ea=(26700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 561, + label = "C3H6OOH2-1 <=> C2H3OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(8.56e+10, 's^-1'), n=0.85, Ea=(30700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 562, + label = "C3H6OOH1-2 => C2H4 + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.31e+33, 's^-1'), n=-7.01, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 563, + label = "C3H6OOH1-2 + O2 <=> C3H6OOH1-2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.744e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 564, + label = "C3H6OOH1-3 + O2 <=> C3H6OOH1-3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.433e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 565, + label = "C3H6OOH2-1 + O2 <=> C3H6OOH2-1O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.433e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 566, + label = "C3H6OOH1-2O2 <=> C3KET12 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 's^-1'), n=0, Ea=(26400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 567, + label = "C3H6OOH1-3O2 <=> C3KET13 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+10, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 568, + label = "C3H6OOH2-1O2 <=> C3KET21 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 's^-1'), n=0, Ea=(23850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 569, + label = "C3H6OOH1-2O2 <=> C3H51-2,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.917e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 570, + label = "C3H6OOH1-3O2 <=> C3H52-1,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 571, + label = "C3H6OOH2-1O2 <=> C3H51-2,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.566e+06, 's^-1'), n=1.6, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 572, + label = "C3H51-2,3OOH <=> AC3H5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.56e+13, 's^-1'), n=-0.49, Ea=(17770, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 573, + label = "C3H52-1,3OOH <=> AC3H5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.15e+14, 's^-1'), n=-0.63, Ea=(17250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 574, + label = "C3H51-2,3OOH <=> C3H5O1-2OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.45e+09, 's^-1'), n=0.86, Ea=(10800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 575, + label = "C3H51-2,3OOH <=> C3H5O1-3OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.64e+09, 's^-1'), n=0.71, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 576, + label = "C3H52-1,3OOH <=> C3H5O1-2OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+09, 's^-1'), n=1.05, Ea=(11300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 577, + label = "C3H5O1-2OOH-3 => CH2CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 578, + label = "C3H5O1-3OOH-2 => CH2CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 579, + label = "C3KET13 => CH2O + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 580, + label = "C3KET21 => CH2O + CH3CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 581, + label = "C3H5O + O2 <=> C2H3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 582, + label = "C2H3OOH <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.4e+14, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 583, + label = "C3H6O1-2 <=> C2H4 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+14, 's^-1'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 584, + label = "C3H6O1-2 + OH => CH2O + C2H3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 585, + label = "C3H6O1-2 + H => CH2O + C2H3 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.63e+07, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 586, + label = "C3H6O1-2 + O => CH2O + C2H3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(5200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 587, + label = "C3H6O1-2 + HO2 => CH2O + C2H3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 588, + label = "C3H6O1-2 + CH3O2 => CH2O + C2H3 + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 589, + label = "C3H6O1-2 + CH3 => CH2O + C2H3 + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 590, + label = "C3H6O1-3 <=> C2H4 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+14, 's^-1'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 591, + label = "C3H6O1-3 + OH => CH2O + C2H3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 592, + label = "C3H6O1-3 + O => CH2O + C2H3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(5200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 593, + label = "C3H6O1-3 + H => CH2O + C2H3 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.63e+07, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 594, + label = "C3H6O1-3 + CH3O2 => CH2O + C2H3 + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 595, + label = "C3H6O1-3 + HO2 => CH2O + C2H3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 596, + label = "C3H6O1-3 + CH3 => CH2O + C2H3 + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 597, + label = "NC3H7O2 <=> C3H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+08, 's^-1'), n=1.25, Ea=(29600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 598, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.45e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 599, + label = "C3H6 + O => CH2CO + CH3 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.05e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 600, + label = "C3H6 + O => CH3CHCO + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.05e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 601, + label = "C3H6 + O <=> C3H5-A + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.24e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 602, + label = "C3H6 + O <=> C3H5-S + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (8959.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 603, + label = "C3H6 + O <=> C3H5-T + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.03e+10, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (7632, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 604, + label = "C3H6 + OH <=> C3H5-A + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.46e+06, 'cm^3/(mol*s)'), + n = 2.072, + Ea = (1050.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 605, + label = "C3H6 + OH <=> C3H5-S + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (186000, 'cm^3/(mol*s)'), + n = 2.369, + Ea = (2502, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 606, + label = "C3H6 + OH <=> C3H5-T + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 1.979, + Ea = (2235.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 607, + label = "C3H6 + CH3O <=> C3H5-A + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 608, + label = "C3H6 + HO2 <=> C3H5-S + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (957, 'cm^3/(mol*s)'), + n = 3.059, + Ea = (20798.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 609, + label = "C3H6 + HO2 <=> C3H5-T + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (15600, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (24427.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 610, + label = "IC3H7O2 <=> C3H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.224e+09, 's^-1'), n=1.28, Ea=(30000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 611, + label = "C3H6 + HO2 <=> C3H6OOH2-1", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.87, 98.69], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.31e+13, 'cm^3/(mol*s)'), + n = -1.84, + Ea = (8561, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.93e+17, 'cm^3/(mol*s)'), + n = -2.61, + Ea = (11533, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.34e+24, 'cm^3/(mol*s)'), + n = -4.4, + Ea = (16440, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.75e+23, 'cm^3/(mol*s)'), + n = -3.68, + Ea = (17965, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 612, + label = "C3H6 + HO2 <=> C3H6O1-2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.87, 98.69], 'atm'), + arrhenius = [ + Arrhenius(A=(3730, 'cm^3/(mol*s)'), n=2.64, Ea=(11173, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.78e+12, 'cm^3/(mol*s)'), + n = 0.11, + Ea = (16137, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e+17, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (20077, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.13e+19, 'cm^3/(mol*s)'), + n = -1.68, + Ea = (23587, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 613, + label = "C3H6 + HO2 <=> IC3H7 + O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.87, 98.69], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.02e+07, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (10273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.31e+20, 'cm^3/(mol*s)'), + n = -2.58, + Ea = (19078, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.14e+28, 'cm^3/(mol*s)'), + n = -4.92, + Ea = (26212, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.87e+22, 'cm^3/(mol*s)'), + n = -3.09, + Ea = (26586, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 614, + label = "C3H6OOH2-1 <=> C3H6O1-2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.87, 98.69], 'atm'), + arrhenius = [ + Arrhenius(A=(2.66e+35, 's^-1'), n=-8.36, Ea=(18056, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.96e+35, 's^-1'), n=-7.66, Ea=(20595, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.24e+33, 's^-1'), n=-6.75, Ea=(21619, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.48e+26, 's^-1'), n=-4.58, Ea=(20278, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 615, + label = "C3H6 + HO2 <=> C3H5-A + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0307, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 616, + label = "C3H6 + H <=> NC3H7", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.99e+81, 'cm^3/(mol*s)'), + n = -23.161, + Ea = (22239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.24e+68, 'cm^3/(mol*s)'), + n = -18.427, + Ea = (19665, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+49, 'cm^3/(mol*s)'), + n = -11.5, + Ea = (15359, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+41, 'cm^3/(mol*s)'), + n = -8.892, + Ea = (14637, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.85e+26, 'cm^3/(mol*s)'), + n = -5.83, + Ea = (3865.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.82e+30, 'cm^3/(mol*s)'), + n = -6.49, + Ea = (5470.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.78e+28, 'cm^3/(mol*s)'), + n = -5.57, + Ea = (5625.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.46e+25, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (5247.8, 'cal/mol'), + T0 = (1, 'K'), + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.24e+26, 'cm^3/(mol*s)'), + n = -4.21, + Ea = (6825, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.22e+27, 'cm^3/(mol*s)'), + n = -4.39, + Ea = (9345.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 617, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.54e+09, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (2542, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.88e+10, 'cm^3/(mol*s)'), + n = 0.87, + Ea = (3599.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.67e+12, 'cm^3/(mol*s)'), + n = 0.47, + Ea = (5431.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.25e+22, 'cm^3/(mol*s)'), + n = -2.6, + Ea = (12898, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.32e+23, 'cm^3/(mol*s)'), + n = -2.42, + Ea = (16500, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (124000, 'cm^3/(mol*s)'), + n = 2.52, + Ea = (3679.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2510, 'cm^3/(mol*s)'), n=2.91, Ea=(3980.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 618, + label = "C3H6 + H <=> IC3H7", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.35e+44, 'cm^3/(mol*s)'), + n = -10.68, + Ea = (8196.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.11e+57, 'cm^3/(mol*s)'), + n = -14.23, + Ea = (15147, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.26e+61, 'cm^3/(mol*s)'), + n = -14.94, + Ea = (20161, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+56, 'cm^3/(mol*s)'), + n = -13.12, + Ea = (20667, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.11e+50, 'cm^3/(mol*s)'), + n = -10.8, + Ea = (20202, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.17e+130, 'cm^3/(mol*s)'), + n = -32.58, + Ea = (136140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.25e+29, 'cm^3/(mol*s)'), + n = -5.84, + Ea = (4241.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.06e+30, 'cm^3/(mol*s)'), + n = -5.63, + Ea = (5613.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.11e+26, 'cm^3/(mol*s)'), + n = -4.44, + Ea = (5182.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.73e+23, 'cm^3/(mol*s)'), + n = -3.26, + Ea = (4597, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 619, + label = "C2H4 + CH3 <=> NC3H7", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.67e+48, 'cm^3/(mol*s)'), + n = -12.54, + Ea = (18206, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.06e+49, 'cm^3/(mol*s)'), + n = -12.04, + Ea = (20001, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.67e+47, 'cm^3/(mol*s)'), + n = -11.17, + Ea = (22366, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.81e+45, 'cm^3/(mol*s)'), + n = -10.03, + Ea = (23769, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.04e+40, 'cm^3/(mol*s)'), + n = -8.25, + Ea = (24214, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.12e+43, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (13080, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.28e+39, 'cm^3/(mol*s)'), + n = -9.88, + Ea = (13164, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+33, 'cm^3/(mol*s)'), + n = -7.46, + Ea = (12416, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.85e+27, 'cm^3/(mol*s)'), + n = -5.38, + Ea = (11455, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.66e+21, 'cm^3/(mol*s)'), + n = -3.17, + Ea = (10241, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 620, + label = "C3H6 + H <=> C3H5-A + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (364400, 'cm^3/(mol*s)'), + n = 2.455, + Ea = (4361.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 621, + label = "C3H6 + H <=> C3H5-T + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (149.8, 'cm^3/(mol*s)'), + n = 3.381, + Ea = (8909.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 622, + label = "C3H6 + H <=> C3H5-S + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (510.1, 'cm^3/(mol*s)'), + n = 3.234, + Ea = (12357, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (396.9, 'cm^3/(mol*s)'), + n = 3.252, + Ea = (12007, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 623, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(976, 'cm^3/(mol*s)'), n=2.947, Ea=(15148, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.13e-05, 'cm^3/(mol*s)'), + n = 4.417, + Ea = (8835.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 624, + label = "C3H5-A + HO2 <=> C3H5O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = -0.158, + Ea = (-1417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.98e+14, 'cm^3/(mol*s)'), + n = -0.642, + Ea = (-349.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.77e+17, 'cm^3/(mol*s)'), + n = -1.52, + Ea = (2379.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.93e+15, 'cm^3/(mol*s)'), + n = -0.684, + Ea = (3615.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (16400, 'cm^3/(mol*s)'), + n = 2.74, + Ea = (1144.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 625, + label = "C3H5-A + HO2 <=> AC3H5OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.91e+31, 'cm^3/(mol*s)'), + n = -7.23, + Ea = (1336.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.31e+42, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (5568.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+45, 'cm^3/(mol*s)'), + n = -10.6, + Ea = (7851.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+37, 'cm^3/(mol*s)'), + n = -7.92, + Ea = (6497.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.44e+32, 'cm^3/(mol*s)'), + n = -6.01, + Ea = (6053.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 626, + label = "C3H5-A + HO2 <=> C2H3CHO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.09, 'cm^3/(mol*s)'), + n = 3.01, + Ea = (-3421.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(63.5, 'cm^3/(mol*s)'), n=2.5, Ea=(-2341.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (605000, 'cm^3/(mol*s)'), + n = 1.39, + Ea = (595.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (310000, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (2677.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.07e-05, 'cm^3/(mol*s)'), + n = 4.59, + Ea = (927.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 627, + label = "AC3H5OOH <=> C2H3CHO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.99e+50, 's^-1'), n=-12.7, Ea=(53531.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.72e+47, 's^-1'), n=-11.5, Ea=(54360.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+40, 's^-1'), n=-8.84, Ea=(53179.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.54e+28, 's^-1'), n=-5, Ea=(49919.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.48e+16, 's^-1'), n=-1.12, Ea=(45949.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 628, + label = "AC3H5OOH <=> C3H5O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.49e+58, 's^-1'), n=-13.9, Ea=(54266.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+54, 's^-1'), n=-12.4, Ea=(54193.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+46, 's^-1'), n=-9.81, Ea=(52468.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+36, 's^-1'), n=-6.54, Ea=(49429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.28e+27, 's^-1'), n=-3.61, Ea=(46333.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 629, + label = "C3H5O <=> C2H3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(7.26e+06, 's^-1'), n=0.182, Ea=(17815.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.97e+16, 's^-1'), n=-2.5, Ea=(20878.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.64e+23, 's^-1'), n=-4.23, Ea=(23565, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+26, 's^-1'), n=-4.56, Ea=(24622.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+29, 's^-1'), n=-5.37, Ea=(26645, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.63e+31, 's^-1'), n=-5.59, Ea=(28915.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.52e+25, 's^-1'), n=-3.61, Ea=(27863.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 630, + label = "C3H5O <=> C2H3OCH2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.17e+20, 's^-1'), n=-4.15, Ea=(12121.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.79e+24, 's^-1'), n=-5.03, Ea=(14606.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+26, 's^-1'), n=-5.16, Ea=(16124.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+28, 's^-1'), n=-5.4, Ea=(18165.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.42e+28, 's^-1'), n=-5.17, Ea=(19691.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.57e+24, 's^-1'), n=-3.86, Ea=(19395.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.35e+18, 's^-1'), n=-1.73, Ea=(17386.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 631, + label = "C3H5O <=> CH2CH2CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(5.25e-49, 's^-1'), n=15.5, Ea=(-15639.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.46e-88, 's^-1'), n=27.6, Ea=(-35995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.44e-22, 's^-1'), n=8.38, Ea=(-3819, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.23e+12, 's^-1'), n=-1.44, Ea=(10829.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.48e+42, 's^-1'), n=-9.91, Ea=(25297.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+38, 's^-1'), n=-8.16, Ea=(25974.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.67e+21, 's^-1'), n=-2.74, Ea=(20337.7, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 632, + label = "C3H5O <=> C2H3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3e+15, 's^-1'), n=-2.31, Ea=(14667.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+22, 's^-1'), n=-3.96, Ea=(18283, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.95e+23, 's^-1'), n=-3.99, Ea=(19143.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+25, 's^-1'), n=-4.24, Ea=(20311.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e+28, 's^-1'), n=-4.89, Ea=(22765.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.41e+27, 's^-1'), n=-4.28, Ea=(23770.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.57e+20, 's^-1'), n=-2.06, Ea=(22040.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 633, + label = "C3H5O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(6.62e+16, 's^-1'), n=-2.84, Ea=(13197, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.26e+20, 's^-1'), n=-3.53, Ea=(15469.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+21, 's^-1'), n=-3.64, Ea=(16584.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+24, 's^-1'), n=-4.16, Ea=(18985, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.42e+25, 's^-1'), n=-4.4, Ea=(22382.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.86e+21, 's^-1'), n=-2.73, Ea=(23658.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.75e+08, 's^-1'), n=1.14, Ea=(20922.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 634, + label = "C2H3OCH2 <=> C2H3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.3e+09, 's^-1'), n=-0.638, Ea=(19747.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+21, 's^-1'), n=-3.9, Ea=(23945.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.91e+29, 's^-1'), n=-5.9, Ea=(27249.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.83e+34, 's^-1'), n=-6.94, Ea=(30690.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.72e+33, 's^-1'), n=-6.5, Ea=(33002.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.68e+27, 's^-1'), n=-4.26, Ea=(33305.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.81e+14, 's^-1'), n=-0.326, Ea=(31553.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 635, + label = "C2H3OCH2 <=> CH2CH2CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(8.01e-92, 's^-1'), n=27.8, Ea=(-37321.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.78e-11, 's^-1'), n=3.7, Ea=(-2766.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.11e+15, 's^-1'), n=-2.76, Ea=(15937.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.48e+25, 's^-1'), n=-5.2, Ea=(21532.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.97e+34, 's^-1'), n=-7.41, Ea=(28116.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.62e+22, 's^-1'), n=-3.56, Ea=(25806.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.51e+20, 's^-1'), n=-2.63, Ea=(29288.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 636, + label = "C2H3OCH2 <=> C2H3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(4.93e+24, 's^-1'), n=-5.05, Ea=(20108.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.14e+28, 's^-1'), n=-5.8, Ea=(22219.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+32, 's^-1'), n=-6.64, Ea=(25108.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.6e+34, 's^-1'), n=-7.11, Ea=(28209.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.17e+34, 's^-1'), n=-6.64, Ea=(30647.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.17e+28, 's^-1'), n=-4.71, Ea=(31231.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.98e+18, 's^-1'), n=-1.62, Ea=(30129.8, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 637, + label = "C2H3OCH2 <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(8.23e+26, 's^-1'), n=-5.84, Ea=(19356.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.32e+29, 's^-1'), n=-6.21, Ea=(21293.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.47e+32, 's^-1'), n=-6.96, Ea=(24197.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+36, 's^-1'), n=-7.76, Ea=(28007.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.72e+37, 's^-1'), n=-8.02, Ea=(32394.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.43e+31, 's^-1'), n=-5.81, Ea=(34295.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.73e+14, 's^-1'), n=-0.726, Ea=(32008.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 638, + label = "CH2CH2CHO <=> C2H3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(6.89e-69, 's^-1'), n=21.5, Ea=(2638, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.34e-33, 's^-1'), n=11.1, Ea=(16749.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.11e+26, 's^-1'), n=-6.01, Ea=(44116.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.04e+35, 's^-1'), n=-8.31, Ea=(46919.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.52e+40, 's^-1'), n=-9.19, Ea=(50508.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.85e+35, 's^-1'), n=-7.18, Ea=(52038.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+19, 's^-1'), n=-1.94, Ea=(48440, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 639, + label = "CH2CH2CHO <=> C2H3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(1.61e+10, 's^-1'), n=-1.24, Ea=(32371.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.84e+15, 's^-1'), n=-2.61, Ea=(32878.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.64e+23, 's^-1'), n=-4.6, Ea=(34275.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.58e+31, 's^-1'), n=-6.63, Ea=(37895.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.86e+32, 's^-1'), n=-6.3, Ea=(39990.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.57e+23, 's^-1'), n=-3.14, Ea=(38011.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.52e+12, 's^-1'), n=0.214, Ea=(34570.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 640, + label = "CH2CH2CHO <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(2.9e+32, 's^-1'), n=-7.24, Ea=(25687.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+33, 's^-1'), n=-7.28, Ea=(27100.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+35, 's^-1'), n=-7.41, Ea=(29027.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.01e+34, 's^-1'), n=-6.7, Ea=(30018.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.76e+27, 's^-1'), n=-4.63, Ea=(28923.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.11e+19, 's^-1'), n=-1.85, Ea=(26239.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.59e+13, 's^-1'), n=0.063, Ea=(24086.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 641, + label = "C2H3 + CH2O <=> C2H3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (26000, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (1510.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (51300, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (1675.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (399000, 'cm^3/(mol*s)'), + n = 1.91, + Ea = (2218.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.75e+07, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (3428, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.35e+09, 'cm^3/(mol*s)'), + n = 0.933, + Ea = (5173, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.24e+11, 'cm^3/(mol*s)'), + n = 0.357, + Ea = (8001.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (601000, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (7895.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 642, + label = "C2H3 + CH2O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.11e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1807.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.47e+07, 'cm^3/(mol*s)'), + n = 0.993, + Ea = (1994.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.47e+08, 'cm^3/(mol*s)'), + n = 0.704, + Ea = (2596.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+10, 'cm^3/(mol*s)'), + n = 0.209, + Ea = (3934.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.45e+13, 'cm^3/(mol*s)'), + n = -0.726, + Ea = (6944.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.31e+14, 'cm^3/(mol*s)'), + n = -0.866, + Ea = (10965.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(16.5, 'cm^3/(mol*s)'), n=3.17, Ea=(9399.8, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 643, + label = "C3H6 + O2 <=> C3H5-A + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.96e+19, 'cm^3/(mol*s)'), + n = -1.67, + Ea = (46192.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 644, + label = "C3H6 + O2 <=> C3H5-S + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(62270, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 645, + label = "C3H6 + O2 <=> C3H5-T + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(58770, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 646, + label = "C3H6 + CH3 <=> C3H5-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 647, + label = "C3H6 + CH3 <=> C3H5-S + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.348, 'cm^3/(mol*s)'), n=3.5, Ea=(12850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 648, + label = "C3H6 + CH3 <=> C3H5-T + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 649, + label = "C3H6 + C2H5 <=> C3H5-A + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(9800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 650, + label = "C3H6 + CH3O2 <=> C3H5-A + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 651, + label = "C3H6 + CH3CO3 <=> C3H5-A + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 652, + label = "C3H6 + C2H5O2 <=> C3H5-A + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 653, + label = "C3H6 + NC3H7O2 <=> C3H5-A + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 654, + label = "C3H6 + IC3H7O2 <=> C3H5-A + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 655, + label = "C3H6 + OH <=> C3H5OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.67e+13, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (10611, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.75e+13, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (10623, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.87e+13, 'cm^3/(mol*s)'), + n = 0.04, + Ea = (10634, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.59e+14, 'cm^3/(mol*s)'), + n = -0.16, + Ea = (11125, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+14, 'cm^3/(mol*s)'), + n = -0.22, + Ea = (11407, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.78e+14, 'cm^3/(mol*s)'), + n = -0.24, + Ea = (11458, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.15e+07, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (10087, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (366000, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (10410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(819, 'cm^3/(mol*s)'), n=2.84, Ea=(10481, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 656, + label = "C3H6 + OH <=> C2H3OH + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.29e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (1233, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(18200, 'cm^3/(mol*s)'), n=2.1, Ea=(1162, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2040, 'cm^3/(mol*s)'), n=2.48, Ea=(1128, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.8, Ea=(1152, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(14, 'cm^3/(mol*s)'), n=3.21, Ea=(1208, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.71, 'cm^3/(mol*s)'), n=3.29, Ea=(1216, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11300, 'cm^3/(mol*s)'), n=2.5, Ea=(3238, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.41e+19, 'cm^3/(mol*s)'), + n = -1.74, + Ea = (13107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.33, 'cm^3/(mol*s)'), n=3.7, Ea=(3665, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 657, + label = "C3H6 + OH <=> IC3H5OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.87, 'cm^3/(mol*s)'), n=2.92, Ea=(625, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.484, 'cm^3/(mol*s)'), n=2.98, Ea=(704, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.313, 'cm^3/(mol*s)'), n=3.04, Ea=(721, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00933, 'cm^3/(mol*s)'), n=3.62, Ea=(677, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.64e-05, 'cm^3/(mol*s)'), + n = 4.48, + Ea = (687, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.71e-05, 'cm^3/(mol*s)'), + n = 4.56, + Ea = (707, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.65e-07, 'cm^3/(mol*s)'), + n = 5.05, + Ea = (874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.64e+15, 'cm^3/(mol*s)'), + n = -0.8, + Ea = (12728, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000487, 'cm^3/(mol*s)'), + n = 4.32, + Ea = (4020, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 658, + label = "C3H6 + OH <=> SC3H5OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.47e+06, 'cm^3/(mol*s)'), + n = 1.53, + Ea = (4288, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 1.34, + Ea = (4576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.76e+06, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (4589, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.14e+06, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (4594, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(313000, 'cm^3/(mol*s)'), n=1.69, Ea=(4603, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(139000, 'cm^3/(mol*s)'), n=1.8, Ea=(4603, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(103, 'cm^3/(mol*s)'), n=2.83, Ea=(4530, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.034, 'cm^3/(mol*s)'), n=3.89, Ea=(4390, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.46e-06, 'cm^3/(mol*s)'), + n = 5.03, + Ea = (4132, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 659, + label = "C3H6 + OH <=> CH3CHO + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(693000, 'cm^3/(mol*s)'), n=1.49, Ea=(-536, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5940, 'cm^3/(mol*s)'), n=2.01, Ea=(-560, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.22, Ea=(-680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(107, 'cm^3/(mol*s)'), n=2.5, Ea=(-759, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.783, 'cm^3/(mol*s)'), n=3.1, Ea=(-919, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.307, 'cm^3/(mol*s)'), n=3.22, Ea=(-946, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.000316, 'cm^3/(mol*s)'), + n = 4.05, + Ea = (-1144, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.59e-06, 'cm^3/(mol*s)'), + n = 4.49, + Ea = (-680, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.45e-05, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (1141, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 660, + label = "C3H6 + OH <=> C3H6OH1-2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.3e+78, 'cm^3/(mol*s)'), + n = -20.7, + Ea = (32402, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.74e+77, 'cm^3/(mol*s)'), + n = -20, + Ea = (33874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+76, 'cm^3/(mol*s)'), + n = -19.58, + Ea = (32874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.68e+73, 'cm^3/(mol*s)'), + n = -18.79, + Ea = (31361, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+68, 'cm^3/(mol*s)'), + n = -17.01, + Ea = (27909, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.23e+66, 'cm^3/(mol*s)'), + n = -16.64, + Ea = (27162, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.95e+59, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (23079, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.58e+53, 'cm^3/(mol*s)'), + n = -12.23, + Ea = (22976, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.43e+48, 'cm^3/(mol*s)'), + n = -10.23, + Ea = (23772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.41e+59, 'cm^3/(mol*s)'), + n = -15.84, + Ea = (11594, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.28e+59, 'cm^3/(mol*s)'), + n = -15.51, + Ea = (12898, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+59, 'cm^3/(mol*s)'), + n = -15.34, + Ea = (12913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.65e+58, 'cm^3/(mol*s)'), + n = -14.93, + Ea = (12936, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.35e+56, 'cm^3/(mol*s)'), + n = -14.04, + Ea = (12945, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.98e+55, 'cm^3/(mol*s)'), + n = -13.85, + Ea = (12887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.55e+50, 'cm^3/(mol*s)'), + n = -12.04, + Ea = (11493, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.41e+41, 'cm^3/(mol*s)'), + n = -9.35, + Ea = (8921, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+32, 'cm^3/(mol*s)'), + n = -6.31, + Ea = (6088, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 661, + label = "C3H6 + OH <=> C3H6OH2-1", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.14e+59, 'cm^3/(mol*s)'), + n = -15.84, + Ea = (11594, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e+59, 'cm^3/(mol*s)'), + n = -15.51, + Ea = (12898, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+58, 'cm^3/(mol*s)'), + n = -15.34, + Ea = (12913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.83e+57, 'cm^3/(mol*s)'), + n = -14.93, + Ea = (12936, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+55, 'cm^3/(mol*s)'), + n = -14.04, + Ea = (12945, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.33e+55, 'cm^3/(mol*s)'), + n = -13.85, + Ea = (12887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.18e+49, 'cm^3/(mol*s)'), + n = -12.04, + Ea = (11493, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.14e+41, 'cm^3/(mol*s)'), + n = -9.35, + Ea = (8921, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.65e+31, 'cm^3/(mol*s)'), + n = -6.31, + Ea = (6088, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.68e+77, 'cm^3/(mol*s)'), + n = -20.7, + Ea = (32402, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.13e+76, 'cm^3/(mol*s)'), + n = -20, + Ea = (33874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.55e+75, 'cm^3/(mol*s)'), + n = -19.58, + Ea = (32874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.23e+73, 'cm^3/(mol*s)'), + n = -18.79, + Ea = (31361, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.45e+67, 'cm^3/(mol*s)'), + n = -17.01, + Ea = (27909, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+66, 'cm^3/(mol*s)'), + n = -16.64, + Ea = (27162, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+58, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (23079, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.53e+53, 'cm^3/(mol*s)'), + n = -12.23, + Ea = (22976, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.78e+47, 'cm^3/(mol*s)'), + n = -10.23, + Ea = (23772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 662, + label = "C3H6OH1-2 + O2 <=> HOC3H6O2", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.05e+114, 'cm^3/(mol*s)'), + n = -33.81, + Ea = (24741, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.13e+114, 'cm^3/(mol*s)'), + n = -33.44, + Ea = (26448, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.62e+110, 'cm^3/(mol*s)'), + n = -31.75, + Ea = (26612, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+101, 'cm^3/(mol*s)'), + n = -28.79, + Ea = (25197, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.36e+89, 'cm^3/(mol*s)'), + n = -24.76, + Ea = (22402, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.55e+81, 'cm^3/(mol*s)'), + n = -21.95, + Ea = (20197, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.51e+75, 'cm^3/(mol*s)'), + n = -20, + Ea = (18578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.16e+70, 'cm^3/(mol*s)'), + n = -18.48, + Ea = (17287, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 663, + label = "C3H6OH1-2 + O2 <=> C3H5OH + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.21e+26, 'cm^3/(mol*s)'), + n = -5.09, + Ea = (5755, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.41e+31, 'cm^3/(mol*s)'), + n = -6.55, + Ea = (8781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.08e+34, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (11702, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.67e+34, 'cm^3/(mol*s)'), + n = -7.27, + Ea = (13418, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.82e+28, 'cm^3/(mol*s)'), + n = -5.41, + Ea = (13318, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+22, 'cm^3/(mol*s)'), + n = -3.52, + Ea = (12314, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.82e+17, 'cm^3/(mol*s)'), + n = -1.99, + Ea = (11286, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.93e+13, 'cm^3/(mol*s)'), + n = -0.71, + Ea = (10340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.45e+21, 'cm^3/(mol*s)'), + n = -4.19, + Ea = (6837, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+30, 'cm^3/(mol*s)'), + n = -6.75, + Ea = (11554, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.11e+39, 'cm^3/(mol*s)'), + n = -9.56, + Ea = (17834, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.16e+42, 'cm^3/(mol*s)'), + n = -10.17, + Ea = (22412, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.07e+32, 'cm^3/(mol*s)'), + n = -6.94, + Ea = (22738, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.88e+20, 'cm^3/(mol*s)'), + n = -3.14, + Ea = (20677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.32e+10, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (18552, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(122, 'cm^3/(mol*s)'), n=2.57, Ea=(16623, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 664, + label = "C3H6OH1-2 + O2 <=> SC3H5OH + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.26e+25, 'cm^3/(mol*s)'), + n = -4.69, + Ea = (5755, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.44e+30, 'cm^3/(mol*s)'), + n = -6.15, + Ea = (8785, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.78e+33, 'cm^3/(mol*s)'), + n = -7.11, + Ea = (11695, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+33, 'cm^3/(mol*s)'), + n = -6.84, + Ea = (13395, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.12e+27, 'cm^3/(mol*s)'), + n = -4.96, + Ea = (13277, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.78e+21, 'cm^3/(mol*s)'), + n = -3.07, + Ea = (12265, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.97e+16, 'cm^3/(mol*s)'), + n = -1.53, + Ea = (11234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.32e+12, 'cm^3/(mol*s)'), + n = -0.25, + Ea = (10285, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.22e+23, 'cm^3/(mol*s)'), + n = -4.69, + Ea = (5341, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+28, 'cm^3/(mol*s)'), + n = -6.18, + Ea = (8461, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.71e+32, 'cm^3/(mol*s)'), + n = -7.16, + Ea = (11410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.53e+32, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (13378, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.55e+29, 'cm^3/(mol*s)'), + n = -6.14, + Ea = (15100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.72e+26, 'cm^3/(mol*s)'), + n = -4.97, + Ea = (15849, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.46e+21, 'cm^3/(mol*s)'), + n = -3.51, + Ea = (15644, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.06e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (14979, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 665, + label = "C3H6OH1-2 + O2 <=> TQC3H6OI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.36e+104, 'cm^3/(mol*s)'), + n = -33.74, + Ea = (22390, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.96e+103, 'cm^3/(mol*s)'), + n = -33.01, + Ea = (22966, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.99e+96, 'cm^3/(mol*s)'), + n = -30.48, + Ea = (20584, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+88, 'cm^3/(mol*s)'), + n = -27.47, + Ea = (16629, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.13e+96, 'cm^3/(mol*s)'), + n = -29.62, + Ea = (20346, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+105, 'cm^3/(mol*s)'), + n = -32.04, + Ea = (24971, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.64e+109, 'cm^3/(mol*s)'), + n = -33.12, + Ea = (27657, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.06e+111, 'cm^3/(mol*s)'), + n = -33.48, + Ea = (29197, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 666, + label = "C3H6OH1-2 + O2 <=> CH3CHO + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.03e+37, 'cm^3/(mol*s)'), + n = -8.35, + Ea = (6940, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+42, 'cm^3/(mol*s)'), + n = -9.64, + Ea = (9965, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.22e+43, 'cm^3/(mol*s)'), + n = -10.12, + Ea = (12427, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.14e+42, 'cm^3/(mol*s)'), + n = -9.42, + Ea = (13806, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+38, 'cm^3/(mol*s)'), + n = -8.13, + Ea = (15131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.61e+34, 'cm^3/(mol*s)'), + n = -6.8, + Ea = (15691, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7e+29, 'cm^3/(mol*s)'), + n = -5.41, + Ea = (15552, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.74e+25, 'cm^3/(mol*s)'), + n = -4.06, + Ea = (15118, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 667, + label = "C3H6OH1-2 + O2 <=> QC3H5OHP", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.18e+118, 'cm^3/(mol*s)'), + n = -37.6, + Ea = (26229, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.91e+131, 'cm^3/(mol*s)'), + n = -40.73, + Ea = (34079, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.81e+138, 'cm^3/(mol*s)'), + n = -42.17, + Ea = (40750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.05e+134, 'cm^3/(mol*s)'), + n = -40.19, + Ea = (43580, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.07e+117, 'cm^3/(mol*s)'), + n = -34.26, + Ea = (41516, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.71e+101, 'cm^3/(mol*s)'), + n = -29.04, + Ea = (38094, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.25e+89, 'cm^3/(mol*s)'), + n = -25.15, + Ea = (35203, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.98e+79, 'cm^3/(mol*s)'), + n = -22.09, + Ea = (32802, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 668, + label = "C3H6OH1-2 + O2 <=> CY(COC)COH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.11e+18, 'cm^3/(mol*s)'), + n = -2.87, + Ea = (6870, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.02e+27, 'cm^3/(mol*s)'), + n = -5.54, + Ea = (11842, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.36e+37, 'cm^3/(mol*s)'), + n = -8.29, + Ea = (18165, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.21e+39, 'cm^3/(mol*s)'), + n = -8.66, + Ea = (22517, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.53e+28, 'cm^3/(mol*s)'), + n = -5.13, + Ea = (22530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.72e+15, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (20283, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (106000, 'cm^3/(mol*s)'), + n = 2.06, + Ea = (18044, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00023, 'cm^3/(mol*s)'), + n = 4.73, + Ea = (16037, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 669, + label = "C3H6OH1-2 + O2 <=> TQC3H5OHI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.76e+53, 'cm^3/(mol*s)'), + n = -19.87, + Ea = (9019, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.68e+67, 'cm^3/(mol*s)'), + n = -23.92, + Ea = (11892, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.07e+91, 'cm^3/(mol*s)'), + n = -30.58, + Ea = (17347, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.84e+100, 'cm^3/(mol*s)'), + n = -32.4, + Ea = (20041, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.16e+115, 'cm^3/(mol*s)'), + n = -35.81, + Ea = (27656, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.87e+123, 'cm^3/(mol*s)'), + n = -37.83, + Ea = (33314, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.95e+124, 'cm^3/(mol*s)'), + n = -37.82, + Ea = (35683, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.58e+122, 'cm^3/(mol*s)'), + n = -36.86, + Ea = (36374, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 670, + label = "C3H6OH1-2 + O2 <=> CCY(COC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.42e+32, 'cm^3/(mol*s)'), + n = -6.95, + Ea = (6210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.19e+36, 'cm^3/(mol*s)'), + n = -8.24, + Ea = (9233, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.77e+38, 'cm^3/(mol*s)'), + n = -8.76, + Ea = (11715, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.86e+36, 'cm^3/(mol*s)'), + n = -7.95, + Ea = (12823, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.37e+32, 'cm^3/(mol*s)'), + n = -6.51, + Ea = (13646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.15e+29, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (14541, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+26, 'cm^3/(mol*s)'), + n = -4.51, + Ea = (14778, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.31e+22, 'cm^3/(mol*s)'), + n = -3.37, + Ea = (14606, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 671, + label = "HOC3H6O2 <=> C3H5OH + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.73e+65, 's^-1'), n=-18.5, Ea=(42975, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.04e+64, 's^-1'), n=-17.25, Ea=(44419, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.9e+59, 's^-1'), n=-15.59, Ea=(44504, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.35e+53, 's^-1'), n=-13.49, Ea=(43566, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.13e+44, 's^-1'), n=-10.39, Ea=(41279, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.57e+38, 's^-1'), n=-8.49, Ea=(39745, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.32e+34, 's^-1'), n=-7.23, Ea=(38675, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.46e+31, 's^-1'), n=-6.28, Ea=(37849, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(5.27e+64, 's^-1'), n=-18, Ea=(42872, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.82e+62, 's^-1'), n=-16.74, Ea=(44284, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.42e+58, 's^-1'), n=-15.07, Ea=(44348, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.05e+52, 's^-1'), n=-12.97, Ea=(43402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+43, 's^-1'), n=-9.88, Ea=(41120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.28e+37, 's^-1'), n=-7.99, Ea=(39593, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.35e+33, 's^-1'), n=-6.74, Ea=(38527, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.13e+30, 's^-1'), n=-5.79, Ea=(37706, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 672, + label = "HOC3H6O2 <=> TQC3H6OI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(3.78e+50, 's^-1'), n=-12.91, Ea=(31539, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.42e+45, 's^-1'), n=-10.94, Ea=(30864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+40, 's^-1'), n=-9.21, Ea=(29932, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.12e+35, 's^-1'), n=-7.64, Ea=(28864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.73e+29, 's^-1'), n=-5.67, Ea=(27243, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.88e+25, 's^-1'), n=-4.54, Ea=(26272, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+23, 's^-1'), n=-3.8, Ea=(25622, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.08e+21, 's^-1'), n=-3.25, Ea=(25131, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 673, + label = "HOC3H6O2 <=> QC3H5OHP", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.16e+62, 's^-1'), n=-18.02, Ea=(45297, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.56e+62, 's^-1'), n=-17.1, Ea=(47393, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.25e+59, 's^-1'), n=-15.61, Ea=(47984, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+53, 's^-1'), n=-13.49, Ea=(47281, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.91e+43, 's^-1'), n=-10.15, Ea=(44926, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.68e+36, 's^-1'), n=-8.05, Ea=(43267, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.49e+32, 's^-1'), n=-6.64, Ea=(42089, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.77e+29, 's^-1'), n=-5.57, Ea=(41173, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 674, + label = "HOC3H6O2 <=> TQC3H5OHI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.57e+58, 's^-1'), n=-15.99, Ea=(38293, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.27e+54, 's^-1'), n=-14.25, Ea=(38593, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.3e+49, 's^-1'), n=-12.44, Ea=(38031, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+44, 's^-1'), n=-10.51, Ea=(36905, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+36, 's^-1'), n=-7.9, Ea=(34865, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.1e+31, 's^-1'), n=-6.36, Ea=(33581, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+28, 's^-1'), n=-5.35, Ea=(32704, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.34e+26, 's^-1'), n=-4.59, Ea=(32035, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 675, + label = "TQC3H6OI <=> CH3CHO + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(8.09e+38, 's^-1'), n=-9.91, Ea=(19096, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.09e+39, 's^-1'), n=-9.93, Ea=(19135, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.89e+41, 's^-1'), n=-10.02, Ea=(19407, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.47e+23, 's^-1'), n=-4.1, Ea=(14658, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.95e+33, 's^-1'), n=-6.75, Ea=(18685, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.24e+36, 's^-1'), n=-7.56, Ea=(20307, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.83e+36, 's^-1'), n=-7.54, Ea=(20747, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.63e+35, 's^-1'), n=-7.17, Ea=(20641, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 676, + label = "QC3H5OHP <=> C3H5OH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(3.29e+57, 's^-1'), n=-15.64, Ea=(28576, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.65e+58, 's^-1'), n=-15.75, Ea=(29927, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.19e+50, 's^-1'), n=-12.66, Ea=(28547, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.67e+49, 's^-1'), n=-12.05, Ea=(29204, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.08e+40, 's^-1'), n=-9.26, Ea=(27188, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.32e+30, 's^-1'), n=-5.82, Ea=(24071, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+30, 's^-1'), n=-5.8, Ea=(24053, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+30, 's^-1'), n=-5.8, Ea=(24050, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 677, + label = "QC3H5OHP <=> CY(COC)COH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.11e+51, 's^-1'), n=-12.97, Ea=(28497, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.58e+51, 's^-1'), n=-12.87, Ea=(29529, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.03e+44, 's^-1'), n=-10.28, Ea=(28326, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.42e+44, 's^-1'), n=-9.98, Ea=(28986, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.69e+37, 's^-1'), n=-7.93, Ea=(27491, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.9e+29, 's^-1'), n=-5.3, Ea=(25095, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.27e+29, 's^-1'), n=-5.29, Ea=(25081, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.15e+29, 's^-1'), n=-5.28, Ea=(25078, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 678, + label = "TQC3H5OHI <=> CCY(COC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.1e+31, 's^-1'), n=-7.21, Ea=(14640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+32, 's^-1'), n=-7.24, Ea=(14716, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.34e+33, 's^-1'), n=-7.35, Ea=(15127, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.86e+23, 's^-1'), n=-3.68, Ea=(12864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.88e+31, 's^-1'), n=-6.23, Ea=(16040, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.25e+34, 's^-1'), n=-6.78, Ea=(17056, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.73e+33, 's^-1'), n=-6.67, Ea=(17176, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+33, 's^-1'), n=-6.45, Ea=(17170, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 679, + label = "TQC3H5OHI <=> SC3H5OH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(6.01e+27, 's^-1'), n=-7.27, Ea=(14658, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.78e+28, 's^-1'), n=-7.3, Ea=(14733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.27e+30, 's^-1'), n=-7.48, Ea=(15191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.81e+17, 's^-1'), n=-2.82, Ea=(12336, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.92e+26, 's^-1'), n=-5.22, Ea=(16146, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.61e+27, 's^-1'), n=-5.49, Ea=(17483, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.91e+26, 's^-1'), n=-4.86, Ea=(17429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.94e+24, 's^-1'), n=-4.18, Ea=(17285, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 680, + label = "C3H6OH2-1 + O2 <=> IQJC3H6OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.34e+111, 'cm^3/(mol*s)'), + n = -32.67, + Ea = (25143, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.84e+107, 'cm^3/(mol*s)'), + n = -31.05, + Ea = (25460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+100, 'cm^3/(mol*s)'), + n = -28.42, + Ea = (24474, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.55e+89, 'cm^3/(mol*s)'), + n = -24.78, + Ea = (22176, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.14e+76, 'cm^3/(mol*s)'), + n = -20.31, + Ea = (18721, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.25e+66, 'cm^3/(mol*s)'), + n = -17.35, + Ea = (16238, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+60, 'cm^3/(mol*s)'), + n = -15.36, + Ea = (14499, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+56, 'cm^3/(mol*s)'), + n = -13.86, + Ea = (13159, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 681, + label = "C3H6OH2-1 + O2 <=> CHOCOHCH3 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.59e+15, 'cm^3/(mol*s)'), + n = -1.63, + Ea = (8947, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.07e+20, 'cm^3/(mol*s)'), + n = -3.24, + Ea = (11938, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5e+25, 'cm^3/(mol*s)'), + n = -4.66, + Ea = (15251, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.18e+26, 'cm^3/(mol*s)'), + n = -4.79, + Ea = (17388, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+20, 'cm^3/(mol*s)'), + n = -2.95, + Ea = (17297, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.91, + Ea = (16099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.91e+08, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (14913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(30300, 'cm^3/(mol*s)'), n=2.08, Ea=(13854, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 682, + label = "C3H6OH2-1 + O2 <=> IQC3H6OT", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.12e+102, 'cm^3/(mol*s)'), + n = -32.4, + Ea = (23496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.23e+95, 'cm^3/(mol*s)'), + n = -30.04, + Ea = (22067, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.45e+83, 'cm^3/(mol*s)'), + n = -26.08, + Ea = (17114, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.16e+82, 'cm^3/(mol*s)'), + n = -25.61, + Ea = (16198, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+97, 'cm^3/(mol*s)'), + n = -29.54, + Ea = (22648, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.25e+103, 'cm^3/(mol*s)'), + n = -31.42, + Ea = (26487, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.48e+106, 'cm^3/(mol*s)'), + n = -32.06, + Ea = (28397, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.39e+107, 'cm^3/(mol*s)'), + n = -32.2, + Ea = (29446, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 683, + label = "C3H6OH2-1 + O2 <=> CH3CHO + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.39e+48, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (11603, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.82e+50, 'cm^3/(mol*s)'), + n = -12.49, + Ea = (14143, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.43e+49, 'cm^3/(mol*s)'), + n = -11.94, + Ea = (15561, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e+45, 'cm^3/(mol*s)'), + n = -10.56, + Ea = (16415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.98e+39, 'cm^3/(mol*s)'), + n = -8.68, + Ea = (17473, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.99e+33, 'cm^3/(mol*s)'), + n = -6.83, + Ea = (17502, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.02e+29, 'cm^3/(mol*s)'), + n = -5.28, + Ea = (17165, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.18e+24, 'cm^3/(mol*s)'), + n = -3.99, + Ea = (16747, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 684, + label = "C3H6OH2-1 + O2 <=> CH3 + HO2CH2CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.91e+40, 'cm^3/(mol*s)'), + n = -9.23, + Ea = (10830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.66e+43, 'cm^3/(mol*s)'), + n = -10.2, + Ea = (13698, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.34e+44, 'cm^3/(mol*s)'), + n = -10.13, + Ea = (15661, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.57e+41, 'cm^3/(mol*s)'), + n = -9.18, + Ea = (17047, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.82e+36, 'cm^3/(mol*s)'), + n = -7.46, + Ea = (18330, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.82e+29, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (18205, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.74e+24, 'cm^3/(mol*s)'), + n = -3.65, + Ea = (17600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.16e+19, 'cm^3/(mol*s)'), + n = -2.12, + Ea = (16925, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 685, + label = "C3H6OH2-1 + O2 <=> IQC3H5OHPJ", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.03e+115, 'cm^3/(mol*s)'), + n = -35.13, + Ea = (25407, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+129, 'cm^3/(mol*s)'), + n = -38.89, + Ea = (32891, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.15e+135, 'cm^3/(mol*s)'), + n = -40.38, + Ea = (38573, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.27e+129, 'cm^3/(mol*s)'), + n = -38.13, + Ea = (39933, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+112, 'cm^3/(mol*s)'), + n = -32.49, + Ea = (37045, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.72e+97, 'cm^3/(mol*s)'), + n = -27.79, + Ea = (33612, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.17e+86, 'cm^3/(mol*s)'), + n = -24.26, + Ea = (30799, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+77, 'cm^3/(mol*s)'), + n = -21.41, + Ea = (28440, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 686, + label = "C3H6OH2-1 + O2 <=> C2H3OH + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.1e+24, 'cm^3/(mol*s)'), + n = -4.31, + Ea = (13009, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.91e+33, 'cm^3/(mol*s)'), + n = -6.97, + Ea = (17935, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.74e+41, 'cm^3/(mol*s)'), + n = -9.03, + Ea = (23613, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.26e+36, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (25633, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.15e+17, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (22782, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.35, 'cm^3/(mol*s)'), n=3.71, Ea=(19114, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.59e-12, 'cm^3/(mol*s)'), + n = 7.46, + Ea = (16156, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.27e-21, 'cm^3/(mol*s)'), + n = 10.41, + Ea = (13733, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 687, + label = "C3H6OH2-1 + O2 <=> CY(CCOC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.06e+33, 'cm^3/(mol*s)'), + n = -7.24, + Ea = (11476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.56e+42, 'cm^3/(mol*s)'), + n = -9.92, + Ea = (17197, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.24e+46, 'cm^3/(mol*s)'), + n = -10.95, + Ea = (22090, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.48e+38, 'cm^3/(mol*s)'), + n = -8.22, + Ea = (23019, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.01e+18, 'cm^3/(mol*s)'), + n = -1.77, + Ea = (19496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(11.6, 'cm^3/(mol*s)'), n=3.44, Ea=(15637, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.85e-12, 'cm^3/(mol*s)'), + n = 7.23, + Ea = (12599, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.64e-22, 'cm^3/(mol*s)'), + n = 10.21, + Ea = (10126, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 688, + label = "IQJC3H6OH <=> CHOCOHCH3 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(3.58e+71, 's^-1'), n=-20.62, Ea=(52656, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.67e+71, 's^-1'), n=-20.08, Ea=(54935, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.39e+67, 's^-1'), n=-18.18, Ea=(55330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.26e+58, 's^-1'), n=-15.09, Ea=(54016, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.57e+46, 's^-1'), n=-11.01, Ea=(51172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.31e+38, 's^-1'), n=-8.38, Ea=(49054, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.12e+33, 's^-1'), n=-6.66, Ea=(47587, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.72e+29, 's^-1'), n=-5.41, Ea=(46486, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 689, + label = "IQJC3H6OH <=> IQC3H6OT", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.04e+45, 's^-1'), n=-11.2, Ea=(31755, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+40, 's^-1'), n=-9.62, Ea=(30945, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.85e+35, 's^-1'), n=-8.01, Ea=(29850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.62e+30, 's^-1'), n=-6.28, Ea=(28498, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.37e+24, 's^-1'), n=-4.37, Ea=(26873, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.75e+20, 's^-1'), n=-3.23, Ea=(25861, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.61e+18, 's^-1'), n=-2.52, Ea=(25208, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+17, 's^-1'), n=-2.01, Ea=(24740, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 690, + label = "IQJC3H6OH <=> IQC3H5OHPJ", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.36e+50, 's^-1'), n=-12.93, Ea=(36743, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+45, 's^-1'), n=-11.27, Ea=(36143, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.13e+40, 's^-1'), n=-9.41, Ea=(34990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.93e+33, 's^-1'), n=-7.33, Ea=(33438, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.24e+26, 's^-1'), n=-5, Ea=(31502, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+22, 's^-1'), n=-3.61, Ea=(30275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.43e+19, 's^-1'), n=-2.72, Ea=(29477, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.69e+17, 's^-1'), n=-2.09, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 691, + label = "IQC3H6OT <=> CH3CHO + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.82e+39, 's^-1'), n=-9.95, Ea=(20737, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e+41, 's^-1'), n=-9.97, Ea=(20814, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+42, 's^-1'), n=-10.07, Ea=(21229, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.63e+32, 's^-1'), n=-6.47, Ea=(19139, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.32e+40, 's^-1'), n=-8.68, Ea=(22120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.04e+41, 's^-1'), n=-9.03, Ea=(23000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.07e+40, 's^-1'), n=-8.77, Ea=(23008, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.7e+39, 's^-1'), n=-8.38, Ea=(22782, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 692, + label = "IQC3H6OT <=> CH3 + HO2CH2CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(2.04e+37, 's^-1'), n=-9.27, Ea=(20741, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.54e+38, 's^-1'), n=-9.29, Ea=(20821, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.13e+39, 's^-1'), n=-9.42, Ea=(21267, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.95e+28, 's^-1'), n=-5.34, Ea=(18891, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.31e+36, 's^-1'), n=-7.46, Ea=(22106, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.19e+37, 's^-1'), n=-7.68, Ea=(23084, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.39e+36, 's^-1'), n=-7.22, Ea=(23018, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.67e+34, 's^-1'), n=-6.63, Ea=(22672, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 693, + label = "IQC3H5OHPJ <=> C2H3OH + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(4.25e+16, 's^-1'), n=-3.66, Ea=(19364, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.98e+33, 's^-1'), n=-8.01, Ea=(27106, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.46e+38, 's^-1'), n=-8.83, Ea=(31412, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.07e+28, 's^-1'), n=-5.46, Ea=(29633, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.01e+13, 's^-1'), n=-0.43, Ea=(25278, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.43e+13, 's^-1'), n=-0.38, Ea=(25238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+13, 's^-1'), n=-0.38, Ea=(25234, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+13, 's^-1'), n=-0.37, Ea=(25233, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 694, + label = "IQC3H5OHPJ <=> CY(CCOC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.12e+25, 's^-1'), n=-5.59, Ea=(19349, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+32, 's^-1'), n=-7.6, Ea=(23093, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.22e+34, 's^-1'), n=-7.65, Ea=(25130, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+27, 's^-1'), n=-5.28, Ea=(23663, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.24e+17, 's^-1'), n=-2.04, Ea=(20810, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.82e+17, 's^-1'), n=-2.01, Ea=(20786, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.78e+17, 's^-1'), n=-2.01, Ea=(20783, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.77e+17, 's^-1'), n=-2.01, Ea=(20782, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 695, + label = "IQC3H5OHPJ <=> AC3H5OOH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(6.07e+13, 's^-1'), n=-4.21, Ea=(22478, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.74e+39, 's^-1'), n=-10.89, Ea=(33616, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+49, 's^-1'), n=-12.65, Ea=(40359, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.32e+37, 's^-1'), n=-8.42, Ea=(38539, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.34e+16, 's^-1'), n=-1.56, Ea=(32712, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+16, 's^-1'), n=-1.49, Ea=(32656, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+16, 's^-1'), n=-1.48, Ea=(32651, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+16, 's^-1'), n=-1.48, Ea=(32649, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 696, + label = "IQC4H7OHT <=> CH2COHCH2OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.95e+10, 's^-1'), n=0.83, Ea=(27900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 697, + label = "IQC4H8OT <=> CH3COCH3 + CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.64e+09, 's^-1'), n=1.3, Ea=(23700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 698, + label = "IQC4H8OT <=> CH3 + C3KET21", + degeneracy = 1, + kinetics = Arrhenius(A=(4.95e+10, 's^-1'), n=0.83, Ea=(27900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 699, + label = "CY(COC)COH + OH => C2H2OH + CH2O + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1260, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (-2660.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 700, + label = "CY(COC)COH + HO2 => C2H2OH + CH2O + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e-05, 'cm^3/(mol*s)'), + n = 5.26, + Ea = (8267.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 701, + label = "CY(COC)COH + OH => C2H3CHO + OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(566, 'cm^3/(mol*s)'), n=2.93, Ea=(-4039.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 702, + label = "CY(COC)COH + OH => CH2CO + CH2OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2260, 'cm^3/(mol*s)'), n=2.73, Ea=(-4688, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 703, + label = "CCY(COC)OH + OH => CH3CHCO + OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2260, 'cm^3/(mol*s)'), n=2.73, Ea=(-4688, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 704, + label = "CY(CCOC)OH + OH => CH2O + C2H2OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(566, 'cm^3/(mol*s)'), n=2.93, Ea=(-4039.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 705, +# label = "CY(CCOC)OH + OH => CH2O + CH2CO + H + H2O", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(2260, 'cm^3/(mol*s)'), n=2.73, Ea=(-4688, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 706, + label = "CY(COC)COH + HO2 => C2H3CHO + OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (0.181, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (9056.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 707, + label = "CY(COC)COH + HO2 => CH2CO + CH2OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.46, Ea=(9732.33, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 708, + label = "CCY(COC)OH + HO2 => CH3CHCO + OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.46, Ea=(9732.33, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 709, + label = "CY(CCOC)OH + HO2 => CH2O + C2H2OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (0.181, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (9056.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 710, +# label = "CY(CCOC)OH + HO2 => CH2O + CH2CO + H + H2O2", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.46, Ea=(9732.33, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 711, + label = "CHOCOHCH3 + OH => CH3CHCO + OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (61329.9, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (-4586.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 712, + label = "TQC3H5OHI + O2 <=> TQC3H5OHIO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.05e+12, 'cm^3/(mol*s)'), + n = -0.1, + Ea = (-695.45, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 713, + label = "TQC3H5OHIO2 <=> TQC3H5OHIQ-I", + degeneracy = 1, + kinetics = Arrhenius(A=(2.56e+12, 's^-1'), n=-0.13, Ea=(34360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 714, + label = "TQC3H5OHIQ-I <=> HO2CHO + CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(581900, 's^-1'), n=2.4, Ea=(22790, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 715, + label = "TQC3H5OHIQ-I <=> C3KET12 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.829e+10, 's^-1'), n=0.79, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 716, + label = "C3KET12 => CH3CHO + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9.5e+15, 's^-1'), n=0, Ea=(42540, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 717, + label = "TQC3H5OHIO2 <=> TQC3H5OHIQ-P", + degeneracy = 1, + kinetics = Arrhenius(A=(5.69e+08, 's^-1'), n=0.78, Ea=(21850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 718, + label = "TQC3H5OHIQ-P <=> C2H3COHOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.83e+10, 's^-1'), n=0.79, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 719, + label = "TQC3H5OHIQ-P <=> C2H3OOH + HOCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.38e+11, 's^-1'), n=0.07, Ea=(24800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 720, + label = "TQC3H5OHIQ-P <=> COHOOHCY(COC) + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.28e+08, 's^-1'), n=1.29, Ea=(9890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 721, + label = "TQC3H5OHIQ-P <=> OHCY(COCC)OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.58e+15, 's^-1'), n=-1.08, Ea=(18440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 722, + label = "C2H3COHOOH => HOCHO + C2H3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 723, + label = "C2H3OOH => CH2CO + H + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 724, + label = "COHOOHCY(COC) => HOCHO + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 725, + label = "OHCY(COCC)OOH => HOCHO + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 726, + label = "TQC3H5OHIO2 <=> TQC3H5OHTO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.956e+09, 's^-1'), n=0.04, Ea=(16350, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 727, + label = "TQC3H5OHTO2 <=> OHCOCOOHCH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 's^-1'), n=0.35, Ea=(15700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 728, +# label = "OHCOCOOHCH3 => CO + CH3CHO + OH + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 729, + label = "IQC3H5OHPJ + O2 <=> IQC3H5OHPJO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.35626e+11, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (-1072.98, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 730, + label = "IQC3H5OHPJO2 <=> IQC3H5OTQ-I", + degeneracy = 1, + kinetics = Arrhenius(A=(4.13e+07, 's^-1'), n=1, Ea=(21070, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 731, + label = "IQC3H5OTQ-I => OH + CH2O + HO2CH2CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.2e+10, 's^-1'), n=0.35, Ea=(15700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 732, + label = "HO2CH2CHO => OH + CH2O + HCO", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 733, + label = "IQC3H5OHPJO2 <=> IQC3H5OHQ-SJ", + degeneracy = 1, + kinetics = Arrhenius(A=(8.204e+10, 's^-1'), n=0.13, Ea=(19470, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 734, + label = "IQC3H5OHQ-SJ <=> CHOCOHCH2OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 's^-1'), n=0.35, Ea=(15700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 735, +# label = "CHOCOHCH2OOH => OH + CH2O + H + CHOCHO", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 736, + label = "CHOCHO + OH => HCO + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (61329.9, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (-4586.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 737, + label = "SC3H5OH + O2 => C2H3CHO + H + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(39100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 738, + label = "SC3H5OH + OH => C2H3CHO + H + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 739, + label = "SC3H5OH + H => C2H3CHO + H + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 740, + label = "SC3H5OH + O => C2H3CHO + H + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.75e+12, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 741, + label = "SC3H5OH + HO2 => C2H3CHO + H + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.6, Ea=(13900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 742, + label = "SC3H5OH + CH3 => C2H3CHO + H + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 743, + label = "SC3H5OH + CH3O2 => C2H3CHO + H + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.6, Ea=(13900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 744, + label = "SC3H5OH + CH3O => C2H3CHO + H + CH3OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 745, + label = "SC3H5OH + HO2 <=> C2H5CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(149000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 746, + label = "SC3H5OH + HOCHO <=> C2H5CHO + HOCHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0281, 'cm^3/(mol*s)'), + n = 3.286, + Ea = (-4509, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 747, + label = "SC3H5OH <=> C2H5CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.59e+11, 's^-1'), n=0.318, Ea=(55900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 749, + label = "HOC3H6O2 => CH3CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.25e+10, 's^-1'), n=0, Ea=(18900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 750, + label = "C2H2 + CH3 <=> C3H5-A", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 2, 5, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.2e+53, 'cm^3/(mol*s)'), + n = -13.32, + Ea = (33200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.68e+53, 'cm^3/(mol*s)'), + n = -12.82, + Ea = (35730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.64e+52, 'cm^3/(mol*s)'), + n = -12.46, + Ea = (36127, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+51, 'cm^3/(mol*s)'), + n = -11.89, + Ea = (36476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+49, 'cm^3/(mol*s)'), + n = -11.4, + Ea = (36700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+44, 'cm^3/(mol*s)'), + n = -9.63, + Ea = (37600, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 751, + label = "C3H5-A + CH3O2 <=> C3H5O + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.33e+12, 'cm^3/(mol*s)'), + n = -0.158, + Ea = (-1417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.66e+14, 'cm^3/(mol*s)'), + n = -0.642, + Ea = (-349.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.595e+17, 'cm^3/(mol*s)'), + n = -1.52, + Ea = (2379.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.78e+14, 'cm^3/(mol*s)'), + n = -0.684, + Ea = (3615.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5470, 'cm^3/(mol*s)'), n=2.74, Ea=(1144.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 752, + label = "C3H5-A + CH3O2 <=> AC4H7OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.91e+31, 'cm^3/(mol*s)'), + n = -7.23, + Ea = (1336.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.31e+42, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (5568.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+45, 'cm^3/(mol*s)'), + n = -10.6, + Ea = (7851.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+37, 'cm^3/(mol*s)'), + n = -7.92, + Ea = (6497.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+29, 'cm^3/(mol*s)'), + n = -5.28, + Ea = (4539.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 753, + label = "AC4H7OOH <=> C3H5O + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.49e+58, 's^-1'), n=-13.9, Ea=(54266.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+54, 's^-1'), n=-12.4, Ea=(54193.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+46, 's^-1'), n=-9.81, Ea=(52468.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+36, 's^-1'), n=-6.54, Ea=(49429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.56e+27, 's^-1'), n=-3.61, Ea=(46333.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 754, + label = "C3H5-A + H <=> C3H4-A + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1232, 'cm^3/(mol*s)'), n=3.035, Ea=(2582, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 755, + label = "C3H5-A + O <=> C2H3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 756, + label = "C3H5-A + OH => C2H3CHO + H + H", + degeneracy = 1, + reversible = False, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.3e+37, 'cm^3/(mol*s)'), + n = -6.71, + Ea = (29306, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+32, 'cm^3/(mol*s)'), + n = -5.16, + Ea = (30126, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+20, 'cm^3/(mol*s)'), + n = -1.56, + Ea = (26330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 757, + label = "C3H5-A + OH <=> C3H4-A + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 758, + label = "C3H5-A + CH3 <=> C3H4-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=-0.32, Ea=(-131, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 759, + label = "C3H5-A + C2H5 <=> C2H6 + C3H4-A", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 760, + label = "C3H5-A + C2H5 <=> C2H4 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 761, + label = "C3H5-A + C2H3 <=> C2H4 + C3H4-A", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 762, + label = "C3H5-A + O2 <=> C3H4-A + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.99e+15, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (22428, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.18e+21, 'cm^3/(mol*s)'), + n = -2.85, + Ea = (30755, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 763, + label = "C3H5-A + O2 <=> CH3CO + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.19e+15, 'cm^3/(mol*s)'), + n = -1.01, + Ea = (20128, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.14e+15, 'cm^3/(mol*s)'), + n = -1.21, + Ea = (21046, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 764, + label = "C3H5-A + O2 <=> C2H3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.82e+13, 'cm^3/(mol*s)'), + n = -0.41, + Ea = (22859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.47e+13, 'cm^3/(mol*s)'), + n = -0.45, + Ea = (23017, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 765, + label = "C3H5-A + HCO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 766, + label = "C3H5-A <=> C3H5-T", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 2, 5, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.9e+59, 's^-1'), n=-15.42, Ea=(75400, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.06e+56, 's^-1'), n=-14.08, Ea=(75868, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.8e+55, 's^-1'), n=-13.59, Ea=(75949, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.86e+53, 's^-1'), n=-12.81, Ea=(75883, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+51, 's^-1'), n=-12.12, Ea=(75700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+43, 's^-1'), n=-9.27, Ea=(74000, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 767, + label = "C3H5-A <=> C3H5-S", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+55, 's^-1'), n=-14.53, Ea=(73800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+51, 's^-1'), n=-13.02, Ea=(73300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e+48, 's^-1'), n=-11.73, Ea=(73700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.86e+44, 's^-1'), n=-9.84, Ea=(73400, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 768, + label = "C3H5-S + O2 <=> CH3CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+31, 'cm^3/(mol*s)'), + n = -5.944, + Ea = (5748.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 769, + label = "C3H5-S + O2 <=> CH3CHCHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.38e+18, 'cm^3/(mol*s)'), + n = -2.14, + Ea = (5142.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 770, + label = "C3H5-S + O2 <=> C2H3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+19, 'cm^3/(mol*s)'), + n = -2.14, + Ea = (5142.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 771, + label = "C3H5-S + H <=> C3H4-A + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.333e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 772, + label = "C3H5-S + CH3 <=> C3H4-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 773, + label = "C2H2 + CH3 <=> C3H5-T", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 2, 5, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.8e+20, 'cm^3/(mol*s)'), + n = -4.16, + Ea = (18000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.99e+22, 'cm^3/(mol*s)'), + n = -4.39, + Ea = (18850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6e+23, 'cm^3/(mol*s)'), n=-4.6, Ea=(19571, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.31e+25, 'cm^3/(mol*s)'), + n = -5.06, + Ea = (21150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+27, 'cm^3/(mol*s)'), + n = -5.55, + Ea = (22900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+36, 'cm^3/(mol*s)'), + n = -7.58, + Ea = (31300, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 774, + label = "C3H5-S + H <=> C3H4-P + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.34e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 775, + label = "C3H5-S + O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 776, + label = "C3H5-S + OH => C2H4 + HCO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 777, + label = "C3H5-S + HO2 => C2H4 + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 778, + label = "C3H5-S + HCO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 779, + label = "C3H5-S + CH3 <=> C3H4-P + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 780, + label = "C3H5-T <=> C3H5-S", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+44, 's^-1'), n=-12.16, Ea=(52200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+48, 's^-1'), n=-12.71, Ea=(53900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+52, 's^-1'), n=-13.37, Ea=(57200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+51, 's^-1'), n=-12.43, Ea=(59200, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 781, + label = "C3H4-A + H <=> C3H5-S", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+30, 'cm^3/(mol*s)'), + n = -6.52, + Ea = (15200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.4e+29, 'cm^3/(mol*s)'), + n = -6.09, + Ea = (16300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+31, 'cm^3/(mol*s)'), + n = -6.23, + Ea = (18700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+31, 'cm^3/(mol*s)'), + n = -5.88, + Ea = (21500, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 782, + label = "C3H4-A + C3H4-A <=> C3H5-A + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=0, Ea=(64746.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 783, + label = "C3H5-T + O2 <=> CH3COCH2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.86e+25, 'cm^3/(mol*s)'), + n = -3.751, + Ea = (11255.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 784, + label = "C3H5-T + O2 <=> CH3CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.55e+20, 'cm^3/(mol*s)'), + n = -2.608, + Ea = (1565.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 785, + label = "C3H5-T + O2 <=> C3H4-A + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.59e+10, 'cm^3/(mol*s)'), + n = -0.27, + Ea = (-413.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 786, + label = "C3H5-T + H <=> C3H4-P + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.34e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 787, + label = "C3H5-T + CH3 <=> C3H4-P + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 788, + label = "C3H5-T + O <=> CH3 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 789, + label = "C3H5-T + OH => CH3 + CH2CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 790, + label = "C3H5-T + HO2 => CH3 + CH2CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 791, + label = "C3H5-T + HCO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 792, + label = "C3H4-A + HO2 => CH2CO + CH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 793, + label = "C3H4-A + O <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+07, 'cm^3/(mol*s)'), n=1.8, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 794, + label = "C3H4-A + O <=> C2H2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.003, 'cm^3/(mol*s)'), n=4.61, Ea=(-4243, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 795, + label = "C3H4-A + CH3 <=> C3H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 796, + label = "C3H4-A + C3H5-A <=> C3H3 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 797, + label = "C3H4-A + C2H <=> C2H2 + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 798, + label = "C3H4-P + H <=> C3H5-A", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 2, 5, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+60, 'cm^3/(mol*s)'), + n = -14.56, + Ea = (28100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.91e+60, 'cm^3/(mol*s)'), + n = -14.37, + Ea = (31644, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.04e+60, 'cm^3/(mol*s)'), + n = -14.19, + Ea = (32642, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.02e+59, 'cm^3/(mol*s)'), + n = -13.89, + Ea = (33953, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+59, 'cm^3/(mol*s)'), + n = -13.61, + Ea = (34900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+55, 'cm^3/(mol*s)'), + n = -12.07, + Ea = (37500, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 799, + label = "C3H4-P + C3H3 <=> C3H4-A + C3H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.14e+06, 'cm^3/(mol*s)'), + n = 1.74, + Ea = (10450, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 800, + label = "C3H4-P + O <=> HCCO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(7.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(2250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 801, + label = "C3H4-P + O <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 802, + label = "C3H4-P + C2H <=> C2H2 + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 803, + label = "C3H4-P + CH3 <=> C3H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 804, + label = "C2H + CH3 <=> C3H4-P", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 805, + label = "C3H4-P + HO2 => C2H4 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 806, + label = "C3H4-P + O <=> C2H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(2010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 807, + label = "C3H4-P + O <=> C3H3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.65e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (8600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 808, + label = "C3H4-P + C2H3 <=> C3H3 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 809, + label = "C3H4-P + C3H5-A <=> C3H3 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 810, + label = "C3H3 + O <=> CH2O + C2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 811, + label = "C3H3 + HO2 => OH + CO + C2H3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 812, + label = "C3H3 + HCO <=> C3H4-A + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 813, + label = "C3H3 + HCO <=> C3H4-P + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 814, + label = "C2H5 + C2H <=> C3H3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 815, + label = "C3H4-A + HO2 => C2H4 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 816, + label = "C3H4-A + HO2 <=> C3H3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0358, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (9632.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 817, + label = "C3H4-A + CH3O2 <=> C3H3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.07161, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (9632.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 818, + label = "C3H4-P + HO2 <=> C3H3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0955, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (9632.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 819, + label = "C3H4-P + CH3O2 <=> C3H3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0955, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (9632.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 820, + label = "C3H4-A + OH <=> CH2CCH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.11e+12, 'cm^3/(mol*s)'), n=0, Ea=(-304, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 821, + label = "C3H4-A + OH <=> SC3H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.22e+12, 'cm^3/(mol*s)'), n=0, Ea=(-304, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 822, + label = "CH2CCH2OH <=> CH2O + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(9.24e+10, 's^-1'), n=0.87, Ea=(30460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 823, + label = "CH2CCH2OH <=> C2H3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.11e+11, 's^-1'), n=0.48, Ea=(36770, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 824, + label = "CH2CCH2OH <=> HCO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(9.24e+10, 's^-1'), n=0.87, Ea=(30460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 825, + label = "SC3H4OH <=> CH2CO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(9.24e+10, 's^-1'), n=0.87, Ea=(30460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 826, + label = "C3H4-A + H <=> C3H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6625, 'cm^3/(mol*s)'), n=3.095, Ea=(5522, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 827, + label = "C3H4-P + OH <=> C3H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.94e+06, 'cm^3/(mol*s)'), + n = 2.027, + Ea = (1059.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 828, + label = "C3H4-A + OH <=> C3H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (148200, 'cm^3/(mol*s)'), + n = 2.492, + Ea = (1807.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 829, + label = "C3H4-P + H <=> C3H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(35720, 'cm^3/(mol*s)'), n=2.825, Ea=(4821, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 830, + label = "C3H4-P + OH <=> PC3H4OH-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.93e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 831, + label = "C3H4-P + OH <=> SC3H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.36e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 832, + label = "PC3H4OH-2 <=> CH3CHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.56e+10, 's^-1'), n=0.88, Ea=(23238, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 833, + label = "CH3CHCHO <=> C2H3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.164e+12, 's^-1'), n=-0.02, Ea=(32410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 834, + label = "CH3CHCHO <=> CH3CHCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.328e+12, 's^-1'), n=-0.02, Ea=(32410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 835, + label = "C3H3 + H <=> C3H2 + H2", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(214000, 'cm^3/(mol*s)'), n=2.52, Ea=(7453, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 836, + label = "C3H3 + H <=> C3H2(S) + H2", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.0395, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.951e+09, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (13474, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.097e+10, 'cm^3/(mol*s)'), + n = 1.13, + Ea = (13929, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.311e+13, 'cm^3/(mol*s)'), + n = 0.195, + Ea = (17579, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 837, + label = "C3H3 + H <=> C3H2(S) + H2", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.0395, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.692e+09, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (5371, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.884e+13, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (9448, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+18, 'cm^3/(mol*s)'), + n = -1.23, + Ea = (15111, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 838, + label = "C3H3 + H <=> C3H2C + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0395, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.072e+07, 'cm^3/(mol*s)'), + n = 1.37, + Ea = (15557, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.349e+07, 'cm^3/(mol*s)'), + n = 1.34, + Ea = (15560, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.244e+09, 'cm^3/(mol*s)'), + n = 0.606, + Ea = (18356, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 839, + label = "C3H4-A <=> C3H4-P", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.762e+39, 's^-1'), n=-7.8, Ea=(78446, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.786e+48, 's^-1'), n=-10, Ea=(88685, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 840, + label = "CC3H4 <=> C3H4-P", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0395, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.512e+50, 's^-1'), n=-11.82, Ea=(50914, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.23e+37, 's^-1'), n=-7.51, Ea=(45551, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.66e+37, 's^-1'), n=-7.24, Ea=(48013, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 841, + label = "CC3H4 <=> C3H4-A", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0395, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(9.772e+43, 's^-1'), n=-9.97, Ea=(56007, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.512e+26, 's^-1'), n=-4.56, Ea=(43922, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.012e+35, 's^-1'), n=-6.87, Ea=(51298, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 842, + label = "C3H4-P <=> C3H3 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(6.48e+30, 's^-1'), n=-4.655, Ea=(93925.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.21e+25, 's^-1'), n=-2.787, Ea=(92376.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 843, + label = "C3H4-A <=> C3H3 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(1.32e+31, 's^-1'), n=-4.749, Ea=(92079.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.65e+25, 's^-1'), n=-2.95, Ea=(90624.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 844, + label = "C3H3 + H <=> CC3H4", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0395, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.913e+112, 'cm^3/(mol*s)'), + n = -28.26, + Ea = (83611, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.072e+21, 'cm^3/(mol*s)'), + n = -2.95, + Ea = (2687, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.236e+18, 'cm^3/(mol*s)'), + n = -2.05, + Ea = (2053, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 845, + label = "C3H2(S) <=> C3H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 846, + label = "C3H2(S) + O2 <=> CO2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 847, + label = "C3H2(S) + H <=> C3H2(S) + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 848, + label = "C3H2C + O2 <=> C2H2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 849, + label = "C3H4-A + H <=> C3H5-A", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.21e+61, 'cm^3/(mol*s)'), + n = -15.25, + Ea = (20076, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.24e+52, 'cm^3/(mol*s)'), + n = -12.02, + Ea = (17839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.67e+51, 'cm^3/(mol*s)'), + n = -11.45, + Ea = (21340, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.75e+48, 'cm^3/(mol*s)'), + n = -10.27, + Ea = (22511, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.23e+43, 'cm^3/(mol*s)'), + n = -8.61, + Ea = (22522, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+38, 'cm^3/(mol*s)'), + n = -8.67, + Ea = (8035, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.33e+36, 'cm^3/(mol*s)'), + n = -8.19, + Ea = (7462, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.32e+30, 'cm^3/(mol*s)'), + n = -5.78, + Ea = (6913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.29e+26, 'cm^3/(mol*s)'), + n = -4.32, + Ea = (6163, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.38e+21, 'cm^3/(mol*s)'), + n = -2.71, + Ea = (5187, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 850, + label = "C3H4-A + H <=> C3H4-P + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.49e+10, 'cm^3/(mol*s)'), + n = 0.89, + Ea = (2503, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.48e+13, 'cm^3/(mol*s)'), + n = 0.26, + Ea = (4103, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.48e+15, 'cm^3/(mol*s)'), + n = -0.33, + Ea = (6436, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.35e+25, 'cm^3/(mol*s)'), + n = -3.23, + Ea = (13165, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.02e+24, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (15552, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.79e+07, 'cm^3/(mol*s)'), + n = 1.98, + Ea = (4521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(46300, 'cm^3/(mol*s)'), n=2.62, Ea=(4466, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 851, + label = "C3H4-A + H <=> CH3 + C2H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.23e+08, 'cm^3/(mol*s)'), + n = 1.53, + Ea = (4737, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.72e+09, 'cm^3/(mol*s)'), + n = 1.2, + Ea = (6834, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.26e+20, 'cm^3/(mol*s)'), + n = -1.83, + Ea = (15003, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.68e+16, 'cm^3/(mol*s)'), + n = -0.6, + Ea = (14754, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.37e+17, 'cm^3/(mol*s)'), + n = -0.79, + Ea = (17603, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(12300, 'cm^3/(mol*s)'), n=2.68, Ea=(6335, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.31e+08, 'cm^3/(mol*s)'), + n = 1.14, + Ea = (8886, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.28e+06, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (9774, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 852, + label = "C3H4-A + H <=> C3H5-T", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.44e+102, 'cm^3/(mol*s)'), + n = -27.51, + Ea = (51768, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.55e+53, 'cm^3/(mol*s)'), + n = -13.1, + Ea = (14472, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+53, 'cm^3/(mol*s)'), + n = -12.59, + Ea = (16726, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.95e+51, 'cm^3/(mol*s)'), + n = -11.82, + Ea = (18286, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.21e+52, 'cm^3/(mol*s)'), + n = -11.64, + Ea = (22262, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+54, 'cm^3/(mol*s)'), + n = -14.29, + Ea = (10809, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.88e+44, 'cm^3/(mol*s)'), + n = -11.21, + Ea = (8212, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.81e+40, 'cm^3/(mol*s)'), + n = -9.42, + Ea = (7850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+35, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (7147, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.88e+29, 'cm^3/(mol*s)'), + n = -5.53, + Ea = (6581, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 853, + label = "C3H4-P + H <=> C3H5-T", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.85e+51, 'cm^3/(mol*s)'), + n = -13.04, + Ea = (12325, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.17e+52, 'cm^3/(mol*s)'), + n = -12.69, + Ea = (14226, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.87e+53, 'cm^3/(mol*s)'), + n = -12.51, + Ea = (16853, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.51e+51, 'cm^3/(mol*s)'), + n = -11.74, + Ea = (18331, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.51e+52, 'cm^3/(mol*s)'), + n = -11.58, + Ea = (22207, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.97e+46, 'cm^3/(mol*s)'), + n = -11.91, + Ea = (7456, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.59e+45, 'cm^3/(mol*s)'), + n = -11.23, + Ea = (8046, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.93e+39, 'cm^3/(mol*s)'), + n = -9.11, + Ea = (7458, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+34, 'cm^3/(mol*s)'), + n = -7.29, + Ea = (6722, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.65e+29, 'cm^3/(mol*s)'), + n = -5.39, + Ea = (6150, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 854, + label = "C3H4-P + H <=> C3H5-S", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.38e+49, 'cm^3/(mol*s)'), + n = -12.75, + Ea = (14072, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.37e+51, 'cm^3/(mol*s)'), + n = -12.55, + Ea = (15428, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.88e+50, 'cm^3/(mol*s)'), + n = -11.9, + Ea = (16915, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.17e+49, 'cm^3/(mol*s)'), + n = -11.1, + Ea = (18746, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.49e+38, 'cm^3/(mol*s)'), + n = -10.11, + Ea = (7458, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.98e+43, 'cm^3/(mol*s)'), + n = -11.43, + Ea = (8736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.75e+39, 'cm^3/(mol*s)'), + n = -9.51, + Ea = (8772, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.33e+40, 'cm^3/(mol*s)'), + n = -9.6, + Ea = (9401, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.44e+34, 'cm^3/(mol*s)'), + n = -7.36, + Ea = (8558, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 855, + label = "C3H4-P + H <=> CH3 + C2H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.44e+10, 'cm^3/(mol*s)'), + n = 1.04, + Ea = (3980, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.89e+10, 'cm^3/(mol*s)'), + n = 0.989, + Ea = (4114, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.46e+12, 'cm^3/(mol*s)'), + n = 0.442, + Ea = (5463, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.72e+14, 'cm^3/(mol*s)'), + n = -0.01, + Ea = (7134, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+15, 'cm^3/(mol*s)'), + n = -0.29, + Ea = (8306, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 856, + label = "CH3 + C2H2 <=> C3H5-S", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.039, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.78e+42, 'cm^3/(mol*s)'), + n = -10.4, + Ea = (13647, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.52e+44, 'cm^3/(mol*s)'), + n = -10.73, + Ea = (15256, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.19e+44, 'cm^3/(mol*s)'), + n = -10.19, + Ea = (18728, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+43, 'cm^3/(mol*s)'), + n = -9.74, + Ea = (20561, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+42, 'cm^3/(mol*s)'), + n = -8.91, + Ea = (22235, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.49e+35, 'cm^3/(mol*s)'), + n = -8.43, + Ea = (12356, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.04e+32, 'cm^3/(mol*s)'), + n = -7.01, + Ea = (12357, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.69e+27, 'cm^3/(mol*s)'), + n = -5.07, + Ea = (11690, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 857, + label = "C3H4-A + O2 <=> C3H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(41320, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 858, + label = "C3H4-P + O2 <=> C3H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(42630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 859, + label = "C3H3 + OH <=> C3H2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 860, + label = "C3H3 + OH <=> CH2O + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 861, + label = "C3H3 + OH <=> C2H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 862, + label = "C3H3 + OH <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 863, + label = "C3H3 + O2 <=> CH2CO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=1.7, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 864, + label = "C3H3 + HO2 <=> C3H3O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = -0.158, + Ea = (-1417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.98e+14, 'cm^3/(mol*s)'), + n = -0.642, + Ea = (-349.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.77e+17, 'cm^3/(mol*s)'), + n = -1.52, + Ea = (2379.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.93e+15, 'cm^3/(mol*s)'), + n = -0.684, + Ea = (3615.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (16400, 'cm^3/(mol*s)'), + n = 2.74, + Ea = (1144.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 865, + label = "C3H3 + HO2 <=> C3H3O2H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.91e+31, 'cm^3/(mol*s)'), + n = -7.23, + Ea = (1336.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.31e+42, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (5568.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+45, 'cm^3/(mol*s)'), + n = -10.6, + Ea = (7851.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+37, 'cm^3/(mol*s)'), + n = -7.92, + Ea = (6497.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.73e+25, 'cm^3/(mol*s)'), + n = -4.13, + Ea = (2923.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 866, + label = "C3H3 + HO2 <=> C2HCHO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.09, 'cm^3/(mol*s)'), + n = 3.01, + Ea = (-3421.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(63.5, 'cm^3/(mol*s)'), n=2.5, Ea=(-2341.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (605000, 'cm^3/(mol*s)'), + n = 1.39, + Ea = (595.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (310000, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (2677.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.07e-05, 'cm^3/(mol*s)'), + n = 4.59, + Ea = (927.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 867, + label = "C3H3O2H <=> C2HCHO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.99e+50, 's^-1'), n=-12.7, Ea=(53531.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.72e+47, 's^-1'), n=-11.5, Ea=(54360.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+40, 's^-1'), n=-8.84, Ea=(53179.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.54e+28, 's^-1'), n=-5, Ea=(49919.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.48e+16, 's^-1'), n=-1.12, Ea=(45949.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 868, + label = "C2H + CH2O <=> C3H3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (0.0005925, 'cm^3/(mol*s)'), + n = 2.609, + Ea = (-4297.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.688e+06, 'cm^3/(mol*s)'), + n = -0.073, + Ea = (-1234.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.39e+13, 'cm^3/(mol*s)'), + n = -1.803, + Ea = (1452.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.733e+15, 'cm^3/(mol*s)'), + n = -2.074, + Ea = (2510.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.305e+19, 'cm^3/(mol*s)'), + n = -2.943, + Ea = (4532.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.779e+21, 'cm^3/(mol*s)'), + n = -3.163, + Ea = (6802.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 869, + label = "C2HCHO <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.51e+14, 's^-1'), n=0, Ea=(68000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 870, + label = "C2H + HCO <=> C2HCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 871, + label = "CH3CHCO + OH <=> C2H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.73e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 872, + label = "CH3CHCO + OH <=> SC2H4OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 873, + label = "CH3CHCO + H <=> C2H5 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(1459, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 874, + label = "CH3CHCO + O <=> CH3CHO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 875, + label = "NC3H7 + HO2 <=> NC3H7O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 876, + label = "IC3H7 + HO2 <=> IC3H7O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 877, + label = "CH3O2 + NC3H7 <=> CH3O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 878, + label = "CH3O2 + IC3H7 <=> CH3O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 879, + label = "NC3H7O2 + CH2O <=> NC3H7O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 880, + label = "NC3H7O2 + CH3CHO <=> NC3H7O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 881, + label = "IC3H7O2 + CH2O <=> IC3H7O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 882, + label = "IC3H7O2 + CH3CHO <=> IC3H7O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 883, + label = "NC3H7O2 + HO2 <=> NC3H7O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 884, + label = "IC3H7O2 + HO2 <=> IC3H7O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 885, + label = "C2H4 + NC3H7O2 <=> C2H3 + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 886, + label = "C2H4 + IC3H7O2 <=> C2H3 + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 887, + label = "CH3OH + NC3H7O2 <=> CH2OH + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 888, + label = "CH3OH + IC3H7O2 <=> CH2OH + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 889, + label = "C2H3CHO + NC3H7O2 <=> C2H3CO + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 890, + label = "C2H3CHO + IC3H7O2 <=> C2H3CO + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 891, + label = "CH4 + NC3H7O2 <=> CH3 + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(24640, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 892, + label = "CH4 + IC3H7O2 <=> CH3 + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(24640, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 893, + label = "NC3H7O2 + CH3O2 => NC3H7O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 894, + label = "IC3H7O2 + CH3O2 => IC3H7O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 895, + label = "H2 + NC3H7O2 <=> H + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 896, + label = "H2 + IC3H7O2 <=> H + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 897, + label = "IC3H7O2 + C2H6 <=> IC3H7O2H + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 898, + label = "NC3H7O2 + C2H6 <=> NC3H7O2H + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 899, + label = "IC3H7O2 + C2H5CHO <=> IC3H7O2H + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 900, + label = "NC3H7O2 + C2H5CHO <=> NC3H7O2H + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 901, + label = "IC3H7O2 + CH3CO3 => IC3H7O + CH3CO2 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 902, + label = "NC3H7O2 + CH3CO3 => NC3H7O + CH3CO2 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 903, + label = "IC3H7O2 + C2H5O2 => IC3H7O + C2H5O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 904, + label = "NC3H7O2 + C2H5O2 => NC3H7O + C2H5O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 905, + label = "IC3H7O2 + IC3H7O2 => O2 + IC3H7O + IC3H7O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 906, + label = "NC3H7O2 + NC3H7O2 => O2 + NC3H7O + NC3H7O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 907, + label = "IC3H7O2 + NC3H7O2 => IC3H7O + NC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 908, + label = "IC3H7O2 + CH3 <=> IC3H7O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 909, + label = "IC3H7O2 + C2H5 <=> IC3H7O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 910, + label = "IC3H7O2 + IC3H7 <=> IC3H7O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 911, + label = "IC3H7O2 + NC3H7 <=> IC3H7O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 912, + label = "IC3H7O2 + C3H5-A <=> IC3H7O + C3H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 913, + label = "NC3H7O2 + CH3 <=> NC3H7O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 914, + label = "NC3H7O2 + C2H5 <=> NC3H7O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 915, + label = "NC3H7O2 + IC3H7 <=> NC3H7O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 916, + label = "NC3H7O2 + NC3H7 <=> NC3H7O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 917, + label = "NC3H7O2 + C3H5-A <=> NC3H7O + C3H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 918, + label = "NC3H7O2H <=> NC3H7O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 919, + label = "IC3H7O + OH <=> IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+15, 'cm^3/(mol*s)'), n=-0.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 920, + label = "C2H5 + CH2O <=> NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(3496, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 921, + label = "C2H5CHO + H <=> NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(6260, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 922, + label = "CH3 + CH3CHO <=> IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(9256, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 923, + label = "CH3COCH3 + H <=> IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 924, + label = "IC3H7O + O2 <=> CH3COCH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.09e+09, 'cm^3/(mol*s)'), n=0, Ea=(390, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 925, + label = "C4H10 <=> C2H5 + C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.355e+37, 's^-1'), n=-6.036, Ea=(92929, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4.72e+18, 'cm^3/(mol*s)'), n=0, Ea=(49578, 'cal/mol'), T0=(1, 'K')), + alpha = 0.07998, + T3 = (1e-20, 'K'), + T1 = (32430, 'K'), + T2 = (4858, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 926, + label = "C4H10 <=> NC3H7 + CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.6e+52, 's^-1'), n=-10.626, Ea=(100330, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.34e+17, 'cm^3/(mol*s)'), n=0, Ea=(42959, 'cal/mol'), T0=(1, 'K')), + alpha = 0.09502, + T3 = (1e-20, 'K'), + T1 = (5348, 'K'), + T2 = (4326, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 927, + label = "PC4H9 + H <=> C4H10", + degeneracy = 1, + kinetics = Arrhenius(A=(3.61e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 928, + label = "SC4H9 + H <=> C4H10", + degeneracy = 1, + kinetics = Arrhenius(A=(3.61e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 929, + label = "C4H10 + O2 <=> PC4H9 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(52340, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 930, + label = "C4H10 + O2 <=> SC4H9 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(49800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 931, + label = "C4H10 + C3H5-A <=> PC4H9 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 932, + label = "C4H10 + C3H5-A <=> SC4H9 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3.16e+11, 'cm^3/(mol*s)'), n=0, Ea=(16400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 933, + label = "C4H10 + C2H5 <=> PC4H9 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.58e+11, 'cm^3/(mol*s)'), n=0, Ea=(12300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 934, + label = "C4H10 + C2H5 <=> SC4H9 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 935, + label = "C4H10 + C2H3 <=> PC4H9 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 936, + label = "C4H10 + C2H3 <=> SC4H9 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+11, 'cm^3/(mol*s)'), n=0, Ea=(16800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 937, + label = "C4H10 + CH3 <=> PC4H9 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 938, + label = "C4H10 + CH3 <=> SC4H9 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.02, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 939, + label = "C4H10 + H <=> PC4H9 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(349000, 'cm^3/(mol*s)'), n=2.69, Ea=(6450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 940, + label = "C4H10 + H <=> SC4H9 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 941, + label = "C4H10 + OH <=> PC4H9 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.054e+10, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 942, + label = "C4H10 + OH <=> SC4H9 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.34e+07, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-35, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 943, + label = "C4H10 + O <=> PC4H9 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+14, 'cm^3/(mol*s)'), n=0, Ea=(7850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 944, + label = "C4H10 + O <=> SC4H9 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(5200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 945, + label = "C4H10 + HO2 <=> PC4H9 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(40.8, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 946, + label = "C4H10 + HO2 <=> SC4H9 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(126.4, 'cm^3/(mol*s)'), n=3.37, Ea=(13720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 947, + label = "C4H10 + CH3O <=> PC4H9 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 948, + label = "C4H10 + CH3O <=> SC4H9 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 949, + label = "C4H10 + C2H5O <=> PC4H9 + C2H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 950, + label = "C4H10 + C2H5O <=> SC4H9 + C2H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 951, + label = "C4H10 + PC4H9 <=> SC4H9 + C4H10", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 952, + label = "C4H10 + CH3CO3 <=> PC4H9 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 953, + label = "C4H10 + CH3CO3 <=> SC4H9 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 954, + label = "C4H10 + O2CHO <=> PC4H9 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.68e+13, 'cm^3/(mol*s)'), n=0, Ea=(20440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 955, + label = "C4H10 + O2CHO <=> SC4H9 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 956, + label = "CH3O2 + C4H10 <=> CH3O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.386, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 957, + label = "CH3O2 + C4H10 <=> CH3O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(20.37, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 958, + label = "C2H5O2 + C4H10 <=> C2H5O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(40.8, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 959, + label = "C2H5O2 + C4H10 <=> C2H5O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(126.4, 'cm^3/(mol*s)'), n=3.37, Ea=(13720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 960, + label = "NC3H7O2 + C4H10 <=> NC3H7O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 961, + label = "NC3H7O2 + C4H10 <=> NC3H7O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 962, + label = "IC3H7O2 + C4H10 <=> IC3H7O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 963, + label = "IC3H7O2 + C4H10 <=> IC3H7O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 964, + label = "PC4H9O2 + C3H8 <=> PC4H9O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 965, + label = "PC4H9O2 + C3H8 <=> PC4H9O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 966, + label = "PC4H9O2 + C4H10 <=> PC4H9O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 967, + label = "PC4H9O2 + C4H10 <=> PC4H9O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 968, + label = "SC4H9O2 + C3H8 <=> SC4H9O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 969, + label = "SC4H9O2 + C3H8 <=> SC4H9O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 970, + label = "SC4H9O2 + C4H10 <=> SC4H9O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 971, + label = "SC4H9O2 + C4H10 <=> SC4H9O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 972, + label = "PC4H9 <=> SC4H9", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.56e+10, 's^-1'), n=0.88, Ea=(37300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+10, 's^-1'), n=0.67, Ea=(36600, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 973, + label = "PC4H9 <=> C2H4 + C2H5", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.54e+41, 's^-1'), n=-9.46, Ea=(34528, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.34e+43, 's^-1'), n=-9.52, Ea=(37667, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.12e+39, 's^-1'), n=-8.15, Ea=(38474, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e+30, 's^-1'), n=-5.12, Ea=(35920, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 974, + label = "SC4H9 <=> C3H6 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.34e+45, 's^-1'), n=-10.48, Ea=(38967, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.89e+45, 's^-1'), n=-10.2, Ea=(41656, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+40, 's^-1'), n=-8.34, Ea=(41617, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.44e+29, 's^-1'), n=-4.93, Ea=(38330, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 975, + label = "C4H8-1 + H <=> PC4H9", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 976, + label = "C4H8-2 + H <=> SC4H9", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 977, + label = "C4H8-1 + H <=> SC4H9", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.24e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (1230, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 978, + label = "PC4H9 + O2 <=> C4H8-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.837, 'cm^3/(mol*s)'), n=3.59, Ea=(11960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 979, + label = "SC4H9 + O2 <=> C4H8-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.535, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 980, + label = "SC4H9 + O2 <=> C4H8-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 981, + label = "C2H3 + C2H5 <=> C4H8-1", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 982, + label = "C3H5-A + CH3 <=> C4H8-1", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (-262.3, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (3.91e+60, 'cm^6/(mol^2*s)'), + n = -12.81, + Ea = (6250, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.104, + T3 = (1606, 'K'), + T1 = (60000, 'K'), + T2 = (6118, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 983, + label = "H + C4H71-3 <=> C4H8-1", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 984, + label = "C4H8-1 + O2 <=> C4H71-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(37190, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 985, + label = "C4H8-1 + O <=> C4H71-3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.75e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 986, + label = "C4H8-2 + O <=> C4H71-3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.19e+11, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (7550, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 987, + label = "C4H8-1 + H <=> C4H71-3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 988, + label = "C4H8-1 + H <=> C4H71-4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(665100, 'cm^3/(mol*s)'), n=2.54, Ea=(6756, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 989, + label = "C4H8-1 + OH <=> C4H71-1 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.901, 'cm^3/(mol*s)'), + n = 3.941, + Ea = (1637.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 990, + label = "C4H8-1 + OH <=> C4H71-2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(14.3, 'cm^3/(mol*s)'), n=3.534, Ea=(478.1, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 991, + label = "C4H8-1 + OH <=> C4H71-3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (66.9, 'cm^3/(mol*s)'), + n = 3.475, + Ea = (-2802.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 992, + label = "C4H8-1 + OH <=> C4H71-4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(42.8, 'cm^3/(mol*s)'), n=3.374, Ea=(-767, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 993, + label = "C4H8-1 + CH3 <=> C4H71-3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 994, + label = "C4H8-1 + CH3 <=> C4H71-4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 995, + label = "C4H8-1 + HO2 <=> C4H71-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(27000, 'cm^3/(mol*s)'), n=0.7, Ea=(5884, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 996, + label = "C4H8-1 + HO2 <=> C4H71-4 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2380, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 997, + label = "C4H8-1 + CH3O2 <=> C4H71-3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(27000, 'cm^3/(mol*s)'), n=0.7, Ea=(5884, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 998, + label = "C4H8-1 + CH3O2 <=> C4H71-4 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2380, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 999, + label = "C4H8-1 + CH3O <=> C4H71-3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(40, 'cm^3/(mol*s)'), n=2.9, Ea=(8609, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1000, + label = "C4H8-1 + CH3O <=> C4H71-4 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.17e+11, 'cm^3/(mol*s)'), n=0, Ea=(6458, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1001, + label = "C4H8-1 + CH3CO3 <=> C4H71-3 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1002, + label = "C4H8-1 + C3H5-A <=> C4H71-3 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.9e+10, 'cm^3/(mol*s)'), n=0, Ea=(12400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1003, + label = "C4H71-3 + C4H71-3 <=> C4H8-1 + C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1004, + label = "C4H8-1 + C2H5O2 <=> C4H71-3 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1005, + label = "C4H8-1 + NC3H7O2 <=> C4H71-3 + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1006, + label = "C4H8-1 + IC3H7O2 <=> C4H71-3 + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1007, + label = "C4H8-1 + PC4H9O2 <=> C4H71-3 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1008, + label = "C4H8-1 + SC4H9O2 <=> C4H71-3 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1009, + label = "C4H8-1 + CH3O2 <=> C4H8O1-2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(14340, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1010, + label = "H + C4H71-3 <=> C4H8-2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1011, + label = "C4H8-2 + O2 <=> C4H71-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(39390, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1012, + label = "C4H8-2 + H <=> C4H71-3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(44400, 'cm^3/(mol*s)'), n=2.81, Ea=(4414, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1013, + label = "C4H8-2 + OH <=> C4H71-3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+08, 'cm^3/(mol*s)'), n=1.4, Ea=(1250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1014, + label = "C4H8-2 + CH3 <=> C4H71-3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(7.14, 'cm^3/(mol*s)'), n=3.57, Ea=(7642, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1015, + label = "C4H8-2 + HO2 <=> C4H71-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(59400, 'cm^3/(mol*s)'), n=2.57, Ea=(16140, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1016, + label = "C4H8-2 + CH3O2 <=> C4H71-3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(59400, 'cm^3/(mol*s)'), n=2.57, Ea=(16140, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1017, + label = "C4H8-2 + CH3O <=> C4H71-3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(18, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1018, + label = "C4H8-2 + C2H5O2 <=> C4H71-3 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1019, + label = "C4H8-2 + NC3H7O2 <=> C4H71-3 + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1020, + label = "C4H8-2 + IC3H7O2 <=> C4H71-3 + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1021, + label = "C4H8-2 + PC4H9O2 <=> C4H71-3 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1022, + label = "C4H8-2 + SC4H9O2 <=> C4H71-3 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1023, + label = "C4H8-1 + HO2 <=> C4H8O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(14340, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1024, + label = "C4H8-2 + HO2 <=> C4H8O2-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.62e+11, 'cm^3/(mol*s)'), n=0, Ea=(12310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1025, + label = "C4H8-2 + CH3O2 <=> C4H8O2-3 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.62e+11, 'cm^3/(mol*s)'), n=0, Ea=(12310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1026, + label = "C4H8-1 + OH <=> PC4H8OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.75e+12, 'cm^3/(mol*s)'), n=0, Ea=(-782, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1027, + label = "C4H8-2 + OH <=> SC4H8OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.75e+12, 'cm^3/(mol*s)'), n=0, Ea=(-782, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1028, + label = "PC4H8OH + O2 <=> C4H8OH-1O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1029, + label = "SC4H8OH + O2 <=> C4H8OH-2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1030, + label = "C4H8OH-1O2 => C2H5CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1031, + label = "C4H8OH-2O2 => OH + CH3CHO + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1032, + label = "C2H2 + C2H5 <=> C4H71-1", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1033, + label = "C3H4-A + CH3 <=> C4H71-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1034, + label = "C2H4 + C2H3 <=> C4H71-4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1035, + label = "C3H4-P + CH3 <=> C4H72-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1036, + label = "C4H6 + H <=> C4H71-3", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1037, + label = "C4H71-3 + C2H5 <=> C4H8-1 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+12, 'cm^3/(mol*s)'), n=0, Ea=(-131, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1038, + label = "C4H71-3 + CH3O <=> C4H8-1 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1039, + label = "C4H71-3 + O <=> C2H3CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1040, + label = "C4H71-3 + HO2 <=> C4H7O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1041, + label = "C4H71-3 + CH3O2 <=> C4H7O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1042, + label = "C3H5-A + C4H71-3 <=> C3H6 + C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(6.31e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1043, + label = "C4H71-3 + O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+09, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1044, + label = "H + C4H71-3 <=> C4H6 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.16e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1045, + label = "C2H5 + C4H71-3 <=> C4H6 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3.98e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1046, + label = "C2H3 + C4H71-3 <=> C2H4 + C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3.98e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1047, + label = "C4H71-3 + C2H5O2 <=> C4H7O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1048, + label = "IC3H7O2 + C4H71-3 <=> IC3H7O + C4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1049, + label = "NC3H7O2 + C4H71-3 <=> NC3H7O + C4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1050, + label = "C4H7O <=> CH3CHO + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+14, 's^-1'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1051, + label = "C4H7O <=> C2H3CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+14, 's^-1'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1052, + label = "C4H6 <=> C4H5-I + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+36, 's^-1'), n=-6.27, Ea=(112353, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1053, + label = "C4H6 <=> C4H5-N + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+44, 's^-1'), n=-8.62, Ea=(123608, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1054, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+15, 's^-1'), n=0, Ea=(94700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1055, + label = "C4H6 + H <=> C4H5-N + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.33e+06, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (12240, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1056, + label = "C4H6 + H <=> C4H5-I + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(665000, 'cm^3/(mol*s)'), n=2.53, Ea=(9240, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1057, + label = "C4H6 + H <=> C2H4 + C2H3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.46e+30, 'cm^3/(mol*s)'), + n = -4.34, + Ea = (21647, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.45e+30, 'cm^3/(mol*s)'), + n = -4.51, + Ea = (21877, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1058, + label = "C4H6 + H <=> C3H4-P + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1059, + label = "C4H6 + H <=> C3H4-A + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1060, + label = "C4H6 + O <=> C4H5-N + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+06, 'cm^3/(mol*s)'), n=1.9, Ea=(3740, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1061, + label = "C4H6 + O <=> C4H5-I + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+06, 'cm^3/(mol*s)'), n=1.9, Ea=(3740, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1062, + label = "C4H6 + O <=> C2H2 + C2H4O1-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+08, 'cm^3/(mol*s)'), n=1.45, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1063, + label = "C4H6 + O <=> CH3CHCHCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+07, 'cm^3/(mol*s)'), n=1.45, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1064, + label = "C4H6 + O <=> CH2CHCHCHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.5e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (-860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1065, + label = "C4H6 + OH <=> C4H5-N + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.2e+06, 'cm^3/(mol*s)'), n=2, Ea=(3430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1066, + label = "C4H6 + OH <=> C4H5-I + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1067, + label = "C4H6 + OH <=> C2H3CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.37e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1040, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1068, + label = "C4H6 + OH <=> C3H5-A + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.37e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1040, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1069, + label = "C4H6 + HO2 <=> C4H6O25 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1070, + label = "C4H6 + HO2 <=> C2H3CHOCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1071, + label = "C4H6 + CH3 <=> C4H5-N + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(22800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1072, + label = "C4H6 + CH3 <=> C4H5-I + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(19800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1073, + label = "C4H6 + C2H3 <=> C4H5-N + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(22800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1074, + label = "C4H6 + C2H3 <=> C4H5-I + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(19800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1075, + label = "C4H6 + C3H3 <=> C4H5-N + C3H4-A", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(22500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1076, + label = "C4H6 + C3H3 <=> C4H5-I + C3H4-A", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(19500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1077, + label = "C4H6 + C3H5-A <=> C4H5-N + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(22500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1078, + label = "C4H6 + C3H5-A <=> C4H5-I + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(19500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1079, + label = "C4H71-4 <=> C4H6 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.48e+53, 's^-1'), n=-12.3, Ea=(52000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.85e+48, 's^-1'), n=-10.5, Ea=(51770, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1080, + label = "C4H71-4 + O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1081, + label = "C2H3 + C2H2 <=> C4H4 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0132, 0.0263, 0.12, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.2e+13, 'cm^3/(mol*s)'), + n = -0.48, + Ea = (6100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=-0.71, Ea=(6700, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.6e+16, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (8400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2e+18, 'cm^3/(mol*s)'), + n = -1.68, + Ea = (10600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+16, 'cm^3/(mol*s)'), + n = -1.13, + Ea = (11800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1082, + label = "C2H3 + C2H2 <=> C4H5-N", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0132, 0.0263, 0.12, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+31, 'cm^3/(mol*s)'), + n = -7.14, + Ea = (5600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -7.33, + Ea = (6200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+31, 'cm^3/(mol*s)'), + n = -6.95, + Ea = (5600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+38, 'cm^3/(mol*s)'), + n = -8.76, + Ea = (12000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+37, 'cm^3/(mol*s)'), + n = -8.09, + Ea = (13400, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1083, + label = "C2H3 + C2H2 <=> C4H5-I", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0132, 0.0263, 0.12, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5e+34, 'cm^3/(mol*s)'), n=-8.42, Ea=(7900, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.1e+36, 'cm^3/(mol*s)'), + n = -8.78, + Ea = (9100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+37, 'cm^3/(mol*s)'), n=-8.77, Ea=(9800, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.6e+46, 'cm^3/(mol*s)'), + n = -10.98, + Ea = (18600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+53, 'cm^3/(mol*s)'), + n = -12.64, + Ea = (28800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1084, + label = "C2H3 + C2H3 <=> C4H6", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0263, 0.12, 1], 'atm'), + arrhenius = [ + Arrhenius( + A = (7e+57, 'cm^3/(mol*s)'), + n = -13.82, + Ea = (17629, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+52, 'cm^3/(mol*s)'), + n = -11.97, + Ea = (16056, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+42, 'cm^3/(mol*s)'), + n = -8.84, + Ea = (12483, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1085, + label = "C2H3 + C2H3 <=> C4H5-I + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0263, 0.12, 1], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+30, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (12958, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+28, 'cm^3/(mol*s)'), + n = -4.49, + Ea = (14273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+22, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (13654, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1086, + label = "C2H3 + C2H3 <=> C4H5-N + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0263, 0.12, 1], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -3.28, + Ea = (12395, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+24, 'cm^3/(mol*s)'), + n = -3.38, + Ea = (14650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+20, 'cm^3/(mol*s)'), + n = -2.04, + Ea = (15361, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1087, + label = "C4H5-N <=> C4H5-I", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0132, 0.0263, 0.12, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(2.4e+60, 's^-1'), n=-16.08, Ea=(47500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+62, 's^-1'), n=-16.38, Ea=(49600, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.9e+66, 's^-1'), n=-17.26, Ea=(55400, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+60, 's^-1'), n=-14.46, Ea=(58600, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1088, + label = "C4H5-N + H <=> C4H5-I + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+26, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (17423, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1089, + label = "C4H5-N + H <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1090, + label = "C4H5-N + OH <=> C4H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1091, + label = "C4H5-N + HCO <=> C4H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1092, + label = "C4H5-N + HO2 => C2H3 + CH2CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1093, + label = "C4H5-N + H2O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+10, 'cm^3/(mol*s)'), n=0, Ea=(-596, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1094, + label = "C4H5-N + HO2 <=> C4H6 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1095, + label = "C4H5-N + O2 <=> CH2CHCHCHO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0.29, Ea=(11, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1096, + label = "C4H5-N + O2 <=> HCO + C2H3CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.2e+16, 'cm^3/(mol*s)'), + n = -1.39, + Ea = (1010, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1097, + label = "C4H5-I + H <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1098, + label = "C4H5-I + H <=> C3H3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1099, + label = "C4H5-I + OH <=> C4H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1100, + label = "C4H5-I + HCO <=> C4H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1101, + label = "C4H5-I + HO2 <=> C4H6 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1102, + label = "C4H5-I + HO2 => C2H3 + CH2CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1103, + label = "C4H5-I + H2O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+10, 'cm^3/(mol*s)'), n=0, Ea=(-596, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1104, + label = "C4H5-I + O2 <=> CH2CO + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+10, 'cm^3/(mol*s)'), n=0, Ea=(2500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1105, + label = "C4H5-2 <=> C4H5-I", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1106, + label = "C4H5-2 + H <=> C4H5-I + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+26, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (17423, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1107, + label = "C4H5-2 + HO2 => OH + C2H2 + CH3CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1108, + label = "C4H5-2 + O2 <=> CH3CO + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+10, 'cm^3/(mol*s)'), n=0, Ea=(2500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1109, + label = "C4H612 <=> C4H5-I + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+15, 's^-1'), n=0, Ea=(92600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1110, + label = "C4H612 + H <=> C4H6 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1111, + label = "C4H612 + H <=> C4H5-I + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1112, + label = "C4H612 + H <=> C3H4-A + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1113, + label = "C4H612 + H <=> C3H4-P + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1114, + label = "C4H612 + CH3 <=> C4H5-I + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1115, + label = "C4H612 + O <=> CH2CO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+08, 'cm^3/(mol*s)'), n=1.65, Ea=(327, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1116, + label = "C4H612 + O <=> C4H5-I + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+11, 'cm^3/(mol*s)'), n=0.7, Ea=(5880, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1117, + label = "C4H612 + OH <=> C4H5-I + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1118, + label = "C4H612 <=> C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(65000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1119, + label = "C4H6-2 <=> C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(65000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1120, + label = "C4H6-2 <=> C4H612", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(67000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1121, + label = "C4H6-2 + H <=> C4H612 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1122, + label = "C4H6-2 + H <=> C4H5-2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(340000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1123, + label = "C4H6-2 + H <=> CH3 + C3H4-P", + degeneracy = 1, + kinetics = Arrhenius(A=(260000, 'cm^3/(mol*s)'), n=2.5, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1124, + label = "C4H6-2 <=> H + C4H5-2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+15, 's^-1'), n=0, Ea=(87300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1125, + label = "C4H6-2 + CH3 <=> C4H5-2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+14, 'cm^3/(mol*s)'), n=0, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1126, + label = "C2H3CHOCH2 <=> C4H6O23", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 's^-1'), n=0, Ea=(50600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1127, + label = "C4H6O23 <=> CH3CHCHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.95e+13, 's^-1'), n=0, Ea=(49400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1128, + label = "C4H6O23 <=> C2H4 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.75e+15, 's^-1'), n=0, Ea=(69300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1129, + label = "C4H6O23 <=> C2H2 + C2H4O1-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(75800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1130, + label = "C4H6O25 <=> C4H4O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+12, 's^-1'), n=0, Ea=(48500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1131, + label = "C4H4O <=> CO + C3H4-P", + degeneracy = 1, + kinetics = Arrhenius(A=(1.78e+15, 's^-1'), n=0, Ea=(77500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1132, + label = "C4H4O <=> C2H2 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.01e+14, 's^-1'), n=0, Ea=(77500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1133, + label = "CH3CHCHCHO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.9e+14, 's^-1'), n=0, Ea=(69000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1134, + label = "CH3CHCHCHO + H <=> CH2CHCHCHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(170000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1135, + label = "CH3CHCHCHO + H <=> CH3CHCHCO + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(100000, 'cm^3/(mol*s)'), n=2.5, Ea=(2490, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1136, + label = "CH3CHCHCHO + H <=> CH3 + C2H3CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+21, 'cm^3/(mol*s)'), + n = -2.39, + Ea = (11180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1137, + label = "CH3CHCHCHO + H <=> C3H6 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+21, 'cm^3/(mol*s)'), + n = -2.39, + Ea = (11180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1138, + label = "CH3CHCHCHO + CH3 <=> CH2CHCHCHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1139, + label = "CH3CHCHCHO + CH3 <=> CH3CHCHCO + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.98e+12, 'cm^3/(mol*s)'), n=0, Ea=(8700, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1140, + label = "CH3CHCHCHO + C2H3 <=> CH2CHCHCHO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(4682, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1141, + label = "CH3CHCHCHO + C2H3 <=> CH3CHCHCO + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.11, 'cm^3/(mol*s)'), n=3.5, Ea=(4682, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1142, + label = "CH3CHCHCHO + OH <=> CH2CHCHCHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.46e+06, 'cm^3/(mol*s)'), + n = 2.072, + Ea = (1051, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1143, + label = "CH3CHCHCHO + OH <=> CH3CHCHCO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.37e+12, 'cm^3/(mol*s)'), n=0, Ea=(-619, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.69e+10, 'cm^3/(mol*s)'), + n = 0.76, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1144, + label = "CH3CHCHCHO + O <=> CH2CHCHCHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.24e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1145, + label = "CH3CHCHCHO + O <=> CH3CHCHCO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.94e+12, 'cm^3/(mol*s)'), n=0, Ea=(1868, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.18e+12, 'cm^3/(mol*s)'), n=0, Ea=(1389, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1146, + label = "CH3CHCHCO <=> C3H5-S + CO", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(30000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1147, + label = "CH3CHCHCO + H <=> CH3CHCHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1148, + label = "CH2CHCHCHO <=> C3H5-A + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(610000, 's^-1'), n=0.92, Ea=(-1120, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1149, + label = "CH2CHCHCHO + H <=> CH3CHCHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1150, + label = "C4H4 + H <=> C4H5-N", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0132, 0.0263, 0.12, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+51, 'cm^3/(mol*s)'), + n = -12.57, + Ea = (12300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+50, 'cm^3/(mol*s)'), + n = -12.34, + Ea = (12500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+50, 'cm^3/(mol*s)'), + n = -11.94, + Ea = (13400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+51, 'cm^3/(mol*s)'), + n = -11.92, + Ea = (16500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+45, 'cm^3/(mol*s)'), + n = -10.08, + Ea = (15800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1151, + label = "C4H4 + H <=> C4H5-I", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0132, 0.0263, 0.12, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.1e+53, 'cm^3/(mol*s)'), + n = -13.19, + Ea = (14200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.6e+52, 'cm^3/(mol*s)'), + n = -12.85, + Ea = (14300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+52, 'cm^3/(mol*s)'), + n = -12.44, + Ea = (15500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+51, 'cm^3/(mol*s)'), + n = -11.92, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+48, 'cm^3/(mol*s)'), + n = -10.58, + Ea = (18800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1152, + label = "C4H4 + H <=> C4H3-N + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (665000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (12240, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1153, + label = "C4H4 + H <=> C4H3-I + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(333000, 'cm^3/(mol*s)'), n=2.53, Ea=(9240, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1154, + label = "C4H4 + OH <=> C4H3-N + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1155, + label = "C4H4 + OH <=> C4H3-I + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+07, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1156, + label = "C4H4 + O <=> C3H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+08, 'cm^3/(mol*s)'), n=1.45, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1157, + label = "C3H3 + HCCO <=> C4H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1158, + label = "C3H3 + CH <=> C4H3-I + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1159, + label = "C3H3 + CH2 <=> C4H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1160, + label = "C3H3 + CH3 <=> C4H612", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.6e+57, 'cm^6/(mol^2*s)'), + n = -11.94, + Ea = (9770, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.175, + T3 = (1341, 'K'), + T1 = (60000, 'K'), + T2 = (9770, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 1161, + label = "C2H2 + C2H <=> C4H3-N", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (8.3e+10, 'cm^3/(mol*s)'), + n = 0.899, + Ea = (-363, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.24e+31, 'cm^6/(mol^2*s)'), + n = -4.718, + Ea = (1871, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (100, 'K'), + T1 = (5613, 'K'), + T2 = (13390, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, 'C=C': 2.5, 'C#C': 2.5}, + ), + shortDesc = u"""""", +) + +entry( + index = 1162, + label = "C4H3-N <=> C4H3-I", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+43, 's^-1'), n=-9.49, Ea=(53000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1163, + label = "C4H3-N + H <=> C4H3-I + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+20, 'cm^3/(mol*s)'), + n = -1.67, + Ea = (10800, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1164, + label = "C4H3-N + H <=> C2H2 + H2CC", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+25, 'cm^3/(mol*s)'), + n = -3.34, + Ea = (10014, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1165, + label = "C4H3-N + H <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+47, 'cm^3/(mol*s)'), + n = -10.26, + Ea = (13070, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1166, + label = "C4H3-N + H <=> C4H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1167, + label = "C4H3-N + OH <=> C4H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1168, + label = "C2H2 + C2H <=> C4H3-I", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (8.3e+10, 'cm^3/(mol*s)'), + n = 0.899, + Ea = (-363, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.24e+31, 'cm^6/(mol^2*s)'), + n = -4.718, + Ea = (1871, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (100, 'K'), + T1 = (5613, 'K'), + T2 = (13390, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, 'C=C': 2.5, 'C#C': 2.5}, + ), + shortDesc = u"""""", +) + +entry( + index = 1169, + label = "C4H3-I + H <=> C2H2 + H2CC", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+23, 'cm^3/(mol*s)'), + n = -2.55, + Ea = (10780, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1170, + label = "C4H3-I + H <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.4e+43, 'cm^3/(mol*s)'), + n = -9.01, + Ea = (12120, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1171, + label = "C4H3-I + H <=> C4H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1172, + label = "C4H3-I + OH <=> C4H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1173, + label = "C4H3-I + O2 <=> HCCO + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.86e+16, 'cm^3/(mol*s)'), n=-1.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1174, + label = "C4H3-I + CH2 <=> C3H4-A + C2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1175, + label = "C2H2 + C2H <=> C4H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1176, + label = "C4H2 + H <=> C4H3-N", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+42, 'cm^3/(mol*s)'), + n = -8.72, + Ea = (15300, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1177, + label = "C4H2 + H <=> C4H3-I", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+30, 'cm^3/(mol*s)'), + n = -4.92, + Ea = (10800, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1178, + label = "C4H2 + OH <=> H2C4O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1179, + label = "H2C4O + H <=> C2H2 + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1180, + label = "H2C4O + OH <=> CH2CO + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1181, + label = "H2CC + C2H2 <=> C4H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (350000, 'cm^3/(mol*s)'), + n = 2.055, + Ea = (-2400, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.4e+60, 'cm^6/(mol^2*s)'), + n = -12.599, + Ea = (7417, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.98, + T3 = (56, 'K'), + T1 = (580, 'K'), + T2 = (4164, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, 'C=C': 3, 'C#C': 3}, + ), + shortDesc = u"""""", +) + +entry( + index = 1182, + label = "H2CC + C2H4 <=> C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1183, + label = "C4H8O1-2 + OH => CH2O + C3H5-A + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1184, + label = "C4H8O1-2 + H => CH2O + C3H5-A + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1185, + label = "C4H8O1-2 + O => CH2O + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1186, + label = "C4H8O1-2 + HO2 => CH2O + C3H5-A + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1187, + label = "C4H8O1-2 + CH3O2 => CH2O + C3H5-A + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1188, + label = "C4H8O1-2 + CH3 => CH2O + C3H5-A + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1189, + label = "C4H8O1-3 + OH => CH2O + C3H5-A + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1190, + label = "C4H8O1-3 + H => CH2O + C3H5-A + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1191, + label = "C4H8O1-3 + O => CH2O + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1192, + label = "C4H8O1-3 + HO2 => CH2O + C3H5-A + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1193, + label = "C4H8O1-3 + CH3O2 => CH2O + C3H5-A + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1194, + label = "C4H8O1-3 + CH3 => CH2O + C3H5-A + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1195, + label = "C4H8O1-4 + OH => CH2O + C3H5-A + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1196, + label = "C4H8O1-4 + H => CH2O + C3H5-A + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1197, + label = "C4H8O1-4 + O => CH2O + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1198, + label = "C4H8O1-4 + HO2 => CH2O + C3H5-A + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1199, + label = "C4H8O1-4 + CH3O2 => CH2O + C3H5-A + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1200, + label = "C4H8O1-4 + CH3 => CH2O + C3H5-A + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1201, + label = "C4H8O2-3 + OH => CH2O + C3H5-A + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1202, + label = "C4H8O2-3 + H => CH2O + C3H5-A + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1203, + label = "C4H8O2-3 + O => CH2O + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1204, + label = "C4H8O2-3 + HO2 => CH2O + C3H5-A + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1205, + label = "C4H8O2-3 + CH3O2 => CH2O + C3H5-A + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1206, + label = "C4H8O2-3 + CH3 => CH2O + C3H5-A + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1207, + label = "PC4H9 + O2 <=> PC4H9O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.865e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1208, + label = "SC4H9 + O2 <=> SC4H9O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.487e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1209, + label = "SC4H9O2 + CH2O <=> SC4H9O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1210, + label = "SC4H9O2 + CH3CHO <=> SC4H9O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1211, + label = "SC4H9O2 + HO2 <=> SC4H9O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1212, + label = "IC3H7O2 + PC4H9 <=> IC3H7O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1213, + label = "IC3H7O2 + SC4H9 <=> IC3H7O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1214, + label = "NC3H7O2 + PC4H9 <=> NC3H7O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1215, + label = "NC3H7O2 + SC4H9 <=> NC3H7O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1216, + label = "SC4H9O2 + SC4H9O2 => O2 + SC4H9O + SC4H9O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1217, + label = "SC4H9O2 + NC3H7O2 => SC4H9O + NC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1218, + label = "SC4H9O2 + IC3H7O2 => SC4H9O + IC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1219, + label = "SC4H9O2 + C2H5O2 => SC4H9O + C2H5O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1220, + label = "SC4H9O2 + CH3O2 => SC4H9O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1221, + label = "SC4H9O2 + CH3CO3 => SC4H9O + CH3CO2 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1222, + label = "H2 + PC4H9O2 <=> H + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1223, + label = "H2 + SC4H9O2 <=> H + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1224, + label = "C2H6 + PC4H9O2 <=> C2H5 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1225, + label = "C2H6 + SC4H9O2 <=> C2H5 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1226, + label = "PC4H9O2 + C2H5CHO <=> PC4H9O2H + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1227, + label = "SC4H9O2 + C2H5CHO <=> SC4H9O2H + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1228, + label = "SC4H9O2 + CH3 <=> SC4H9O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1229, + label = "SC4H9O2 + C2H5 <=> SC4H9O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1230, + label = "SC4H9O2 + IC3H7 <=> SC4H9O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1231, + label = "SC4H9O2 + NC3H7 <=> SC4H9O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1232, + label = "SC4H9O2 + PC4H9 <=> SC4H9O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1233, + label = "SC4H9O2 + SC4H9 <=> SC4H9O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1234, + label = "SC4H9O2 + C3H5-A <=> SC4H9O + C3H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1235, + label = "PC4H9O2 + CH2O <=> PC4H9O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1236, + label = "PC4H9O2 + CH3CHO <=> PC4H9O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1237, + label = "PC4H9O2 + HO2 <=> PC4H9O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1238, + label = "C3H6 + PC4H9O2 <=> C3H5-A + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0535, 'cm^3/(mol*s)'), + n = 4.207, + Ea = (13288.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1239, + label = "C3H6 + SC4H9O2 <=> C3H5-A + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0535, 'cm^3/(mol*s)'), + n = 4.207, + Ea = (13288.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1240, + label = "C2H4 + PC4H9O2 <=> C2H3 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1241, + label = "C2H4 + SC4H9O2 <=> C2H3 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(30430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1242, + label = "CH3OH + PC4H9O2 <=> CH2OH + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1243, + label = "CH3OH + SC4H9O2 <=> CH2OH + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1244, + label = "C2H3CHO + PC4H9O2 <=> C2H3CO + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1245, + label = "C2H3CHO + SC4H9O2 <=> C2H3CO + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1246, + label = "CH4 + PC4H9O2 <=> CH3 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(24640, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1247, + label = "CH4 + SC4H9O2 <=> CH3 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(24640, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1248, + label = "C4H71-3 + PC4H9O2 <=> C4H7O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1249, + label = "C4H71-3 + SC4H9O2 <=> C4H7O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1250, + label = "H2O2 + PC4H9O2 <=> HO2 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1251, + label = "H2O2 + SC4H9O2 <=> HO2 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1252, + label = "PC4H9O2 + PC4H9O2 => O2 + PC4H9O + PC4H9O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1253, + label = "PC4H9O2 + SC4H9O2 => PC4H9O + SC4H9O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1254, + label = "PC4H9O2 + NC3H7O2 => PC4H9O + NC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1255, + label = "PC4H9O2 + IC3H7O2 => PC4H9O + IC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1256, + label = "PC4H9O2 + C2H5O2 => PC4H9O + C2H5O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1257, + label = "PC4H9O2 + CH3O2 => PC4H9O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1258, + label = "PC4H9O2 + CH3CO3 => PC4H9O + CH3CO2 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1259, + label = "PC4H9O2 + CH3 <=> PC4H9O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1260, + label = "PC4H9O2 + C2H5 <=> PC4H9O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1261, + label = "PC4H9O2 + IC3H7 <=> PC4H9O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1262, + label = "PC4H9O2 + NC3H7 <=> PC4H9O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1263, + label = "PC4H9O2 + PC4H9 <=> PC4H9O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1264, + label = "PC4H9O2 + SC4H9 <=> PC4H9O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1265, + label = "PC4H9O2 + C3H5-A <=> PC4H9O + C3H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1266, + label = "PC4H9 + HO2 <=> PC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1267, + label = "SC4H9 + HO2 <=> SC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1268, + label = "CH3O2 + PC4H9 <=> CH3O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1269, + label = "CH3O2 + SC4H9 <=> CH3O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1270, + label = "PC4H9O2H <=> PC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1271, + label = "SC4H9O + OH <=> SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+15, 'cm^3/(mol*s)'), n=-0.8, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1272, + label = "NC3H7 + CH2O <=> PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(3457, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1273, + label = "CH3 + C2H5CHO <=> SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(9043, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1274, + label = "C2H5 + CH3CHO <=> SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.33e+10, 'cm^3/(mol*s)'), n=0, Ea=(6397, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1275, + label = "PC4H9O2 <=> C4H8OOH1-2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1276, + label = "PC4H9O2 <=> C4H8OOH1-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1277, + label = "PC4H9O2 <=> C4H8OOH1-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1278, + label = "SC4H9O2 <=> C4H8OOH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1279, + label = "SC4H9O2 <=> C4H8OOH2-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.716e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1280, + label = "SC4H9O2 <=> C4H8OOH2-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.439e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1281, + label = "PC4H9O2 <=> C4H8-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.258e+08, 's^-1'), n=1.38, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1282, + label = "SC4H9O2 <=> C4H8-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.13e+09, 's^-1'), n=1, Ea=(30400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1283, + label = "SC4H9O2 <=> C4H8-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.804, Ea=(30098.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1284, + label = "C4H8OOH1-2 <=> C4H8-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+09, 's^-1'), n=0.95, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1285, + label = "C4H8OOH2-1 <=> C4H8-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.67e+11, 's^-1'), n=0.5, Ea=(15800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1286, + label = "C4H8OOH2-3 <=> C4H8-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.568e+11, 's^-1'), n=0.538, Ea=(15324.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1287, + label = "C4H8OOH1-2 <=> C4H8O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+09, 's^-1'), n=1.06, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1288, + label = "C4H8OOH1-3 <=> C4H8O1-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+09, 's^-1'), n=0.69, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1289, + label = "C4H8OOH1-4 <=> C4H8O1-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+08, 's^-1'), n=0.76, Ea=(11100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1290, + label = "C4H8OOH2-1 <=> C4H8O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.35e+10, 's^-1'), n=0.68, Ea=(10800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1291, + label = "C4H8OOH2-3 <=> C4H8O2-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.99e+09, 's^-1'), n=0.815, Ea=(9788.3, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1292, + label = "C4H8OOH2-4 <=> C4H8O1-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.44e+09, 's^-1'), n=0.78, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1293, + label = "C4H8OOH1-3 => OH + CH2O + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.23e+09, 's^-1'), n=1.3, Ea=(24900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1294, + label = "C4H8OOH2-4 => OH + CH3CHO + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.08e+08, 's^-1'), n=1.5, Ea=(23500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1295, + label = "C4H8OOH1-2 + O2 <=> C4H8OOH1-2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.744e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1296, + label = "C4H8OOH1-3 + O2 <=> C4H8OOH1-3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.744e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1297, + label = "C4H8OOH1-4 + O2 <=> C4H8OOH1-4O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.433e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1298, + label = "C4H8OOH2-1 + O2 <=> C4H8OOH2-1O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.433e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1299, + label = "C4H8OOH2-3 + O2 <=> C4H8OOH2-3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.744e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1300, + label = "C4H8OOH2-4 + O2 <=> C4H8OOH2-4O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.433e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1301, + label = "C4H8OOH1-2O2 <=> C4H72-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.804, Ea=(30098.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1302, + label = "C4H8OOH1-3O2 <=> C4H71-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.13e+09, 's^-1'), n=1, Ea=(30400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1303, + label = "C4H8OOH1-3O2 <=> C4H72-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.54e+10, 's^-1'), n=0.804, Ea=(30098.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1304, + label = "C4H8OOH1-4O2 <=> C4H71-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.44e+07, 's^-1'), n=1.38, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1305, + label = "C4H8OOH2-3O2 <=> C4H71-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.13e+09, 's^-1'), n=1, Ea=(30400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1306, + label = "C4H8OOH2-4O2 <=> C4H71-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.44e+07, 's^-1'), n=1.38, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1307, + label = "C4H8OOH1-2O2 <=> C4H71-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.44e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1308, + label = "C4H8OOH1-2O2 <=> C4H72-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1309, + label = "C4H8OOH1-2O2 <=> C4H71-1,2OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.44e+07, 's^-1'), n=1.6, Ea=(27900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1310, + label = "C4H8OOH1-3O2 <=> C4H71-2,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.46e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1311, + label = "C4H8OOH1-3O2 <=> C4H72-1,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1312, + label = "C4H8OOH1-3O2 <=> C4H71-1,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(10900, 's^-1'), n=2.4, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1313, + label = "C4H8OOH1-4O2 <=> C4H72-1,4OOH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.01e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1314, + label = "C4H8OOH1-4O2 <=> C4H71-1,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4800, 's^-1'), n=1.7, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1315, + label = "C4H8OOH2-1O2 <=> C4H72-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1316, + label = "C4H8OOH2-1O2 <=> C4H71-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1317, + label = "C4H8OOH2-1O2 <=> C4H72-1,2OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.76e+08, 's^-1'), n=1.2, Ea=(25700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1318, + label = "C4H8OOH2-3O2 <=> C4H71-2,3OOH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.46e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1319, + label = "C4H8OOH2-3O2 <=> C4H72-2,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+06, 's^-1'), n=1.7, Ea=(26000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1320, + label = "C4H8OOH2-4O2 <=> C4H71-2,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1321, + label = "C4H8OOH2-4O2 <=> C4H72-1,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.01e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1322, + label = "C4H8OOH2-4O2 <=> C4H72-2,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(57.9, 's^-1'), n=2.9, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1323, + label = "C4H71-3,4OOH <=> C4H7O1-3OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.44e+09, 's^-1'), n=0.78, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1324, + label = "C4H71-3,4OOH <=> C4H7O1-4OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+09, 's^-1'), n=0.76, Ea=(11100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1325, + label = "C4H72-3,4OOH <=> C4H7O2-3OOH-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.99e+09, 's^-1'), n=0.815, Ea=(9788.3, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1326, + label = "C4H72-3,4OOH <=> C4H7O1-3OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+09, 's^-1'), n=0.69, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1327, + label = "C4H71-2,4OOH <=> C4H7O1-2OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.35e+10, 's^-1'), n=0.68, Ea=(10800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1328, + label = "C4H71-2,4OOH <=> C4H7O1-4OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+09, 's^-1'), n=0.76, Ea=(11100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1329, + label = "C4H72-1,3OOH <=> C4H7O1-2OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+09, 's^-1'), n=1.06, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1330, + label = "C4H72-1,3OOH <=> C4H7O2-3OOH-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.99e+09, 's^-1'), n=0.815, Ea=(9788.3, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1331, + label = "C4H72-1,4OOH <=> C4H7O1-2OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+09, 's^-1'), n=1.06, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1332, + label = "C4H72-1,4OOH <=> C4H7O1-3OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+09, 's^-1'), n=0.69, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1333, + label = "C4H71-2,3OOH <=> C4H7O1-2OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.35e+10, 's^-1'), n=0.68, Ea=(10800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1334, + label = "C4H71-2,3OOH <=> C4H7O1-3OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.44e+09, 's^-1'), n=0.78, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1335, + label = "C4H71-3,4OOH => C2H4 + OH + HO2CH2CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.23e+09, 's^-1'), n=1.3, Ea=(24900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1336, + label = "C4H72-3,4OOH <=> C4H72-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.568e+11, 's^-1'), n=0.538, Ea=(15324.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1337, + label = "C4H71-1,2OOH <=> NC4KET12 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1338, + label = "C4H71-2,4OOH <=> C4H71-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.67e+11, 's^-1'), n=0.5, Ea=(15800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1339, + label = "C4H72-1,3OOH <=> C4H72-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.568e+11, 's^-1'), n=0.538, Ea=(15324.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1340, + label = "C4H72-1,3OOH <=> C4H71-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+09, 's^-1'), n=0.95, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1341, + label = "C4H71-1,3OOH <=> NC4KET13 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1342, + label = "C4H72-1,4OOH <=> C4H71-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.568e+11, 's^-1'), n=0.538, Ea=(15324.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1343, + label = "C4H72-1,2OOH <=> NC4KET21 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1344, + label = "C4H71-2,3OOH <=> C4H71-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+09, 's^-1'), n=0.95, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1345, + label = "C4H72-1,4OOH <=> C4H72-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.67e+11, 's^-1'), n=0.5, Ea=(15800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1346, + label = "C4H71-1,4OOH <=> NC4KET14 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1347, + label = "C4H72-2,3OOH <=> NC4KET23 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1348, + label = "C4H72-2,4OOH <=> NC4KET24 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1349, + label = "C4H72-1OOH => CH2O + C3H5-S + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1350, + label = "C4H71-4OOH => CH2O + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1351, + label = "C4H71-3OOH => C2H3CHO + CH3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1352, + label = "C4H71-3OOH => CH3CHO + C2H3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1353, + label = "NC4KET12 => C2H5CHO + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1354, + label = "NC4KET13 => CH3CHO + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1355, + label = "NC4KET14 => CH2CH2CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1356, + label = "NC4KET21 => CH2O + C2H5CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1357, + label = "NC4KET23 => CH3CHO + CH3CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1358, + label = "NC4KET24 => CH2O + CH3COCH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1359, + label = "C2H5COCH3 + OH <=> CH2CH2COCH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.55e+09, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1360, + label = "C2H5COCH3 + OH <=> CH3CHCOCH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.45e+11, 'cm^3/(mol*s)'), n=0, Ea=(-228, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1361, + label = "C2H5COCH3 + OH <=> C2H5COCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1192, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1362, + label = "C2H5COCH3 + HO2 <=> CH2CH2COCH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1363, + label = "C2H5COCH3 + HO2 <=> CH3CHCOCH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(8698, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1364, + label = "C2H5COCH3 + HO2 <=> C2H5COCH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(14690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1365, + label = "C2H5COCH3 + O <=> CH2CH2COCH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.25e+13, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1366, + label = "C2H5COCH3 + O <=> CH3CHCOCH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.07e+13, 'cm^3/(mol*s)'), n=0, Ea=(3400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1367, + label = "C2H5COCH3 + O <=> C2H5COCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(5962, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1368, + label = "C2H5COCH3 + H <=> CH2CH2COCH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.16e+06, 'cm^3/(mol*s)'), n=2, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1369, + label = "C2H5COCH3 + H <=> CH3CHCOCH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.46e+06, 'cm^3/(mol*s)'), n=2, Ea=(3200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1370, + label = "C2H5COCH3 + H <=> C2H5COCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(6357, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1371, + label = "C2H5COCH3 + O2 <=> CH2CH2COCH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.05e+13, 'cm^3/(mol*s)'), n=0, Ea=(51310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1372, + label = "C2H5COCH3 + O2 <=> CH3CHCOCH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(41970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1373, + label = "C2H5COCH3 + O2 <=> C2H5COCH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.05e+13, 'cm^3/(mol*s)'), n=0, Ea=(49150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1374, + label = "C2H5COCH3 + CH3 <=> CH2CH2COCH3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(31.9, 'cm^3/(mol*s)'), n=3.17, Ea=(7172, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1375, + label = "C2H5COCH3 + CH3 <=> CH3CHCOCH3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.74, 'cm^3/(mol*s)'), n=3.46, Ea=(3680, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1376, + label = "C2H5COCH3 + CH3 <=> C2H5COCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.62e+11, 'cm^3/(mol*s)'), n=0, Ea=(9630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1377, + label = "C2H5COCH3 + CH3O <=> CH2CH2COCH3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.17e+11, 'cm^3/(mol*s)'), n=0, Ea=(6460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1378, + label = "C2H5COCH3 + CH3O <=> CH3CHCOCH3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+11, 'cm^3/(mol*s)'), n=0, Ea=(2771, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1379, + label = "C2H5COCH3 + CH3O <=> C2H5COCH2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.17e+11, 'cm^3/(mol*s)'), n=0, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1380, + label = "C2H5COCH3 + CH3O2 <=> CH2CH2COCH3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(19380, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1381, + label = "C2H5COCH3 + CH3O2 <=> CH3CHCOCH3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(15250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1382, + label = "C2H5COCH3 + CH3O2 <=> C2H5COCH2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(17580, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1383, + label = "C2H5COCH3 + C2H3 <=> CH2CH2COCH3 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1384, + label = "C2H5COCH3 + C2H3 <=> CH3CHCOCH3 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(3400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1385, + label = "C2H5COCH3 + C2H3 <=> C2H5COCH2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(6.15e+10, 'cm^3/(mol*s)'), n=0, Ea=(4278, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1386, + label = "C2H5COCH3 + C2H5 <=> CH2CH2COCH3 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1387, + label = "C2H5COCH3 + C2H5 <=> CH3CHCOCH3 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+10, 'cm^3/(mol*s)'), n=0, Ea=(8600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1388, + label = "C2H5COCH3 + C2H5 <=> C2H5COCH2 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(11600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1389, + label = "CH3CHCOCH3 + O2 <=> CH3CHOOCOCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1390, + label = "CH3CHOOCOCH3 <=> CH2CHOOHCOCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(8.9e+12, 's^-1'), n=0, Ea=(29700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1391, + label = "C2H3COCH3 + HO2 <=> CH2CHOOHCOCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1392, + label = "CH2CH2COCH3 <=> C2H4 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1393, + label = "C2H5COCH2 <=> CH2CO + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(35000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1394, + label = "C2H3COCH3 + H <=> CH3CHCOCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1395, + label = "CH3CHCO + CH3 <=> CH3CHCOCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1396, + label = "NC3H7CHO + O2 <=> NC3H7CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37560, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1397, + label = "NC3H7CHO + OH <=> NC3H7CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+06, 'cm^3/(mol*s)'), n=1.8, Ea=(-1300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1398, + label = "NC3H7CHO + H <=> NC3H7CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.14e+09, 'cm^3/(mol*s)'), + n = 1.12, + Ea = (2320, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1399, + label = "NC3H7CHO + O <=> NC3H7CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.94e+12, 'cm^3/(mol*s)'), n=0, Ea=(1868, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1400, + label = "NC3H7CHO + HO2 <=> NC3H7CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(40900, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1401, + label = "NC3H7CHO + CH3 <=> NC3H7CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00289, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (3210, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1402, + label = "NC3H7CHO + CH3O <=> NC3H7CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(3300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1403, + label = "NC3H7CHO + CH3O2 <=> NC3H7CO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(40900, 'cm^3/(mol*s)'), n=2.5, Ea=(10200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1404, + label = "NC3H7CHO + OH <=> C3H6CHO-3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.28e+09, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1405, + label = "NC3H7CHO + OH <=> C3H6CHO-2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.68e+07, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-35, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1406, + label = "NC3H7CHO + OH <=> C3H6CHO-1 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(552, 'cm^3/(mol*s)'), n=3.12, Ea=(-1176, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1407, + label = "NC3H7CHO + HO2 <=> C3H6CHO-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(23790, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1408, + label = "NC3H7CHO + HO2 <=> C3H6CHO-2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1409, + label = "NC3H7CHO + HO2 <=> C3H6CHO-1 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.44e+12, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (17880, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1410, + label = "NC3H7CHO + CH3O2 <=> C3H6CHO-3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(23790, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1411, + label = "NC3H7CHO + CH3O2 <=> C3H6CHO-2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1412, + label = "NC3H7CHO + CH3O2 <=> C3H6CHO-1 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.44e+12, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (17880, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1413, + label = "NC3H7CO <=> NC3H7 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1414, + label = "C3H6CHO-3 <=> C2H4 + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.4e+11, 's^-1'), n=0, Ea=(21970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1415, + label = "C2H5CHCO + H <=> C3H6CHO-1", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1416, + label = "C2H3CHO + CH3 <=> C3H6CHO-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1417, + label = "CH3CHCHCHO + H <=> C3H6CHO-2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(2900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1418, + label = "C3H6 + HCO <=> C3H6CHO-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(6000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1419, + label = "C2H5CHCO + OH <=> NC3H7 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.73e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1420, + label = "C2H5CHCO + H <=> NC3H7 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(1459, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1421, + label = "C2H5CHCO + O <=> C3H6 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1423, + label = "CH3CHCHCHO + HO2 <=> CH3CHCHCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1424, + label = "CH3CHCHCHO + O2 <=> CH3CHCHCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(37600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1425, + label = "C2H3COCH3 + OH <=> CH3CHO + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1426, + label = "C2H3COCH3 + OH => CH2CO + C2H3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1192, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1427, + label = "C2H3COCH3 + HO2 => CH2CHO + CH3CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.03e+09, 'cm^3/(mol*s)'), n=0, Ea=(7949, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1428, + label = "C2H3COCH3 + HO2 => CH2CO + C2H3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1429, + label = "C2H3COCH3 + CH3O2 => CH2CHO + CH3CO + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.97e+11, 'cm^3/(mol*s)'), n=0, Ea=(17050, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1430, + label = "C2H3COCH3 + CH3O2 => CH2CO + C2H3 + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(17580, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1431, + label = "IC4H10 <=> CH3 + IC3H7", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.52e+31, 's^-1'), n=-4.102, Ea=(91495, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.41e+19, 'cm^3/(mol*s)'), n=0, Ea=(52576, 'cal/mol'), T0=(1, 'K')), + alpha = 0.3662, + T3 = (815.3, 'K'), + T1 = (60.79, 'K'), + T2 = (1e+20, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 1432, + label = "IC4H10 <=> TC4H9 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.51e+98, 's^-1'), n=-23.81, Ea=(145300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1433, + label = "IC4H10 <=> IC4H9 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.85e+95, 's^-1'), n=-23.11, Ea=(147600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1434, + label = "IC4H10 + H <=> TC4H9 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(602000, 'cm^3/(mol*s)'), n=2.4, Ea=(2583, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1435, + label = "IC4H10 + H <=> IC4H9 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+06, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (6756, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1436, + label = "IC4H10 + CH3 <=> TC4H9 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.46, Ea=(4598, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1437, + label = "IC4H10 + CH3 <=> IC4H9 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1438, + label = "IC4H10 + OH <=> TC4H9 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (29250, 'cm^3/(mol*s)'), + n = 2.531, + Ea = (-1659, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1439, + label = "IC4H10 + OH <=> IC4H9 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (66540, 'cm^3/(mol*s)'), + n = 2.665, + Ea = (-168.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1440, + label = "IC4H10 + C2H5 <=> IC4H9 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+12, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1441, + label = "IC4H10 + C2H5 <=> TC4H9 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1442, + label = "IC4H10 + HO2 <=> IC4H9 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(61.2, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1443, + label = "IC4H10 + HO2 <=> TC4H9 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(433.2, 'cm^3/(mol*s)'), n=3.01, Ea=(12090, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1444, + label = "IC4H10 + O <=> TC4H9 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (196800, 'cm^3/(mol*s)'), + n = 2.402, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1445, + label = "IC4H10 + O <=> IC4H9 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.046e+07, 'cm^3/(mol*s)'), + n = 2.034, + Ea = (5136, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1446, + label = "IC4H10 + CH3O <=> IC4H9 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1447, + label = "IC4H10 + CH3O <=> TC4H9 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+10, 'cm^3/(mol*s)'), n=0, Ea=(2800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1448, + label = "IC4H10 + O2 <=> IC4H9 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(52290, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1449, + label = "IC4H10 + O2 <=> TC4H9 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(48200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1450, + label = "IC4H10 + CH3O2 <=> IC4H9 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.079, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1451, + label = "IC4H10 + C2H5O2 <=> IC4H9 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1452, + label = "IC4H10 + CH3CO3 <=> IC4H9 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1453, + label = "IC4H10 + NC3H7O2 <=> IC4H9 + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1454, + label = "IC4H10 + IC3H7O2 <=> IC4H9 + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1455, + label = "IC4H10 + IC4H9O2 <=> IC4H9 + IC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1456, + label = "IC4H10 + TC4H9O2 <=> IC4H9 + TC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.55e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1457, + label = "IC4H10 + O2CHO <=> IC4H9 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.52e+13, 'cm^3/(mol*s)'), n=0, Ea=(20440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1458, + label = "IC4H10 + O2CHO <=> TC4H9 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1459, + label = "IC4H10 + SC4H9O2 <=> IC4H9 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.25e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1460, + label = "IC4H10 + SC4H9O2 <=> TC4H9 + SC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1461, + label = "IC4H10 + PC4H9O2 <=> IC4H9 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.25e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1462, + label = "IC4H10 + PC4H9O2 <=> TC4H9 + PC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1463, + label = "IC4H10 + CH3O2 <=> TC4H9 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(136.6, 'cm^3/(mol*s)'), n=3.12, Ea=(13190, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1464, + label = "IC4H10 + C2H5O2 <=> TC4H9 + C2H5O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1465, + label = "IC4H10 + CH3CO3 <=> TC4H9 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1466, + label = "IC4H10 + NC3H7O2 <=> TC4H9 + NC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1467, + label = "IC4H10 + IC3H7O2 <=> TC4H9 + IC3H7O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1468, + label = "IC4H10 + IC4H9O2 <=> TC4H9 + IC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1469, + label = "IC4H10 + TC4H9O2 <=> TC4H9 + TC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1470, + label = "IC4H10 + IC4H9 <=> TC4H9 + IC4H10", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(7900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1471, + label = "IC4H9 + HO2 <=> IC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1472, + label = "TC4H9 + HO2 <=> TC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1473, + label = "CH3O2 + IC4H9 <=> CH3O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1474, + label = "CH3O2 + TC4H9 <=> CH3O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1475, + label = "IC4H9 <=> TC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(3.56e+10, 's^-1'), n=0.88, Ea=(34600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1476, + label = "TC4H9 + O2 <=> IC4H8 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.837, 'cm^3/(mol*s)'), n=3.59, Ea=(11960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1477, + label = "IC4H9 + O2 <=> IC4H8 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1478, + label = "NC3H7O2 + IC4H9 <=> NC3H7O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1479, + label = "NC3H7O2 + TC4H9 <=> NC3H7O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1480, + label = "NC3H7O2 + IC4H7 <=> NC3H7O + IC4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1481, + label = "SC4H9O2 + IC4H9 <=> SC4H9O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1482, + label = "SC4H9O2 + TC4H9 <=> SC4H9O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1483, + label = "PC4H9O2 + IC4H9 <=> PC4H9O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1484, + label = "PC4H9O2 + TC4H9 <=> PC4H9O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1485, + label = "PC4H9O2 + IC4H7 <=> PC4H9O + IC4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1486, + label = "SC4H9O2 + IC4H7 <=> SC4H9O + IC4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1487, + label = "IC4H9O2 + C4H10 <=> IC4H9O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1488, + label = "TC4H9O2 + C4H10 <=> TC4H9O2H + SC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1489, + label = "IC4H9O2 + C4H10 <=> IC4H9O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1490, + label = "TC4H9O2 + C4H10 <=> TC4H9O2H + PC4H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1491, + label = "IC3H7O2 + IC4H9 <=> IC3H7O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1492, + label = "IC3H7O2 + TC4H9 <=> IC3H7O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1493, + label = "IC3H7O2 + IC4H7 <=> IC3H7O + IC4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1494, + label = "IC4H9O2 + C3H6 <=> IC4H9O2H + C3H5-A", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0535, 'cm^3/(mol*s)'), + n = 4.207, + Ea = (13288.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1495, + label = "TC4H9O2 + C3H6 <=> TC4H9O2H + C3H5-A", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0535, 'cm^3/(mol*s)'), + n = 4.207, + Ea = (13288.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1496, + label = "IC4H9O2 + IC4H8 <=> IC4H9O2H + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1497, + label = "TC4H9O2 + IC4H8 <=> TC4H9O2H + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1498, + label = "PC4H9O2 + IC4H8 <=> PC4H9O2H + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1499, + label = "SC4H9O2 + IC4H8 <=> SC4H9O2H + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1500, + label = "IC3H7O2 + IC4H8 <=> IC3H7O2H + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1501, + label = "NC3H7O2 + IC4H8 <=> NC3H7O2H + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1502, + label = "IC4H9O2 + C4H8-1 <=> IC4H9O2H + C4H71-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1503, + label = "TC4H9O2 + C4H8-1 <=> TC4H9O2H + C4H71-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1504, + label = "IC4H9O2 + C4H8-2 <=> IC4H9O2H + C4H71-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1505, + label = "TC4H9O2 + C4H8-2 <=> TC4H9O2H + C4H71-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1506, + label = "CC4H8O + OH => CH2O + C3H5-A + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1507, + label = "CC4H8O + H => CH2O + C3H5-A + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.51e+07, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1508, + label = "CC4H8O + O => CH2O + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.124e+14, 'cm^3/(mol*s)'), n=0, Ea=(5200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1509, + label = "CC4H8O + HO2 => CH2O + C3H5-A + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1510, + label = "CC4H8O + CH3O2 => CH2O + C3H5-A + CH3O2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1511, + label = "CC4H8O + CH3 => CH2O + C3H5-A + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1512, + label = "C2H4 + TC4H9O2 <=> C2H3 + TC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.59, 'cm^3/(mol*s)'), n=3.754, Ea=(27132, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1513, + label = "TC4H9O2 + CH4 <=> TC4H9O2H + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1514, + label = "H2 + TC4H9O2 <=> H + TC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1515, + label = "TC4H9O2 + C2H6 <=> TC4H9O2H + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1516, + label = "TC4H9O2 + C3H8 <=> TC4H9O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1517, + label = "TC4H9O2 + C3H8 <=> TC4H9O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1518, + label = "TC4H9O2 + CH3OH <=> TC4H9O2H + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1519, + label = "TC4H9O2 + C2H5OH <=> TC4H9O2H + PC2H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1520, + label = "TC4H9O2 + C2H5OH <=> TC4H9O2H + SC2H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1521, + label = "IC4H9O2 + CH3CHO <=> IC4H9O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1522, + label = "TC4H9O2 + CH3CHO <=> TC4H9O2H + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1523, + label = "IC4H9O2 + C2H3CHO <=> IC4H9O2H + C2H3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1524, + label = "TC4H9O2 + C2H3CHO <=> TC4H9O2H + C2H3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1525, + label = "IC4H9O2 + C2H5CHO <=> IC4H9O2H + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1526, + label = "TC4H9O2 + C2H5CHO <=> TC4H9O2H + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(13600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1527, + label = "IC4H9O2 + HO2 <=> IC4H9O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1528, + label = "TC4H9O2 + HO2 <=> TC4H9O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1529, + label = "IC4H9O2 + H2O2 <=> IC4H9O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1530, + label = "TC4H9O2 + H2O2 <=> TC4H9O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1531, + label = "IC4H9O2 + CH2O <=> IC4H9O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1532, + label = "TC4H9O2 + CH2O <=> TC4H9O2H + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+11, 'cm^3/(mol*s)'), n=0, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1533, + label = "IC4H9O2 + CH3O2 => IC4H9O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1534, + label = "TC4H9O2 + CH3O2 => TC4H9O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1535, + label = "IC4H9O2 + C2H5O2 => IC4H9O + C2H5O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1536, + label = "TC4H9O2 + C2H5O2 => TC4H9O + C2H5O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1537, + label = "IC4H9O2 + CH3CO3 => IC4H9O + CH3CO2 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1538, + label = "TC4H9O2 + CH3CO3 => TC4H9O + CH3CO2 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1539, + label = "IC4H9O2 + IC4H9O2 => O2 + IC4H9O + IC4H9O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1540, + label = "IC4H9O2 + TC4H9O2 => IC4H9O + TC4H9O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1541, + label = "TC4H9O2 + TC4H9O2 => O2 + TC4H9O + TC4H9O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1542, + label = "IC4H9O2 + PC4H9O2 => IC4H9O + PC4H9O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1543, + label = "TC4H9O2 + PC4H9O2 => TC4H9O + PC4H9O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1544, + label = "IC4H9O2 + SC4H9O2 => IC4H9O + SC4H9O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1545, + label = "TC4H9O2 + SC4H9O2 => TC4H9O + SC4H9O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1546, + label = "IC4H9O2 + NC3H7O2 => IC4H9O + NC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1547, + label = "TC4H9O2 + NC3H7O2 => TC4H9O + NC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1548, + label = "IC4H9O2 + IC3H7O2 => IC4H9O + IC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1549, + label = "TC4H9O2 + IC3H7O2 => TC4H9O + IC3H7O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1550, + label = "IC4H9O2 + HO2 => IC4H9O + OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1551, + label = "TC4H9O2 + HO2 => TC4H9O + OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1552, + label = "IC4H9O2 + CH3 <=> IC4H9O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1553, + label = "IC4H9O2 + C2H5 <=> IC4H9O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1554, + label = "IC4H9O2 + IC3H7 <=> IC4H9O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1555, + label = "IC4H9O2 + NC3H7 <=> IC4H9O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1556, + label = "IC4H9O2 + PC4H9 <=> IC4H9O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1557, + label = "IC4H9O2 + SC4H9 <=> IC4H9O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1558, + label = "IC4H9O2 + IC4H9 <=> IC4H9O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1559, + label = "IC4H9O2 + TC4H9 <=> IC4H9O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1560, + label = "IC4H9O2 + C3H5-A <=> IC4H9O + C3H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1561, + label = "IC4H9O2 + C4H71-3 <=> IC4H9O + C4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1562, + label = "IC4H9O2 + IC4H7 <=> IC4H9O + IC4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1563, + label = "TC4H9O2 + CH3 <=> TC4H9O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1564, + label = "TC4H9O2 + C2H5 <=> TC4H9O + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1565, + label = "TC4H9O2 + IC3H7 <=> TC4H9O + IC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1566, + label = "TC4H9O2 + NC3H7 <=> TC4H9O + NC3H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1567, + label = "TC4H9O2 + PC4H9 <=> TC4H9O + PC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1568, + label = "TC4H9O2 + SC4H9 <=> TC4H9O + SC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1569, + label = "TC4H9O2 + IC4H9 <=> TC4H9O + IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1570, + label = "TC4H9O2 + TC4H9 <=> TC4H9O + TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1571, + label = "TC4H9O2 + C3H5-A <=> TC4H9O + C3H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1572, + label = "TC4H9O2 + C4H71-3 <=> TC4H9O + C4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1573, + label = "IC4H9O2 + C2H4 <=> IC4H9O2H + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(8.59, 'cm^3/(mol*s)'), n=3.754, Ea=(27132, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1574, + label = "IC4H9O2 + CH4 <=> IC4H9O2H + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1575, + label = "H2 + IC4H9O2 <=> H + IC4H9O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(26030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1576, + label = "IC4H9O2 + C2H6 <=> IC4H9O2H + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1577, + label = "IC4H9O2 + C3H8 <=> IC4H9O2H + IC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1578, + label = "IC4H9O2 + C3H8 <=> IC4H9O2H + NC3H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1579, + label = "IC4H9O2 + CH3OH <=> IC4H9O2H + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1580, + label = "IC4H9O2 + C2H5OH <=> IC4H9O2H + PC2H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(19360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1581, + label = "IC4H9O2 + C2H5OH <=> IC4H9O2H + SC2H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1582, + label = "IC4H9O2H <=> IC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1583, + label = "TC4H9O2H <=> TC4H9O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.95e+15, 's^-1'), n=0, Ea=(42540, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1584, + label = "IC4H9O + HO2 <=> IC3H7CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1585, + label = "IC4H9O + OH <=> IC3H7CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1586, + label = "IC4H9O + CH3 <=> IC3H7CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1587, + label = "IC4H9O + O <=> IC3H7CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1588, + label = "IC4H9O + H <=> IC3H7CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1589, + label = "IC3H7CHO + H <=> IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(5860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1590, + label = "CH2O + IC3H7 <=> IC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(2330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1591, + label = "CH3COCH3 + CH3 <=> TC4H9O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(11900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1592, + label = "IC4H9O + O2 <=> IC3H7CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.93e+11, 'cm^3/(mol*s)'), n=0, Ea=(1660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1593, + label = "TC4H9O + O2 <=> IC4H8O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(4700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1594, + label = "IC4H8O <=> IC3H7CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.18e+13, 's^-1'), n=0, Ea=(52720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1595, + label = "IC4H8O + OH <=> IC3H6CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1596, + label = "IC4H8O + H <=> IC3H6CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1597, + label = "IC4H8O + HO2 <=> IC3H6CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1598, + label = "IC4H8O + CH3O2 <=> IC3H6CHO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1599, + label = "IC4H8O + CH3 <=> IC3H6CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1600, + label = "IC4H8O + O <=> IC3H6CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1601, + label = "TC3H6CHO + H <=> IC3H7CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1602, + label = "IC3H7 + HCO <=> IC3H7CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1603, + label = "IC3H7CHO + HO2 <=> IC3H7CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1604, + label = "IC3H7CHO + HO2 <=> TC3H6CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+10, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1605, + label = "IC3H7CHO + CH3 <=> IC3H7CO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.98e+12, 'cm^3/(mol*s)'), n=0, Ea=(8700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1606, + label = "IC3H7CHO + O <=> IC3H7CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+12, 'cm^3/(mol*s)'), n=0, Ea=(1389, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1607, + label = "IC3H7CHO + O2 <=> IC3H7CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(37600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1608, + label = "IC3H7CHO + OH <=> IC3H7CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.69e+10, 'cm^3/(mol*s)'), + n = 0.76, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1609, + label = "IC3H7CHO + OH <=> TC3H6CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.684e+12, 'cm^3/(mol*s)'), n=0, Ea=(-781, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1610, + label = "IC3H7CHO + H <=> IC3H7CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1611, + label = "IC3H7CHO + OH <=> IC3H6CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1612, + label = "IC3H7CHO + HO2 <=> IC3H6CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(27400, 'cm^3/(mol*s)'), n=2.55, Ea=(15500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1613, + label = "IC3H7CHO + CH3O2 <=> IC3H6CHO + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(47600, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1614, + label = "IC3H7 + CO <=> IC3H7CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(4810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1615, + label = "C2H3CHO + CH3 <=> IC3H6CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1616, + label = "IC4H8OOH-TO2 <=> IC4KETIT + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 's^-1'), n=0, Ea=(31500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1617, + label = "IC4H8OOH-TO2 <=> TIC4H7Q2-I", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 's^-1'), n=0, Ea=(34500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1618, + label = "CH2O2H <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+14, 's^-1'), n=0, Ea=(1500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1619, + label = "IC4H8O2H-T <=> IC4H8O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+12, 's^-1'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1620, + label = "TC3H6CHO + CH2O <=> IC3H7CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.52e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (18190, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1621, + label = "TC3H6CHO + IC4H8 <=> IC3H7CHO + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1622, + label = "IC3H6CO + OH <=> IC3H7 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.73e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1623, + label = "TC3H6CHO + OH <=> TC3H6OHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1624, + label = "C3H6OH2-1 + HCO <=> TC3H6OHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1625, + label = "CH3COCH3 + H <=> C3H6OH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1626, + label = "C2H5CHO + H <=> C3H6OH1-2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(9500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1627, + label = "IC3H5OH + H <=> C3H6OH2-1", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.25e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (4020, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1628, + label = "C3H5-T + OH <=> IC3H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1629, + label = "TC3H6CHO + O2 <=> TC3H6O2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+17, 'cm^3/(mol*s)'), n=-2.1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1630, + label = "TC3H6O2CHO <=> IC3H5O2HCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 's^-1'), n=0, Ea=(29880, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1631, + label = "TC3H6O2CHO <=> TC3H6O2HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0, Ea=(25750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1632, + label = "IC3H5CHO + HO2 <=> IC3H5O2HCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.23e+11, 'cm^3/(mol*s)'), n=0, Ea=(10600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1633, + label = "C3H6OH2-1 + O2 <=> CH3COCH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1634, + label = "C3H6OH1-2 + O2 <=> C2H5CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1635, + label = "IC3H6CO + OH <=> C3H6OH2-1 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1636, + label = "TC3H6CHO + HO2 <=> IC3H7CHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.675e+12, 'cm^3/(mol*s)'), n=0, Ea=(1310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1637, + label = "TC3H6CHO + CH3 <=> IC3H5CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (-131, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1638, + label = "TC4H8CHO <=> IC3H5CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 's^-1'), n=0, Ea=(26290, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1639, + label = "TC4H8CHO <=> IC4H8 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.52e+12, 's^-1'), n=0, Ea=(20090, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1640, + label = "TC4H8CHO + O2 <=> O2C4H8CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1641, + label = "O2C4H8CHO <=> O2HC4H8CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+11, 's^-1'), n=0, Ea=(15360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1642, + label = "IC4H8O2H-T + CO <=> O2HC4H8CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(4809, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1643, + label = "IC4H7O + IC4H8 <=> IC4H7OH + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1644, + label = "IC4H6OH + HO2 => CH2CCH2OH + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.446e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1645, + label = "IC4H8 + CH2CCH2OH <=> IC4H7 + C3H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1646, + label = "CH2CCH2OH + H2O2 <=> C3H5OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+09, 'cm^3/(mol*s)'), n=0, Ea=(2583, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1647, + label = "C3H5OH + OH <=> CH2CCH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.06e+12, 'cm^3/(mol*s)'), n=0, Ea=(5960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1648, + label = "C3H5OH + H <=> CH2CCH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(390000, 'cm^3/(mol*s)'), n=2.5, Ea=(5821, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1649, + label = "C3H5OH + O2 <=> CH2CCH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(60690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1650, + label = "C3H5OH + CH3 <=> CH2CCH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(8030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1651, + label = "CH2CCH2OH + CH3 <=> IC4H7OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1652, + label = "CH2CCH2OH + H <=> C3H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1653, + label = "CH2CCH2OH + O2 => CH2OH + CO + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4.335e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1654, + label = "CH2CCH2OH <=> C2H2 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.163e+40, 's^-1'), n=-8.31, Ea=(45110, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1655, + label = "C3H5-A + C2H2 <=> CdCCdCCJ", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(6883.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1656, + label = "C3H5-A + C2H3 => C5H6 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.6e+35, 'cm^3/(mol*s)'), + n = -14, + Ea = (61137.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1657, + label = "C3H4-A + C3H3 <=> C6H6 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(9990.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1658, + label = "C4H6 + C2H3 => C6H6 + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5.62e+11, 'cm^3/(mol*s)'), n=0, Ea=(3240, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1659, + label = "C4H5-N + C2H2 <=> C6H6 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (5400, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1660, + label = "C4H5-N + C2H3 <=> C6H6 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.84e-13, 'cm^3/(mol*s)'), + n = 7.07, + Ea = (-3611, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1661, + label = "C4H5-2 + C2H2 <=> C6H6 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1662, + label = "C4H5-2 + C2H4 <=> C5H6 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1663, + label = "C6H2 + H <=> C6H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+30, 'cm^3/(mol*s)'), + n = -4.92, + Ea = (10800, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1664, + label = "C6H3 + H <=> C4H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+23, 'cm^3/(mol*s)'), + n = -2.55, + Ea = (10780, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1665, + label = "C6H3 + H <=> L-C6H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.4e+43, 'cm^3/(mol*s)'), + n = -9.01, + Ea = (12120, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1666, + label = "C6H3 + H <=> C6H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1667, + label = "C6H3 + OH <=> C6H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1668, + label = "L-C6H4 + H <=> C6H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+78, 'cm^3/(mol*s)'), + n = -19.72, + Ea = (31400, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1669, + label = "L-C6H4 + H <=> C-C6H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+54, 'cm^3/(mol*s)'), + n = -11.7, + Ea = (34500, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1670, + label = "L-C6H4 + H <=> C6H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.33e+06, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (9240, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1671, + label = "L-C6H4 + OH <=> C6H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1672, + label = "C-C6H4 + H <=> C6H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+60, 'cm^3/(mol*s)'), + n = -13.66, + Ea = (29500, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1673, + label = "C4H3-N + C2H2 <=> L-C6H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = -0.56, + Ea = (10600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1674, + label = "C4H3-N + C2H2 <=> C6H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6e+70, 'cm^3/(mol*s)'), + n = -17.77, + Ea = (31300, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1675, + label = "C4H3-N + C2H2 <=> C-C6H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.9e+46, 'cm^3/(mol*s)'), + n = -10.01, + Ea = (30100, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1676, + label = "C4H3-I + CH3 <=> C5H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1677, + label = "C4H2 + C2H <=> C6H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1678, + label = "C4H2 + C2H <=> C6H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.5e+37, 'cm^3/(mol*s)'), + n = -7.68, + Ea = (7100, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1679, + label = "C4H4 + C2H <=> L-C6H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1680, + label = "C6H5 + H <=> C6H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.6e+75, 'cm^6/(mol^2*s)'), + n = -16.3, + Ea = (7000, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (0.1, 'K'), + T1 = (584.9, 'K'), + T2 = (6113, 'K'), + efficiencies = {'[C-]#[O+]': 1.5, 'C': 2, '[H][H]': 2, 'O=C=O': 2, 'O': 6}, + ), + shortDesc = u"""""", +) + +entry( + index = 1681, + label = "C6H6 + O2 <=> C6H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1682, + label = "C6H6 + O <=> C6H5O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(4530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1683, + label = "C6H6 + O <=> C6H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(14700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1684, + label = "C6H6 + H <=> C6H5 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1685, + label = "C6H6 + CH3 <=> C6H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(7.32e+12, 'cm^3/(mol*s)'), n=0, Ea=(18920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1686, + label = "C6H6 + HO2 <=> C6H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1687, + label = "C6H6 + OH <=> C6H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2, 'cm^3/(mol*s)'), n=4.1, Ea=(-301, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1688, + label = "C6H6 + OH <=> C6H5OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(132, 'cm^3/(mol*s)'), n=3.25, Ea=(5590, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1689, + label = "C6H5 => H + C4H2 + C2H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4.3e+12, 's^-1'), n=0.62, Ea=(77294, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1690, + label = "C6H5 + CH2O <=> C6H6 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(85500, 'cm^3/(mol*s)'), n=2.19, Ea=(38, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1691, + label = "C6H5 + HCO <=> C6H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(85500, 'cm^3/(mol*s)'), n=2.19, Ea=(38, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1692, + label = "C6H5 + HO2 <=> C6H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1693, + label = "C6H5 + O2 <=> C6H5O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(6120, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1694, + label = "C6H5 + O2 <=> O-C6H4O2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(8980, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1695, + label = "C6H5 + O2 <=> C6H5OO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.86e+13, 'cm^3/(mol*s)'), + n = -0.22, + Ea = (-711, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1696, + label = "C6H5OO <=> C6H5O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.27e+15, 's^-1'), n=-0.246, Ea=(38536, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1697, + label = "C6H5O + OH <=> C6H5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1698, + label = "C6H5OO + C6H5OH <=> C6H5OOH + C6H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.33e+11, 'cm^3/(mol*s)'), n=0, Ea=(14000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1699, + label = "C6H5OH + O2 <=> C6H5O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(38800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1700, + label = "C6H5OH + O <=> OC6H4OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(3400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1701, + label = "C6H5OH + H <=> C6H5O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(12400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1702, + label = "C6H5OH + O <=> C6H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(2900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1703, + label = "C6H5OH + OH <=> C6H5O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+08, 'cm^3/(mol*s)'), n=1.4, Ea=(-960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1704, + label = "C6H5OH + HO2 <=> C6H5O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1705, + label = "C6H5OH + CH3 <=> C6H5O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+11, 'cm^3/(mol*s)'), n=0, Ea=(7700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1706, + label = "C6H5OH + C6H5 <=> C6H5O + C6H6", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(4400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1707, + label = "C6H5OH + C3H5-A <=> C6H5O + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1708, + label = "C6H5OH + C4H5-I <=> C6H5O + C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1709, + label = "C6H5OH + H <=> C6H4OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(16000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1710, + label = "C6H5OH + O <=> C6H4OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(14700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1711, + label = "C6H5OH + OH <=> C6H4OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1712, + label = "C6H5OH + HO2 <=> C6H4OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1713, + label = "C6H5OH + CH3 <=> C6H4OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1714, + label = "C6H4OH + O2 <=> OC6H4OH + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(6100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1715, + label = "C6H4OH + H <=> C6H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1716, + label = "OC6H4OH <=> C5H4OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.4e+11, 's^-1'), n=0, Ea=(43800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1717, + label = "C6H5O + H <=> C6H5OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1e+94, 'cm^6/(mol^2*s)'), + n = -21.84, + Ea = (13880, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.043, + T3 = (304.2, 'K'), + T1 = (60000, 'K'), + T2 = (5896, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 1718, + label = "C6H5OH <=> C5H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.31e+15, 's^-1'), n=-0.61, Ea=(74115, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1719, + label = "C6H5O <=> CO + C5H5", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 's^-1'), n=0, Ea=(43900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1720, + label = "C6H5O + H <=> CO + C5H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1721, + label = "C6H5O + O <=> C5H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1722, + label = "C6H5O + O <=> OC6H4OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+10, 'cm^3/(mol*s)'), n=0.47, Ea=(800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1723, + label = "C6H5O + HO2 <=> O-OC6H5OJ + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1724, + label = "P-C6H4O2 + H <=> P-OC6H5OJ", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(9740, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1725, + label = "O-C6H4O2 + H <=> O-OC6H5OJ", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(6960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1726, + label = "C6H5O + O <=> P-C6H4O2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.25e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1727, + label = "C6H5O + O <=> O-C6H4O2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1728, + label = "O-C6H4O2 <=> C5H4O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(40000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1729, + label = "P-C6H4O2 <=> C5H4O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+11, 's^-1'), n=0, Ea=(59000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1730, + label = "P-C6H4O2 + H <=> C5H5O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(4700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1731, + label = "P-C6H4O2 + H <=> P-C6H3O2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(8100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1732, + label = "P-C6H4O2 + O <=> P-C6H3O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(14700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1733, + label = "P-C6H4O2 + OH <=> P-C6H3O2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1734, + label = "P-C6H3O2 + H <=> P-C6H4O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1735, +# label = "P-C6H3O2 + H <=> C2H2 + C2H2 + CO + CO", +# degeneracy = 1, +# kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1736, +# label = "P-C6H3O2 + O => C2H2 + HCCO + CO + CO", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1737, +# label = "P-C6H4O2 + O => CO + CO + C2H2 + CH2CO", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 1738, + label = "C5H5 + H <=> C5H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.4e+80, 'cm^6/(mol^2*s)'), + n = -18.28, + Ea = (12994, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.068, + T3 = (400.7, 'K'), + T1 = (4136, 'K'), + T2 = (5502, 'K'), + efficiencies = {'[C-]#[O+]': 1.5, 'C': 2, '[H][H]': 2, 'O=C=O': 2, 'O': 6}, + ), + shortDesc = u"""""", +) + +entry( + index = 1739, + label = "C5H6 <=> C3H4-A + C2H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.8e+17, 's^-1'), n=0, Ea=(104000, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1e+98, 'cm^3/(mol*s)'), + n = -22.25, + Ea = (126322, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.1441, + T3 = (5.358, 'K'), + T1 = (3284, 'K'), + T2 = (6.71e+09, 'K'), + efficiencies = {'[C-]#[O+]': 1.5, 'C': 2, '[H][H]': 2, 'O=C=O': 2, 'O': 6}, + ), + shortDesc = u"""""", +) + +entry( + index = 1740, + label = "C5H6 + O2 <=> C5H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(37150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1741, + label = "C5H6 + HO2 <=> C5H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.6, Ea=(12900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1742, + label = "C5H6 + OH <=> C5H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.08e+06, 'cm^3/(mol*s)'), n=2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1743, + label = "C5H6 + H <=> C5H5 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(3500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1744, + label = "C5H6 + H <=> C2H2 + C3H5-A", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.548e+37, 'cm^3/(mol*s)'), + n = -6.18, + Ea = (32890, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1745, + label = "C5H6 + O <=> C5H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(48000, 'cm^3/(mol*s)'), n=2.71, Ea=(1100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1746, + label = "C5H6 + C2H3 <=> C5H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.12, 'cm^3/(mol*s)'), n=4, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1747, + label = "C5H6 + C6H5O <=> C5H5 + C6H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.16e+11, 'cm^3/(mol*s)'), n=0, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1748, + label = "C5H6 + CH3 <=> C5H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=4, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1749, + label = "C5H6 + C6H5 <=> C5H5 + C6H6", + degeneracy = 1, + kinetics = Arrhenius(A=(0.1, 'cm^3/(mol*s)'), n=4, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1750, + label = "C5H6 + C5H5 <=> C6H6 + C4H5-N", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+09, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1751, + label = "C5H5 <=> C3H3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.98e+68, 's^-1'), n=-15, Ea=(124900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1752, + label = "C5H5 + O <=> C4H5-N + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+13, 'cm^3/(mol*s)'), + n = -0.17, + Ea = (440, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1753, + label = "C5H5 + O <=> C5H4O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+13, 'cm^3/(mol*s)'), n=-0.02, Ea=(20, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1754, + label = "C5H5 + OH <=> C5H5OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+14, 'cm^3/(mol*s)'), + n = -0.85, + Ea = (-2730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+43, 'cm^3/(mol*s)'), + n = -8.76, + Ea = (18730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+59, 'cm^3/(mol*s)'), + n = -13.08, + Ea = (33450, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1755, + label = "C5H5 + OH <=> C5H4OH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+57, 'cm^3/(mol*s)'), + n = -12.18, + Ea = (48350, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1756, + label = "C5H5 + OH <=> C4H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(4500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1757, + label = "C5H5 + HO2 <=> C5H5O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+29, 'cm^3/(mol*s)'), + n = -4.69, + Ea = (11650, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1758, + label = "C5H5 + O2 <=> C4H4O + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+18, 'cm^3/(mol*s)'), + n = -2.48, + Ea = (10970, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1759, + label = "C4H4O + H <=> C3H5-A + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.6e+13, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (2740, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5.9e+06, 'cm^3/(mol*s)'), n=2, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1760, + label = "C4H4O + O <=> CH2CHO + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+08, 'cm^3/(mol*s)'), n=1.45, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1761, + label = "C4H4O + OH <=> C3H5-A + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1762, + label = "C3H3 + C2H2 <=> C#CCdCCJ", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.11e+72, 'cm^3/(mol*s)'), + n = -18.2, + Ea = (45400, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1763, + label = "C#CCdCCJ <=> C5H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 's^-1'), n=0, Ea=(34058.3, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1764, + label = "C#CCdCCJ + H <=> C5H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1765, + label = "C#CCdCCJ + H <=> C5H6-L", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1766, + label = "C5H6-L + O <=> C#CCdCCJ + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1767, + label = "C5H6-L + OH <=> C#CCdCCJ + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1768, + label = "C5H5OH + H <=> C5H4OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1769, + label = "C5H5OH + H <=> C5H5O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(6094, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1770, + label = "C5H5OH + OH <=> C5H4OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(1731, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1771, + label = "C5H5OH + OH <=> C5H5O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(1697, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1772, + label = "C5H5OH + O <=> C5H4OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1773, + label = "C5H5OH + O <=> C5H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(4683, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1774, + label = "C5H5OH + HO2 <=> C5H4OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3600, 'cm^3/(mol*s)'), n=2.55, Ea=(10531, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1775, + label = "C5H5OH + HO2 <=> C5H5O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(15800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1776, + label = "C5H5O <=> C5H4O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+32, 's^-1'), n=-6.5, Ea=(21220, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1777, + label = "C5H5O <=> C4H5-N + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+79, 's^-1'), n=-19.62, Ea=(66250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1778, + label = "C5H5O <=> CJdCCdCCdO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(14338, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1779, + label = "CJdCCdCCdO <=> CdCCdCCJdO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+11, 's^-1'), n=-1.05, Ea=(4118, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1780, + label = "C4H5-N + CO <=> CdCCdCCJdO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+11, 'cm^3/(mol*s)'), n=0, Ea=(4810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1781, + label = "CJdCCdCCdO <=> C2H2 + CJdCCdO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(43710, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1782, + label = "CJdCCdO <=> C2H3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+09, 's^-1'), n=0.98, Ea=(32100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1783, + label = "C2H2 + HCO <=> CJdCCdO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.77e+06, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (7755, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1784, + label = "C5H4OH + H <=> C5H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1785, + label = "C5H4OH + H <=> C5H4O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(54000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1786, + label = "C5H4OH + O2 <=> C5H4O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1787, + label = "C5H4O => CO + C2H2 + C2H2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.7e+32, 's^-1'), n=-6.76, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+41, 's^-1'), n=-7.87, Ea=(98700, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1788, + label = "C5H4O + H <=> C4H5-N + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+61, 'cm^3/(mol*s)'), + n = -13.27, + Ea = (40810, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1789, + label = "C5H4O + O <=> C4H4 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1790, + label = "C5H4O + H <=> C5H3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(8100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1791, + label = "C5H4O + O <=> C5H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(1470, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1792, + label = "C5H4O + OH <=> C5H3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+08, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (1450, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1793, + label = "C5H3O + H <=> C5H4O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1794, + label = "C5H3O + O2 => CO2 + C2H2 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (9.7e+58, 'cm^3/(mol*s)'), + n = -13.47, + Ea = (38180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1795, + label = "C5H3O => C2H2 + CO + C2H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(51000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1796, + label = "C5H7 <=> CdCCdCCJ", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+15, 's^-1'), n=0, Ea=(39500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1797, + label = "C5H7 + H <=> C5H6 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1798, + label = "C5H7 + O <=> C5H6 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1799, + label = "C5H7 + OH <=> C5H6 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1800, + label = "C5H7 + O2 <=> OC5H7O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.9e+24, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (20000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1801, + label = "C5H6 + H <=> C5H7", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+73, 'cm^3/(mol*s)'), + n = -17.85, + Ea = (31500, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1802, + label = "C5H6 + H <=> CdCCdCCJ", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.16, + Ea = (3100, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1803, + label = "C5H6 + O <=> C5H5O + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.9e+12, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (590, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+12, 'cm^3/(mol*s)'), + n = -0.06, + Ea = (200, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1804, + label = "C5H6 + OH <=> CdCCJCdCOH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+13, 'cm^3/(mol*s)'), + n = -0.07, + Ea = (870, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1805, + label = "C5H6 + HO2 <=> C5H7 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (9530, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1806, + label = "C5H6 + HCO <=> C5H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.08e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1807, + label = "C5H6 + C2H3 <=> C6H6 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+67, 'cm^3/(mol*s)'), + n = -16.08, + Ea = (42460, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1808, + label = "C5H6 + C4H5-I <=> C5H5 + C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1810, + label = "CdCCdCCJ + H <=> CdCCdCC", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+20, 'cm^3/(mol*s)'), + n = -1.6, + Ea = (3020, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1811, + label = "CdCCdCC + H <=> C4H6 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.2e+71, 'cm^3/(mol*s)'), + n = -16.38, + Ea = (51000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1812, + label = "CdCCdCC + H <=> CdCCdCCJ + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+06, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1813, + label = "CdCCdCC + OH <=> CdCCdCCJ + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+06, 'cm^3/(mol*s)'), n=2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1814, + label = "CdCCdCCJ + O2 <=> C2H3CHO + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+36, 'cm^3/(mol*s)'), + n = -7.25, + Ea = (33600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1815, + label = "CdCCdCCJ + H <=> C4H5-N + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+26, 'cm^3/(mol*s)'), + n = -2.18, + Ea = (36770, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1816, + label = "CdCCdCCJ + O <=> C2H3CHO + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1817, + label = "CdCCdCCJ + OH <=> CdCCdCCOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1818, + label = "CdCCdCCJ + O2 <=> CH2CHCHCHO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.2e+10, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (9140, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1819, + label = "CdCCdCCOH + H <=> C4H6 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+34, 'cm^3/(mol*s)'), + n = -6.12, + Ea = (16250, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1820, + label = "OC5H7O + O2 <=> OC4H6O + HOCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (630000, 'cm^3/(mol*s)'), + n = -7.25, + Ea = (33600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1821, + label = "CdCCJCdCOH + O2 <=> HOCdCCdO + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+36, 'cm^3/(mol*s)'), + n = -7.25, + Ea = (33600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1822, + label = "HOCdCCdO + OH <=> HOCdCCJdO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.69e+10, 'cm^3/(mol*s)'), + n = 0.76, + Ea = (-340, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1823, + label = "HOCdCCdO + HO2 <=> HOCdCCJdO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11920, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1824, + label = "HOCdCCdO + CH3 <=> HOCdCCJdO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.98e+12, 'cm^3/(mol*s)'), n=0, Ea=(8700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1825, + label = "HOCdCCdO + O <=> HOCdCCJdO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+12, 'cm^3/(mol*s)'), n=0, Ea=(1389, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1826, + label = "HOCdCCdO + O2 <=> HOCdCCJdO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(40700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1827, + label = "HOCdCCdO + H <=> HOCdCCJdO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1828, + label = "C2H2OH + CO <=> HOCdCCJdO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51e+11, 'cm^3/(mol*s)'), n=0, Ea=(4810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1829, + label = "OC4H6O + H <=> OC4H5O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+10, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (3279, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1830, + label = "OC4H6O + OH <=> OC4H5O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+09, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-447, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1831, + label = "OC4H5O + O2 <=> O2CCHOOJ + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+45, 'cm^3/(mol*s)'), + n = -9.92, + Ea = (20670, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1832, + label = "O2CCHOOJ <=> HOCO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 's^-1'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1833, + label = "CH2CHCHCHO + O2 <=> C2H3CHO + HOCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+36, 'cm^3/(mol*s)'), + n = -7.25, + Ea = (33600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1834, + label = "HOCO <=> CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.003, 0.0296, 0.0987, 0.2961, 0.9869, 2.9607, 9.869, 29.607, 98.69, 296.07, 986.9], 'atm'), + arrhenius = [ + Arrhenius(A=(1.55e-08, 's^-1'), n=2.93, Ea=(8768, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1770, 's^-1'), n=0.34, Ea=(18076, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.02e+13, 's^-1'), n=-1.87, Ea=(22755, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.68e+18, 's^-1'), n=-3.05, Ea=(24323, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+24, 's^-1'), n=-4.63, Ea=(27067, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.54e+26, 's^-1'), n=-5.12, Ea=(27572, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.12e+28, 's^-1'), n=-5.6, Ea=(28535, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.48e+29, 's^-1'), n=-5.7, Ea=(28899, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.89e+31, 's^-1'), n=-6.19, Ea=(30518, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.74e+33, 's^-1'), n=-6.53, Ea=(32068, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.61e+33, 's^-1'), n=-6.29, Ea=(32231, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.3e+32, 's^-1'), n=-5.96, Ea=(32470, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1835, + label = "HOCO <=> CO2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.003, 0.0099, 0.0296, 0.0987, 0.2961, 0.9869, 2.9607, 9.869, 29.607, 98.69, 296.07, 986.9], 'atm'), + arrhenius = [ + Arrhenius(A=(4.758e+18, 's^-1'), n=-3.817, Ea=(17676, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.225e+20, 's^-1'), n=-4.149, Ea=(19037, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.564e+21, 's^-1'), n=-4.434, Ea=(20325, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.107e+24, 's^-1'), n=-5.189, Ea=(22419, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.144e+29, 's^-1'), n=-6.376, Ea=(25233, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+32, 's^-1'), n=-7.037, Ea=(26662, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.069e+36, 's^-1'), n=-8.107, Ea=(29064, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.438e+36, 's^-1'), n=-8.153, Ea=(29336, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.663e+35, 's^-1'), n=-7.919, Ea=(29217, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.723e+38, 's^-1'), n=-8.506, Ea=(31273, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.007e+41, 's^-1'), n=-9.29, Ea=(33966, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.767e+36, 's^-1'), n=-7.832, Ea=(31613, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.897e+38, 's^-1'), n=-8.047, Ea=(34240, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1836, + label = "C6H101-5 + H <=> C6H9-A + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(675200, 'cm^3/(mol*s)'), n=2.36, Ea=(207, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1837, + label = "C6H101-5 + CH3 <=> C6H9-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(7.38, 'cm^3/(mol*s)'), n=3.31, Ea=(4002, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1838, + label = "C6H101-5 + O <=> C6H9-A + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+06, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (1210, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1839, + label = "C6H101-5 + OH <=> C6H9-A + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(55280, 'cm^3/(mol*s)'), n=2.64, Ea=(-1919, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1840, + label = "C4H6 + C2H3 <=> C6H9-A", + degeneracy = 1, + kinetics = Arrhenius(A=(880000, 'cm^3/(mol*s)'), n=2.5, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1841, + label = "C6H101-5 <=> C3H5-A + C3H5-A", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 4, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.07e+47, 's^-1'), n=-9.7, Ea=(72680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.22e+39, 's^-1'), n=-7.3, Ea=(69390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.12e+35, 's^-1'), n=-6, Ea=(67620, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1842, + label = "C3H5-A + C3H5-A <=> C3H4-A + C3H6", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 4, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.77e+40, 'cm^3/(mol*s)'), + n = -9.3, + Ea = (12470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.97e+32, 'cm^3/(mol*s)'), + n = -6.8, + Ea = (9180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.46e+28, 'cm^3/(mol*s)'), + n = -5.5, + Ea = (7410, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1843, + label = "C6H101-5 + O2 <=> C6H9-A + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(38890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1844, + label = "C6H101-5 + H => C3H4-A + C3H5-A + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1845, + label = "C6H101-5 + H <=> C3H5-A + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1846, + label = "CH2 + C3H6 <=> CCYCCC", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.44e+51, 'cm^3/(mol*s)'), + n = -13.12, + Ea = (14153, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.38e+54, 'cm^3/(mol*s)'), + n = -13.55, + Ea = (16473, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.35e+54, 'cm^3/(mol*s)'), + n = -12.97, + Ea = (18862, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.73e+47, 'cm^3/(mol*s)'), + n = -10.78, + Ea = (14232, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.71e+50, 'cm^3/(mol*s)'), + n = -11.22, + Ea = (16720, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.16e+40, 'cm^3/(mol*s)'), + n = -10.5, + Ea = (5428.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.93e+41, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (6188.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.81e+37, 'cm^3/(mol*s)'), + n = -8.55, + Ea = (5521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.26e+37, 'cm^3/(mol*s)'), + n = -8.32, + Ea = (4770.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.68e+35, 'cm^3/(mol*s)'), + n = -7.37, + Ea = (4689.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1847, + label = "CH2 + C3H6 <=> IC4H8", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.82e+57, 'cm^3/(mol*s)'), + n = -14.34, + Ea = (17091, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.84e+59, 'cm^3/(mol*s)'), + n = -14.36, + Ea = (18427, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.13e+58, 'cm^3/(mol*s)'), + n = -13.45, + Ea = (20355, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.48e+52, 'cm^3/(mol*s)'), + n = -11.63, + Ea = (20677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.07e+47, 'cm^3/(mol*s)'), + n = -9.85, + Ea = (22055, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.15e+45, 'cm^3/(mol*s)'), + n = -11.13, + Ea = (6145.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.83e+45, 'cm^3/(mol*s)'), + n = -10.68, + Ea = (6638.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+40, 'cm^3/(mol*s)'), + n = -8.7703, + Ea = (5863.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.27e+32, 'cm^3/(mol*s)'), + n = -6.1375, + Ea = (4317.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.28e+24, 'cm^3/(mol*s)'), + n = -3.4904, + Ea = (2529.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1848, + label = "CH2 + C3H6 <=> IC4H7 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.2e+19, 'cm^3/(mol*s)'), + n = -2.06, + Ea = (1145.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.27e+21, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (2648.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.44e+35, 'cm^3/(mol*s)'), + n = -6.55, + Ea = (13894, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.18e+28, 'cm^3/(mol*s)'), + n = -4.09, + Ea = (14013, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.51e+26, 'cm^3/(mol*s)'), + n = -3.58, + Ea = (18927, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.08e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (-3174.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (137000, 'cm^3/(mol*s)'), + n = 2.15, + Ea = (-3799.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.89e+14, 'cm^3/(mol*s)'), + n = -0.42, + Ea = (1237.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.45e+10, 'cm^3/(mol*s)'), + n = 0.67, + Ea = (750.93, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(181, 'cm^3/(mol*s)'), n=2.97, Ea=(-746.03, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1849, + label = "CH2 + C3H6 <=> C3H5-T + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.77e+19, 'cm^3/(mol*s)'), + n = -1.94, + Ea = (6786.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.68e+19, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (4310.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.16e+24, 'cm^3/(mol*s)'), + n = -3.19, + Ea = (9758.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.89e+24, 'cm^3/(mol*s)'), + n = -3.07, + Ea = (13894, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.36e+29, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (23849, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0.19, + Ea = (-110.41, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.26e+11, 'cm^3/(mol*s)'), + n = 0.54, + Ea = (47.81, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.92e+09, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (599.77, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (1228.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.11e+10, 'cm^3/(mol*s)'), + n = 0.55, + Ea = (5506.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1850, + label = "C3H5-T + CH3 <=> IC4H8", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.93e+61, 'cm^3/(mol*s)'), + n = -14.91, + Ea = (19559, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.49e+58, 'cm^3/(mol*s)'), + n = -13.81, + Ea = (20442, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.74e+55, 'cm^3/(mol*s)'), + n = -12.62, + Ea = (21930, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.7e+50, 'cm^3/(mol*s)'), + n = -10.88, + Ea = (22198, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.07e+48, 'cm^3/(mol*s)'), + n = -9.9, + Ea = (24315, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.78e+46, 'cm^3/(mol*s)'), + n = -11.15, + Ea = (7331.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.86e+40, 'cm^3/(mol*s)'), + n = -8.97, + Ea = (6234.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.24e+33, 'cm^3/(mol*s)'), + n = -6.71, + Ea = (4848.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.28e+27, 'cm^3/(mol*s)'), + n = -4.53, + Ea = (3329.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.4e+23, 'cm^3/(mol*s)'), + n = -3.31, + Ea = (2521.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1851, + label = "C3H5-T + CH3 <=> IC4H7 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.12e+29, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (7995.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.86e+30, 'cm^3/(mol*s)'), + n = -5.03, + Ea = (11287, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+29, 'cm^3/(mol*s)'), + n = -4.57, + Ea = (14443, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.32e+30, 'cm^3/(mol*s)'), + n = -4.54, + Ea = (19255, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.16e+28, 'cm^3/(mol*s)'), + n = -4.03, + Ea = (23821, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.73e+15, 'cm^3/(mol*s)'), + n = -0.77, + Ea = (1195.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.06e+13, 'cm^3/(mol*s)'), + n = -0.074, + Ea = (1428.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.48e+10, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (1421.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+06, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (1056.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.137, 'cm^3/(mol*s)'), + n = 3.91, + Ea = (-353.55, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1852, + label = "IC4H7 + H <=> IC4H8", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2e+64, 'cm^3/(mol*s)'), + n = -15.02, + Ea = (23890, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+61, 'cm^3/(mol*s)'), + n = -13.84, + Ea = (24846, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+58, 'cm^3/(mol*s)'), + n = -12.7, + Ea = (25947, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.68e+53, 'cm^3/(mol*s)'), + n = -11.13, + Ea = (25910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.89e+44, 'cm^3/(mol*s)'), + n = -8.62, + Ea = (22842, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.85e+40, 'cm^3/(mol*s)'), + n = -8.58, + Ea = (6466.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.37e+34, 'cm^3/(mol*s)'), + n = -6.64, + Ea = (5193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.06e+29, 'cm^3/(mol*s)'), + n = -5.1, + Ea = (4171.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.77e+25, 'cm^3/(mol*s)'), + n = -3.68, + Ea = (3143.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+21, 'cm^3/(mol*s)'), + n = -2.16, + Ea = (1916.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1853, + label = "IC4H8 <=> CCYCCC", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.26e+64, 's^-1'), n=-15.57, Ea=(95033, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.94e+67, 's^-1'), n=-16.19, Ea=(100780, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.14e+68, 's^-1'), n=-16.15, Ea=(105890, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e+66, 's^-1'), n=-15.301, Ea=(109000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+62, 's^-1'), n=-13.64, Ea=(110210, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.84e+41, 's^-1'), n=-9.62, Ea=(79528, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.07e+44, 's^-1'), n=-10.21, Ea=(82671, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+47, 's^-1'), n=-10.56, Ea=(85502, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.33e+39, 's^-1'), n=-7.98, Ea=(83303, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.97e+31, 's^-1'), n=-5.6, Ea=(80987, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1854, + label = "CCYCCC <=> IC4H7 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.33e+63, 's^-1'), n=-14.55, Ea=(103320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.03e+63, 's^-1'), n=-14.37, Ea=(107160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.07e+64, 's^-1'), n=-14.29, Ea=(112340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.92e+61, 's^-1'), n=-13.15, Ea=(114870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.82e+57, 's^-1'), n=-11.73, Ea=(118250, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.12e+40, 's^-1'), n=-8.37, Ea=(85836, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+41, 's^-1'), n=-8.33, Ea=(88499, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.23e+43, 's^-1'), n=-8.88, Ea=(92907, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.27e+39, 's^-1'), n=-7.33, Ea=(93401, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+28, 's^-1'), n=-4.02, Ea=(90995, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1855, + label = "CCYCCC <=> C3H5-T + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(8.31e+64, 's^-1'), n=-15.14, Ea=(111300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.29e+64, 's^-1'), n=-14.72, Ea=(113700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+70, 's^-1'), n=-15.72, Ea=(121940, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.66e+67, 's^-1'), n=-14.59, Ea=(124380, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.87e+62, 's^-1'), n=-13.05, Ea=(126800, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.51e+49, 's^-1'), n=-11.04, Ea=(99748, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.05e+45, 's^-1'), n=-9.46, Ea=(99275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.39e+50, 's^-1'), n=-10.63, Ea=(104220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e+47, 's^-1'), n=-9.43, Ea=(104930, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+39, 's^-1'), n=-6.93, Ea=(103980, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1856, + label = "IC4H8 <=> IC4H7-I1 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.71e+69, 's^-1'), n=-16.09, Ea=(140000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1857, + label = "IC4H8 + H <=> IC4H9", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.99e+81, 'cm^3/(mol*s)'), + n = -23.161, + Ea = (22239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.24e+68, 'cm^3/(mol*s)'), + n = -18.427, + Ea = (19665, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+49, 'cm^3/(mol*s)'), + n = -11.5, + Ea = (15359, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+41, 'cm^3/(mol*s)'), + n = -8.892, + Ea = (14637, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.85e+26, 'cm^3/(mol*s)'), + n = -5.83, + Ea = (3865.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.82e+30, 'cm^3/(mol*s)'), + n = -6.49, + Ea = (5470.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.78e+28, 'cm^3/(mol*s)'), + n = -5.57, + Ea = (5625.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.46e+25, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (5247.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.22e+27, 'cm^3/(mol*s)'), + n = -4.39, + Ea = (9345.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1858, + label = "IC4H8 + H <=> C3H6 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.54e+09, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (2542, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.88e+10, 'cm^3/(mol*s)'), + n = 0.87, + Ea = (3599.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.67e+12, 'cm^3/(mol*s)'), + n = 0.47, + Ea = (5431.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.25e+22, 'cm^3/(mol*s)'), + n = -2.6, + Ea = (12898, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.32e+23, 'cm^3/(mol*s)'), + n = -2.42, + Ea = (16500, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (124000, 'cm^3/(mol*s)'), + n = 2.52, + Ea = (3679.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2510, 'cm^3/(mol*s)'), n=2.91, Ea=(3980.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1859, + label = "IC4H8 + H <=> TC4H9", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.35e+44, 'cm^3/(mol*s)'), + n = -10.68, + Ea = (8196.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.11e+57, 'cm^3/(mol*s)'), + n = -14.23, + Ea = (15147, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.26e+61, 'cm^3/(mol*s)'), + n = -14.94, + Ea = (20161, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+56, 'cm^3/(mol*s)'), + n = -13.12, + Ea = (20667, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.11e+50, 'cm^3/(mol*s)'), + n = -10.8, + Ea = (20202, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.17e+130, 'cm^3/(mol*s)'), + n = -32.58, + Ea = (136140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.25e+29, 'cm^3/(mol*s)'), + n = -5.84, + Ea = (4241.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.06e+30, 'cm^3/(mol*s)'), + n = -5.63, + Ea = (5613.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.11e+26, 'cm^3/(mol*s)'), + n = -4.44, + Ea = (5182.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.73e+23, 'cm^3/(mol*s)'), + n = -3.26, + Ea = (4597, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1860, + label = "IC4H9 <=> C3H6 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.15e+41, 's^-1'), n=-9.5, Ea=(33486, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.75e+44, 's^-1'), n=-10.07, Ea=(37209, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.79e+44, 's^-1'), n=-9.7, Ea=(39751, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.61e+39, 's^-1'), n=-7.78, Ea=(39583, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1861, + label = "IC4H8 + H <=> IC4H7 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (729000, 'cm^3/(mol*s)'), + n = 2.455, + Ea = (4361.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1862, + label = "IC4H8 + H <=> IC4H7-I1 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(862.1, 'cm^3/(mol*s)'), n=3.25, Ea=(12167, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1863, + label = "IC4H9 + O2 <=> IC4H9O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6946e+13, 'cm^3/(mol*s)'), + n = -0.3, + Ea = (-187.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1864, + label = "TC4H9 + O2 <=> TC4H9O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6946e+13, 'cm^3/(mol*s)'), + n = -0.3, + Ea = (-187.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1865, + label = "IC4H9O2 <=> IC4H8O2H-I", + degeneracy = 1, + kinetics = Arrhenius(A=(9.82e+07, 's^-1'), n=1.3, Ea=(21500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1866, + label = "IC4H9O2 <=> IC4H8O2H-T", + degeneracy = 1, + kinetics = Arrhenius(A=(2.31e+09, 's^-1'), n=0.8, Ea=(27100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1867, + label = "TC4H9O2 <=> TC4H8O2H-I", + degeneracy = 1, + kinetics = Arrhenius(A=(4.521e+09, 's^-1'), n=1.2, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1868, + label = "IC4H8O2H-I + O2 <=> IC4H8OOH-IO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.35316e+11, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (-1010.88, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1869, + label = "IC4H8O2H-T + O2 <=> IC4H8OOH-TO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.04482e+12, 'cm^3/(mol*s)'), + n = -0.1, + Ea = (-655.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1870, + label = "TC4H8O2H-I + O2 <=> TC4H8OOH-IO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.28443e+10, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (-786.24, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1871, + label = "IC4H8O2H-I <=> CC4H8O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.47e+11, 's^-1'), n=0, Ea=(21900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1872, + label = "IC4H8O2H-I => OH + CH2O + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.451e+15, 's^-1'), n=-0.68, Ea=(29170, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1873, + label = "TC4H8OOH-IO2 <=> TIC4H7Q2-I", + degeneracy = 1, + kinetics = Arrhenius(A=(9.82e+07, 's^-1'), n=1.3, Ea=(21500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1874, + label = "TIC4H7Q2-I <=> IC4H7OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 's^-1'), n=0.23, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1875, + label = "IC4H8OOH-IO2 <=> IC4KETII + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 's^-1'), n=0, Ea=(21400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1876, + label = "IC4H8OOH-IO2 <=> IIC4H7Q2-I", + degeneracy = 1, + kinetics = Arrhenius(A=(3.75e+10, 's^-1'), n=0, Ea=(24400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1877, + label = "IC4H8OOH-IO2 <=> IIC4H7Q2-T", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0, Ea=(29200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1878, + label = "IC4KETII => CH2O + C2H5CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1879, + label = "AC3H5OOH + CH2O2H <=> IIC4H7Q2-I", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1880, + label = "IC4H7OOH + HO2 <=> IIC4H7Q2-T", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1881, + label = "IC4H8 + OH <=> IC4H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (52740.2, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (-827.17, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1882, + label = "IC4H8 + OH <=> IC4H7-I1 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (10930.1, 'cm^3/(mol*s)'), + n = 2.81477, + Ea = (1114.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1883, + label = "IC4H8 + OH <=> IC4H7OH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.67e+13, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (10611, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.75e+13, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (10623, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.87e+13, 'cm^3/(mol*s)'), + n = 0.04, + Ea = (10634, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.59e+14, 'cm^3/(mol*s)'), + n = -0.16, + Ea = (11125, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+14, 'cm^3/(mol*s)'), + n = -0.22, + Ea = (11407, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.78e+14, 'cm^3/(mol*s)'), + n = -0.24, + Ea = (11458, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.15e+07, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (10087, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (366000, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (10410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(819, 'cm^3/(mol*s)'), n=2.84, Ea=(10481, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1884, + label = "IC4H8 + OH <=> SC3H5OH + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(516000, 'cm^3/(mol*s)'), n=1.65, Ea=(1233, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7280, 'cm^3/(mol*s)'), n=2.1, Ea=(1162, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(816, 'cm^3/(mol*s)'), n=2.48, Ea=(1128, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(115, 'cm^3/(mol*s)'), n=2.8, Ea=(1152, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6, 'cm^3/(mol*s)'), n=3.21, Ea=(1208, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.08, 'cm^3/(mol*s)'), n=3.29, Ea=(1216, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4520, 'cm^3/(mol*s)'), n=2.5, Ea=(3238, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.64e+18, 'cm^3/(mol*s)'), + n = -1.74, + Ea = (13107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.132, 'cm^3/(mol*s)'), n=3.7, Ea=(3665, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1885, + label = "IC4H8 + OH <=> IC3H5OH + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.06e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (1233, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(29100, 'cm^3/(mol*s)'), n=2.1, Ea=(1162, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3260, 'cm^3/(mol*s)'), n=2.48, Ea=(1128, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(461, 'cm^3/(mol*s)'), n=2.8, Ea=(1152, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(22.4, 'cm^3/(mol*s)'), n=3.21, Ea=(1208, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(12.3, 'cm^3/(mol*s)'), n=3.29, Ea=(1216, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(18100, 'cm^3/(mol*s)'), n=2.5, Ea=(3238, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.86e+19, 'cm^3/(mol*s)'), + n = -1.74, + Ea = (13107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.528, 'cm^3/(mol*s)'), n=3.7, Ea=(3665, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1886, + label = "IC4H8 + OH <=> SC4H7OH-I + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.87, 'cm^3/(mol*s)'), n=2.92, Ea=(625, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.484, 'cm^3/(mol*s)'), n=2.98, Ea=(704, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.313, 'cm^3/(mol*s)'), n=3.04, Ea=(721, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00933, 'cm^3/(mol*s)'), n=3.62, Ea=(677, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.64e-05, 'cm^3/(mol*s)'), + n = 4.48, + Ea = (687, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.71e-05, 'cm^3/(mol*s)'), + n = 4.56, + Ea = (707, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.65e-07, 'cm^3/(mol*s)'), + n = 5.05, + Ea = (874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.64e+15, 'cm^3/(mol*s)'), + n = -0.8, + Ea = (12728, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000487, 'cm^3/(mol*s)'), + n = 4.32, + Ea = (4020, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1887, + label = "IC4H8 + OH <=> CH3COCH3 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(693000, 'cm^3/(mol*s)'), n=1.49, Ea=(-536, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5940, 'cm^3/(mol*s)'), n=2.01, Ea=(-560, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.22, Ea=(-680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(107, 'cm^3/(mol*s)'), n=2.5, Ea=(-759, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.783, 'cm^3/(mol*s)'), n=3.1, Ea=(-919, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.307, 'cm^3/(mol*s)'), n=3.22, Ea=(-946, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.000316, 'cm^3/(mol*s)'), + n = 4.05, + Ea = (-1144, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.59e-06, 'cm^3/(mol*s)'), + n = 4.49, + Ea = (-680, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.45e-05, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (1141, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1888, + label = "IC4H8 + OH <=> IC4H8OH-IT", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.14e+78, 'cm^3/(mol*s)'), + n = -20.7, + Ea = (32402, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.3e+77, 'cm^3/(mol*s)'), + n = -20, + Ea = (33874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.84e+76, 'cm^3/(mol*s)'), + n = -19.58, + Ea = (32874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.8e+73, 'cm^3/(mol*s)'), + n = -18.79, + Ea = (31361, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.76e+68, 'cm^3/(mol*s)'), + n = -17.01, + Ea = (27909, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.93e+67, 'cm^3/(mol*s)'), + n = -16.64, + Ea = (27162, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.2e+59, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (23079, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.02e+54, 'cm^3/(mol*s)'), + n = -12.23, + Ea = (22976, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.82e+48, 'cm^3/(mol*s)'), + n = -10.23, + Ea = (23772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.71e+60, 'cm^3/(mol*s)'), + n = -15.84, + Ea = (11594, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.94e+60, 'cm^3/(mol*s)'), + n = -15.51, + Ea = (12898, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.44e+59, 'cm^3/(mol*s)'), + n = -15.34, + Ea = (12913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.06e+58, 'cm^3/(mol*s)'), + n = -14.93, + Ea = (12936, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+56, 'cm^3/(mol*s)'), + n = -14.04, + Ea = (12945, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.06e+56, 'cm^3/(mol*s)'), + n = -13.85, + Ea = (12887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.14e+50, 'cm^3/(mol*s)'), + n = -12.04, + Ea = (11493, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.71e+42, 'cm^3/(mol*s)'), + n = -9.35, + Ea = (8921, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.12e+32, 'cm^3/(mol*s)'), + n = -6.31, + Ea = (6088, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1889, + label = "IC4H8 + OH <=> IC4H8OH-TI", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.54e+78, 'cm^3/(mol*s)'), + n = -20.7, + Ea = (32402, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.83e+77, 'cm^3/(mol*s)'), + n = -20, + Ea = (33874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+75, 'cm^3/(mol*s)'), + n = -19.58, + Ea = (32874, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.45e+73, 'cm^3/(mol*s)'), + n = -18.79, + Ea = (31361, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.9e+67, 'cm^3/(mol*s)'), + n = -17.01, + Ea = (27909, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.82e+66, 'cm^3/(mol*s)'), + n = -16.64, + Ea = (27162, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+59, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (23079, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.05e+53, 'cm^3/(mol*s)'), + n = -12.23, + Ea = (22976, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.55e+47, 'cm^3/(mol*s)'), + n = -10.23, + Ea = (23772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.0013, 0.01, 0.013, 0.025, 0.1, 0.1315, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.28e+59, 'cm^3/(mol*s)'), + n = -15.84, + Ea = (11594, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.85e+59, 'cm^3/(mol*s)'), + n = -15.51, + Ea = (12898, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.86e+59, 'cm^3/(mol*s)'), + n = -15.34, + Ea = (12913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.77e+58, 'cm^3/(mol*s)'), + n = -14.93, + Ea = (12936, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9e+55, 'cm^3/(mol*s)'), + n = -14.04, + Ea = (12945, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.66e+55, 'cm^3/(mol*s)'), + n = -13.85, + Ea = (12887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+50, 'cm^3/(mol*s)'), + n = -12.04, + Ea = (11493, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.28e+41, 'cm^3/(mol*s)'), + n = -9.35, + Ea = (8921, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.53e+32, 'cm^3/(mol*s)'), + n = -6.31, + Ea = (6088, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1890, + label = "IC4H8OH-IT + O2 <=> TQJC4H8OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.05e+114, 'cm^3/(mol*s)'), + n = -33.81, + Ea = (24741, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.13e+114, 'cm^3/(mol*s)'), + n = -33.44, + Ea = (26448, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.62e+110, 'cm^3/(mol*s)'), + n = -31.75, + Ea = (26612, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+101, 'cm^3/(mol*s)'), + n = -28.79, + Ea = (25197, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.36e+89, 'cm^3/(mol*s)'), + n = -24.76, + Ea = (22402, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.55e+81, 'cm^3/(mol*s)'), + n = -21.95, + Ea = (20197, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.51e+75, 'cm^3/(mol*s)'), + n = -20, + Ea = (18578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.16e+70, 'cm^3/(mol*s)'), + n = -18.48, + Ea = (17287, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1891, + label = "IC4H8OH-IT + O2 <=> IC4H7OH + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.21e+26, 'cm^3/(mol*s)'), + n = -5.09, + Ea = (5755, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.41e+31, 'cm^3/(mol*s)'), + n = -6.55, + Ea = (8781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.08e+34, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (11702, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.67e+34, 'cm^3/(mol*s)'), + n = -7.27, + Ea = (13418, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.82e+28, 'cm^3/(mol*s)'), + n = -5.41, + Ea = (13318, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+22, 'cm^3/(mol*s)'), + n = -3.52, + Ea = (12314, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.82e+17, 'cm^3/(mol*s)'), + n = -1.99, + Ea = (11286, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.93e+13, 'cm^3/(mol*s)'), + n = -0.71, + Ea = (10340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.45e+21, 'cm^3/(mol*s)'), + n = -4.19, + Ea = (6837, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+30, 'cm^3/(mol*s)'), + n = -6.75, + Ea = (11554, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.11e+39, 'cm^3/(mol*s)'), + n = -9.56, + Ea = (17834, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.16e+42, 'cm^3/(mol*s)'), + n = -10.17, + Ea = (22412, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.07e+32, 'cm^3/(mol*s)'), + n = -6.94, + Ea = (22738, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.88e+20, 'cm^3/(mol*s)'), + n = -3.14, + Ea = (20677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.32e+10, 'cm^3/(mol*s)'), + n = -0.03, + Ea = (18552, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(122, 'cm^3/(mol*s)'), n=2.57, Ea=(16623, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1892, + label = "IC4H8OH-IT + O2 <=> SC4H7OH-I + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.26e+25, 'cm^3/(mol*s)'), + n = -4.69, + Ea = (5755, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.44e+30, 'cm^3/(mol*s)'), + n = -6.15, + Ea = (8785, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.78e+33, 'cm^3/(mol*s)'), + n = -7.11, + Ea = (11695, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+33, 'cm^3/(mol*s)'), + n = -6.84, + Ea = (13395, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.12e+27, 'cm^3/(mol*s)'), + n = -4.96, + Ea = (13277, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.78e+21, 'cm^3/(mol*s)'), + n = -3.07, + Ea = (12265, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.97e+16, 'cm^3/(mol*s)'), + n = -1.53, + Ea = (11234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.32e+12, 'cm^3/(mol*s)'), + n = -0.25, + Ea = (10285, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.22e+23, 'cm^3/(mol*s)'), + n = -4.69, + Ea = (5341, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+28, 'cm^3/(mol*s)'), + n = -6.18, + Ea = (8461, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.71e+32, 'cm^3/(mol*s)'), + n = -7.16, + Ea = (11410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.53e+32, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (13378, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.55e+29, 'cm^3/(mol*s)'), + n = -6.14, + Ea = (15100, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.72e+26, 'cm^3/(mol*s)'), + n = -4.97, + Ea = (15849, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.46e+21, 'cm^3/(mol*s)'), + n = -3.51, + Ea = (15644, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.06e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (14979, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1893, + label = "IC4H8OH-IT + O2 <=> TQC4H8OI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.36e+104, 'cm^3/(mol*s)'), + n = -33.74, + Ea = (22390, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.96e+103, 'cm^3/(mol*s)'), + n = -33.01, + Ea = (22966, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.99e+96, 'cm^3/(mol*s)'), + n = -30.48, + Ea = (20584, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+88, 'cm^3/(mol*s)'), + n = -27.47, + Ea = (16629, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.13e+96, 'cm^3/(mol*s)'), + n = -29.62, + Ea = (20346, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+105, 'cm^3/(mol*s)'), + n = -32.04, + Ea = (24971, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.64e+109, 'cm^3/(mol*s)'), + n = -33.12, + Ea = (27657, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.06e+111, 'cm^3/(mol*s)'), + n = -33.48, + Ea = (29197, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1894, + label = "IC4H8OH-IT + O2 <=> CH3COCH3 + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.03e+37, 'cm^3/(mol*s)'), + n = -8.35, + Ea = (6940, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+42, 'cm^3/(mol*s)'), + n = -9.64, + Ea = (9965, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.22e+43, 'cm^3/(mol*s)'), + n = -10.12, + Ea = (12427, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.14e+42, 'cm^3/(mol*s)'), + n = -9.42, + Ea = (13806, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+38, 'cm^3/(mol*s)'), + n = -8.13, + Ea = (15131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.61e+34, 'cm^3/(mol*s)'), + n = -6.8, + Ea = (15691, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7e+29, 'cm^3/(mol*s)'), + n = -5.41, + Ea = (15552, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.74e+25, 'cm^3/(mol*s)'), + n = -4.06, + Ea = (15118, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1895, + label = "IC4H8OH-IT + O2 <=> QC4H7OHP", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.18e+118, 'cm^3/(mol*s)'), + n = -37.6, + Ea = (26229, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.91e+131, 'cm^3/(mol*s)'), + n = -40.73, + Ea = (34079, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.81e+138, 'cm^3/(mol*s)'), + n = -42.17, + Ea = (40750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.05e+134, 'cm^3/(mol*s)'), + n = -40.19, + Ea = (43580, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.07e+117, 'cm^3/(mol*s)'), + n = -34.26, + Ea = (41516, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.71e+101, 'cm^3/(mol*s)'), + n = -29.04, + Ea = (38094, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.25e+89, 'cm^3/(mol*s)'), + n = -25.15, + Ea = (35203, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.98e+79, 'cm^3/(mol*s)'), + n = -22.09, + Ea = (32802, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1896, + label = "IC4H8OH-IT + O2 <=> CCY(CCO)COH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.11e+18, 'cm^3/(mol*s)'), + n = -2.87, + Ea = (6870, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.02e+27, 'cm^3/(mol*s)'), + n = -5.54, + Ea = (11842, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.36e+37, 'cm^3/(mol*s)'), + n = -8.29, + Ea = (18165, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.21e+39, 'cm^3/(mol*s)'), + n = -8.66, + Ea = (22517, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.53e+28, 'cm^3/(mol*s)'), + n = -5.13, + Ea = (22530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.72e+15, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (20283, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (106000, 'cm^3/(mol*s)'), + n = 2.06, + Ea = (18044, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00023, 'cm^3/(mol*s)'), + n = 4.73, + Ea = (16037, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1897, + label = "IC4H8OH-IT + O2 <=> TQC4H7OHI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.76e+53, 'cm^3/(mol*s)'), + n = -19.87, + Ea = (9019, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.68e+67, 'cm^3/(mol*s)'), + n = -23.92, + Ea = (11892, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.07e+91, 'cm^3/(mol*s)'), + n = -30.58, + Ea = (17347, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.84e+100, 'cm^3/(mol*s)'), + n = -32.4, + Ea = (20041, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.16e+115, 'cm^3/(mol*s)'), + n = -35.81, + Ea = (27656, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.87e+123, 'cm^3/(mol*s)'), + n = -37.83, + Ea = (33314, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.95e+124, 'cm^3/(mol*s)'), + n = -37.82, + Ea = (35683, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.58e+122, 'cm^3/(mol*s)'), + n = -36.86, + Ea = (36374, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1898, + label = "IC4H8OH-IT + O2 <=> C2CY(COC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.42e+32, 'cm^3/(mol*s)'), + n = -6.95, + Ea = (6210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.19e+36, 'cm^3/(mol*s)'), + n = -8.24, + Ea = (9233, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.77e+38, 'cm^3/(mol*s)'), + n = -8.76, + Ea = (11715, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.86e+36, 'cm^3/(mol*s)'), + n = -7.95, + Ea = (12823, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.37e+32, 'cm^3/(mol*s)'), + n = -6.51, + Ea = (13646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.15e+29, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (14541, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+26, 'cm^3/(mol*s)'), + n = -4.51, + Ea = (14778, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.31e+22, 'cm^3/(mol*s)'), + n = -3.37, + Ea = (14606, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1899, + label = "TQJC4H8OH <=> IC4H7OH + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.73e+65, 's^-1'), n=-18.5, Ea=(42975, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.04e+64, 's^-1'), n=-17.25, Ea=(44419, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.9e+59, 's^-1'), n=-15.59, Ea=(44504, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.35e+53, 's^-1'), n=-13.49, Ea=(43566, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.13e+44, 's^-1'), n=-10.39, Ea=(41279, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.57e+38, 's^-1'), n=-8.49, Ea=(39745, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.32e+34, 's^-1'), n=-7.23, Ea=(38675, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.46e+31, 's^-1'), n=-6.28, Ea=(37849, 'cal/mol'), T0=(1, 'K')), + ], + ), + PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(5.27e+64, 's^-1'), n=-18, Ea=(42872, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.82e+62, 's^-1'), n=-16.74, Ea=(44284, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.42e+58, 's^-1'), n=-15.07, Ea=(44348, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.05e+52, 's^-1'), n=-12.97, Ea=(43402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+43, 's^-1'), n=-9.88, Ea=(41120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.28e+37, 's^-1'), n=-7.99, Ea=(39593, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.35e+33, 's^-1'), n=-6.74, Ea=(38527, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.13e+30, 's^-1'), n=-5.79, Ea=(37706, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1900, + label = "TQJC4H8OH <=> TQC4H8OI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(3.78e+50, 's^-1'), n=-12.91, Ea=(31539, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.42e+45, 's^-1'), n=-10.94, Ea=(30864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+40, 's^-1'), n=-9.21, Ea=(29932, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.12e+35, 's^-1'), n=-7.64, Ea=(28864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.73e+29, 's^-1'), n=-5.67, Ea=(27243, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.88e+25, 's^-1'), n=-4.54, Ea=(26272, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+23, 's^-1'), n=-3.8, Ea=(25622, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.08e+21, 's^-1'), n=-3.25, Ea=(25131, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1901, + label = "TQJC4H8OH <=> QC4H7OHP", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.16e+62, 's^-1'), n=-18.02, Ea=(45297, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.56e+62, 's^-1'), n=-17.1, Ea=(47393, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.25e+59, 's^-1'), n=-15.61, Ea=(47984, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+53, 's^-1'), n=-13.49, Ea=(47281, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.91e+43, 's^-1'), n=-10.15, Ea=(44926, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.68e+36, 's^-1'), n=-8.05, Ea=(43267, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.49e+32, 's^-1'), n=-6.64, Ea=(42089, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.77e+29, 's^-1'), n=-5.57, Ea=(41173, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1902, + label = "TQJC4H8OH <=> TQC4H7OHI", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(9.57e+58, 's^-1'), n=-15.99, Ea=(38293, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.27e+54, 's^-1'), n=-14.25, Ea=(38593, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.3e+49, 's^-1'), n=-12.44, Ea=(38031, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+44, 's^-1'), n=-10.51, Ea=(36905, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+36, 's^-1'), n=-7.9, Ea=(34865, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.1e+31, 's^-1'), n=-6.36, Ea=(33581, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+28, 's^-1'), n=-5.35, Ea=(32704, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.34e+26, 's^-1'), n=-4.59, Ea=(32035, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1903, + label = "TQC4H8OI <=> CH3COCH3 + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(8.09e+38, 's^-1'), n=-9.91, Ea=(19096, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.09e+39, 's^-1'), n=-9.93, Ea=(19135, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.89e+41, 's^-1'), n=-10.02, Ea=(19407, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.47e+23, 's^-1'), n=-4.1, Ea=(14658, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.95e+33, 's^-1'), n=-6.75, Ea=(18685, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.24e+36, 's^-1'), n=-7.56, Ea=(20307, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.83e+36, 's^-1'), n=-7.54, Ea=(20747, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.63e+35, 's^-1'), n=-7.17, Ea=(20641, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1904, + label = "QC4H7OHP <=> IC4H7OH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(3.29e+57, 's^-1'), n=-15.64, Ea=(28576, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.65e+58, 's^-1'), n=-15.75, Ea=(29927, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.19e+50, 's^-1'), n=-12.66, Ea=(28547, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.67e+49, 's^-1'), n=-12.05, Ea=(29204, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.08e+40, 's^-1'), n=-9.26, Ea=(27188, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.32e+30, 's^-1'), n=-5.82, Ea=(24071, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+30, 's^-1'), n=-5.8, Ea=(24053, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+30, 's^-1'), n=-5.8, Ea=(24050, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1905, + label = "QC4H7OHP <=> CCY(CCO)COH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.11e+51, 's^-1'), n=-12.97, Ea=(28497, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.58e+51, 's^-1'), n=-12.87, Ea=(29529, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.03e+44, 's^-1'), n=-10.28, Ea=(28326, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.42e+44, 's^-1'), n=-9.98, Ea=(28986, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.69e+37, 's^-1'), n=-7.93, Ea=(27491, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.9e+29, 's^-1'), n=-5.3, Ea=(25095, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.27e+29, 's^-1'), n=-5.29, Ea=(25081, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.15e+29, 's^-1'), n=-5.28, Ea=(25078, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1906, + label = "TQC4H7OHI <=> C2CY(COC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.1e+31, 's^-1'), n=-7.21, Ea=(14640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+32, 's^-1'), n=-7.24, Ea=(14716, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.34e+33, 's^-1'), n=-7.35, Ea=(15127, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.86e+23, 's^-1'), n=-3.68, Ea=(12864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.88e+31, 's^-1'), n=-6.23, Ea=(16040, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.25e+34, 's^-1'), n=-6.78, Ea=(17056, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.73e+33, 's^-1'), n=-6.67, Ea=(17176, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+33, 's^-1'), n=-6.45, Ea=(17170, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1907, + label = "TQC4H7OHI <=> SC4H7OH-I + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(6.01e+27, 's^-1'), n=-7.27, Ea=(14658, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.78e+28, 's^-1'), n=-7.3, Ea=(14733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.27e+30, 's^-1'), n=-7.48, Ea=(15191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.81e+17, 's^-1'), n=-2.82, Ea=(12336, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.92e+26, 's^-1'), n=-5.22, Ea=(16146, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.61e+27, 's^-1'), n=-5.49, Ea=(17483, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.91e+26, 's^-1'), n=-4.86, Ea=(17429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.94e+24, 's^-1'), n=-4.18, Ea=(17285, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1908, + label = "IC4H8OH-TI + O2 <=> IQJC4H8OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.34e+111, 'cm^3/(mol*s)'), + n = -32.67, + Ea = (25143, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.84e+107, 'cm^3/(mol*s)'), + n = -31.05, + Ea = (25460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+100, 'cm^3/(mol*s)'), + n = -28.42, + Ea = (24474, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.55e+89, 'cm^3/(mol*s)'), + n = -24.78, + Ea = (22176, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.14e+76, 'cm^3/(mol*s)'), + n = -20.31, + Ea = (18721, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.25e+66, 'cm^3/(mol*s)'), + n = -17.35, + Ea = (16238, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+60, 'cm^3/(mol*s)'), + n = -15.36, + Ea = (14499, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+56, 'cm^3/(mol*s)'), + n = -13.86, + Ea = (13159, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1909, + label = "IC4H8OH-TI + O2 <=> TC3H6OHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.59e+15, 'cm^3/(mol*s)'), + n = -1.63, + Ea = (8947, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.07e+20, 'cm^3/(mol*s)'), + n = -3.24, + Ea = (11938, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5e+25, 'cm^3/(mol*s)'), + n = -4.66, + Ea = (15251, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.18e+26, 'cm^3/(mol*s)'), + n = -4.79, + Ea = (17388, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+20, 'cm^3/(mol*s)'), + n = -2.95, + Ea = (17297, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.91, + Ea = (16099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.91e+08, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (14913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(30300, 'cm^3/(mol*s)'), n=2.08, Ea=(13854, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1910, + label = "IC4H8OH-TI + O2 <=> IQC4H8OT", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.12e+102, 'cm^3/(mol*s)'), + n = -32.4, + Ea = (23496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.23e+95, 'cm^3/(mol*s)'), + n = -30.04, + Ea = (22067, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.45e+83, 'cm^3/(mol*s)'), + n = -26.08, + Ea = (17114, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.16e+82, 'cm^3/(mol*s)'), + n = -25.61, + Ea = (16198, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.04e+97, 'cm^3/(mol*s)'), + n = -29.54, + Ea = (22648, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.25e+103, 'cm^3/(mol*s)'), + n = -31.42, + Ea = (26487, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.48e+106, 'cm^3/(mol*s)'), + n = -32.06, + Ea = (28397, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.39e+107, 'cm^3/(mol*s)'), + n = -32.2, + Ea = (29446, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1911, + label = "IC4H8OH-TI + O2 <=> CH3COCH3 + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.39e+48, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (11603, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.82e+50, 'cm^3/(mol*s)'), + n = -12.49, + Ea = (14143, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.43e+49, 'cm^3/(mol*s)'), + n = -11.94, + Ea = (15561, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e+45, 'cm^3/(mol*s)'), + n = -10.56, + Ea = (16415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.98e+39, 'cm^3/(mol*s)'), + n = -8.68, + Ea = (17473, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.99e+33, 'cm^3/(mol*s)'), + n = -6.83, + Ea = (17502, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.02e+29, 'cm^3/(mol*s)'), + n = -5.28, + Ea = (17165, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.18e+24, 'cm^3/(mol*s)'), + n = -3.99, + Ea = (16747, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1912, + label = "IC4H8OH-TI + O2 <=> CH3 + C3KET21", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.91e+40, 'cm^3/(mol*s)'), + n = -9.23, + Ea = (10830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.66e+43, 'cm^3/(mol*s)'), + n = -10.2, + Ea = (13698, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.34e+44, 'cm^3/(mol*s)'), + n = -10.13, + Ea = (15661, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.57e+41, 'cm^3/(mol*s)'), + n = -9.18, + Ea = (17047, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.82e+36, 'cm^3/(mol*s)'), + n = -7.46, + Ea = (18330, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.82e+29, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (18205, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.74e+24, 'cm^3/(mol*s)'), + n = -3.65, + Ea = (17600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.16e+19, 'cm^3/(mol*s)'), + n = -2.12, + Ea = (16925, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1913, + label = "IC4H8OH-TI + O2 <=> IQC4H7OHT", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.03e+115, 'cm^3/(mol*s)'), + n = -35.13, + Ea = (25407, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+129, 'cm^3/(mol*s)'), + n = -38.89, + Ea = (32891, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.15e+135, 'cm^3/(mol*s)'), + n = -40.38, + Ea = (38573, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.27e+129, 'cm^3/(mol*s)'), + n = -38.13, + Ea = (39933, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+112, 'cm^3/(mol*s)'), + n = -32.49, + Ea = (37045, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.72e+97, 'cm^3/(mol*s)'), + n = -27.79, + Ea = (33612, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.17e+86, 'cm^3/(mol*s)'), + n = -24.26, + Ea = (30799, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+77, 'cm^3/(mol*s)'), + n = -21.41, + Ea = (28440, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1914, + label = "IC4H8OH-TI + O2 <=> IC3H5OH + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.1e+24, 'cm^3/(mol*s)'), + n = -4.31, + Ea = (13009, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.91e+33, 'cm^3/(mol*s)'), + n = -6.97, + Ea = (17935, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.74e+41, 'cm^3/(mol*s)'), + n = -9.03, + Ea = (23613, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.26e+36, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (25633, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.15e+17, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (22782, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.35, 'cm^3/(mol*s)'), n=3.71, Ea=(19114, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.59e-12, 'cm^3/(mol*s)'), + n = 7.46, + Ea = (16156, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.27e-21, 'cm^3/(mol*s)'), + n = 10.41, + Ea = (13733, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1915, + label = "IC4H8OH-TI + O2 <=> CCY(CCOC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.06e+33, 'cm^3/(mol*s)'), + n = -7.24, + Ea = (11476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.56e+42, 'cm^3/(mol*s)'), + n = -9.92, + Ea = (17197, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.24e+46, 'cm^3/(mol*s)'), + n = -10.95, + Ea = (22090, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.48e+38, 'cm^3/(mol*s)'), + n = -8.22, + Ea = (23019, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.01e+18, 'cm^3/(mol*s)'), + n = -1.77, + Ea = (19496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(11.6, 'cm^3/(mol*s)'), n=3.44, Ea=(15637, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.85e-12, 'cm^3/(mol*s)'), + n = 7.23, + Ea = (12599, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.64e-22, 'cm^3/(mol*s)'), + n = 10.21, + Ea = (10126, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1916, + label = "IQJC4H8OH <=> TC3H6OHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(3.58e+71, 's^-1'), n=-20.62, Ea=(52656, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.67e+71, 's^-1'), n=-20.08, Ea=(54935, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.39e+67, 's^-1'), n=-18.18, Ea=(55330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.26e+58, 's^-1'), n=-15.09, Ea=(54016, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.57e+46, 's^-1'), n=-11.01, Ea=(51172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.31e+38, 's^-1'), n=-8.38, Ea=(49054, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.12e+33, 's^-1'), n=-6.66, Ea=(47587, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.72e+29, 's^-1'), n=-5.41, Ea=(46486, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1917, + label = "IQJC4H8OH <=> IQC4H8OT", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.04e+45, 's^-1'), n=-11.2, Ea=(31755, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+40, 's^-1'), n=-9.62, Ea=(30945, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.85e+35, 's^-1'), n=-8.01, Ea=(29850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.62e+30, 's^-1'), n=-6.28, Ea=(28498, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.37e+24, 's^-1'), n=-4.37, Ea=(26873, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.75e+20, 's^-1'), n=-3.23, Ea=(25861, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.61e+18, 's^-1'), n=-2.52, Ea=(25208, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+17, 's^-1'), n=-2.01, Ea=(24740, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1918, + label = "IQJC4H8OH <=> IQC4H7OHT", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.36e+50, 's^-1'), n=-12.93, Ea=(36743, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+45, 's^-1'), n=-11.27, Ea=(36143, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.13e+40, 's^-1'), n=-9.41, Ea=(34990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.93e+33, 's^-1'), n=-7.33, Ea=(33438, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.24e+26, 's^-1'), n=-5, Ea=(31502, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+22, 's^-1'), n=-3.61, Ea=(30275, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.43e+19, 's^-1'), n=-2.72, Ea=(29477, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.69e+17, 's^-1'), n=-2.09, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1919, + label = "IQC4H7OHT <=> IC3H5OH + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(4.25e+16, 's^-1'), n=-3.66, Ea=(19364, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.98e+33, 's^-1'), n=-8.01, Ea=(27106, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.46e+38, 's^-1'), n=-8.83, Ea=(31412, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.07e+28, 's^-1'), n=-5.46, Ea=(29633, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.01e+13, 's^-1'), n=-0.43, Ea=(25278, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.43e+13, 's^-1'), n=-0.38, Ea=(25238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+13, 's^-1'), n=-0.38, Ea=(25234, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+13, 's^-1'), n=-0.37, Ea=(25233, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1920, + label = "IQC4H7OHT <=> CCY(CCOC)OH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(1.12e+25, 's^-1'), n=-5.59, Ea=(19349, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+32, 's^-1'), n=-7.6, Ea=(23093, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.22e+34, 's^-1'), n=-7.65, Ea=(25130, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+27, 's^-1'), n=-5.28, Ea=(23663, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.24e+17, 's^-1'), n=-2.04, Ea=(20810, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.82e+17, 's^-1'), n=-2.01, Ea=(20786, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.78e+17, 's^-1'), n=-2.01, Ea=(20783, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.77e+17, 's^-1'), n=-2.01, Ea=(20782, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1921, + label = "IQC4H7OHT <=> IC4H7OOH + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 40, 100, 200], 'atm'), + arrhenius = [ + Arrhenius(A=(6.07e+13, 's^-1'), n=-4.21, Ea=(22478, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.74e+39, 's^-1'), n=-10.89, Ea=(33616, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+49, 's^-1'), n=-12.65, Ea=(40359, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.32e+37, 's^-1'), n=-8.42, Ea=(38539, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.34e+16, 's^-1'), n=-1.56, Ea=(32712, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+16, 's^-1'), n=-1.49, Ea=(32656, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+16, 's^-1'), n=-1.48, Ea=(32651, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.37e+16, 's^-1'), n=-1.48, Ea=(32649, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1922, + label = "C3KET21 <=> CH3COCH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.49e+58, 's^-1'), n=-13.9, Ea=(54266.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+54, 's^-1'), n=-12.4, Ea=(54193.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+46, 's^-1'), n=-9.81, Ea=(52468.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+36, 's^-1'), n=-6.54, Ea=(49429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.28e+27, 's^-1'), n=-3.61, Ea=(46333.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 1923, + label = "CH3COCH2O <=> CH3CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.872e+20, 's^-1'), + n = -2.4218, + Ea = (10535.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1924, + label = "C2CY(COC)OH + OH => IC3H6CO + OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2260, 'cm^3/(mol*s)'), n=2.73, Ea=(-4688, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1925, + label = "CCY(CCO)COH + OH => IC3H5CHO + OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(566, 'cm^3/(mol*s)'), n=2.93, Ea=(-4039.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1926, + label = "CCY(CCOC)OH + OH => CH2O + SC3H4OH + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(566, 'cm^3/(mol*s)'), n=2.93, Ea=(-4039.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1927, + label = "C2CY(COC)OH + HO2 => IC3H6CO + OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.46, Ea=(9732.33, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1928, + label = "CCY(CCO)COH + HO2 => IC3H5CHO + OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (0.181, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (9056.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1929, + label = "CCY(CCOC)OH + HO2 => CH2O + SC3H4OH + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (0.181, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (9056.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1930, + label = "CCY(CCO)COH + OH => PC3H4OH-2 + CH2O + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1260, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (-2660.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1931, + label = "CCY(CCO)COH + HO2 => PC3H4OH-2 + CH2O + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e-05, 'cm^3/(mol*s)'), + n = 5.26, + Ea = (8267.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1932, + label = "TC3H6OHCHO + OH => TC3H6OH + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (61329.9, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (-4586.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1933, + label = "TC3H6OHCHO + H => TC3H6OH + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(866000, 'cm^3/(mol*s)'), n=2.3, Ea=(1426, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1934, + label = "TC3H6OHCHO + HO2 => TC3H6OH + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(0.000101, 'cm^3/(mol*s)'), n=5, Ea=(3429, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1935, + label = "TC3H6OHCHO + CH3 => TC3H6OH + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.94, 'cm^3/(mol*s)'), n=3.6, Ea=(4223, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1936, + label = "TC3H6OH <=> CH3COCH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.981e+11, 's^-1'), n=0.271, Ea=(32990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1937, + label = "TC3H6OH <=> IC3H5OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.211e+10, 's^-1'), n=1.005, Ea=(40900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1938, + label = "TC3H6OH + O2 <=> CH3COCH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.23e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1939, + label = "TQC4H7OHIO2 <=> TQC4H7OHIQ-I", + degeneracy = 1, + kinetics = Arrhenius(A=(2.56e+12, 's^-1'), n=-0.13, Ea=(34360, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1940, + label = "TQC4H7OHIQ-I <=> HO2CHO + CH3COCH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(581900, 's^-1'), n=2.4, Ea=(22790, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1941, + label = "TQC4H7OHIQ-I <=> IC4KETIT + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.829e+10, 's^-1'), n=0.79, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1942, + label = "IC4KETIT <=> CH3COCH3 + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+15, 's^-1'), n=0, Ea=(42540, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1943, + label = "IC4KETIT + OH <=> TC3H6O2HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (61329.9, 'cm^3/(mol*s)'), + n = 2.65419, + Ea = (-4586.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1944, + label = "IC4KETIT + HO2 <=> TC3H6O2HCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00011773, 'cm^3/(mol*s)'), + n = 4.91966, + Ea = (3684.27, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1945, + label = "TC3H6O2HCO => CH3COCH3 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.278e+20, 's^-1'), n=-1.89, Ea=(34460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1946, + label = "TQC4H7OHIO2 <=> TQC4H7OHIQ-P", + degeneracy = 1, + kinetics = Arrhenius(A=(5.69e+08, 's^-1'), n=0.78, Ea=(21850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1947, + label = "TQC4H7OHIQ-P <=> IC3H5COHQ + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.83e+10, 's^-1'), n=0.79, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1948, + label = "TQC4H7OHIQ-P <=> CH2CQCOHQ + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.38e+11, 's^-1'), n=0.07, Ea=(24800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1949, + label = "TQC4H7OHIQ-P <=> IC3H5Q + HOCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.38e+11, 's^-1'), n=0.07, Ea=(24800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1950, + label = "TQC4H7OHIQ-P <=> COHQCYC(COC) + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.28e+08, 's^-1'), n=1.29, Ea=(9890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1951, + label = "TQC4H7OHIQ-P <=> QCYC(CCOC)OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.58e+15, 's^-1'), n=-1.08, Ea=(18440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1952, + label = "IC3H5COHQ => HOCHO + C3H5-T + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1953, +# label = "CH2CQCOHQ => HOCHO + CH2CO + OH + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1954, +# label = "CH2CQCOHQ => HCO + CH2CO + OH + OH + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 1955, + label = "IC3H5Q => CH2CO + CH3 + OH", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1956, +# label = "COHQCYC(COC) => HOCHO + CH2O + C2H3 + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1957, +# label = "QCYC(CCOC)OH => HOCHO + CH2CO + CH3 + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 1958, + label = "TQC4H7OHIO2 <=> TQC4H7OHTO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.956e+09, 's^-1'), n=0.04, Ea=(16350, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1959, + label = "TQC4H7OHTO2 <=> HOCOCQ(CH3)2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+08, 's^-1'), n=1.7, Ea=(26000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1960, +# label = "HOCOCQ(CH3)2 => CO + CH3COCH3 + OH + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 1961, + label = "IQC4H7OHTO2 <=> IQC4H7OHTQ-P", + degeneracy = 1, + kinetics = Arrhenius(A=(2.063e+07, 's^-1'), n=1, Ea=(21070, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1962, + label = "IQC4H7OHTQ-P => OH + CH2O + CH2COHCH2OOH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.2e+10, 's^-1'), n=0.35, Ea=(15700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1963, +# label = "CH2COHCH2OOH => OH + CH2O + CH2CO + H", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# shortDesc = u"""""", +#) + +entry( + index = 1964, + label = "IQC4H7OHTQ-P <=> OH + CH2C(CH2OOH)2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.53e+40, 's^-1'), n=-9.91, Ea=(32631.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.54e+37, 's^-1'), n=-8.72, Ea=(32909.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+31, 's^-1'), n=-6.53, Ea=(31806.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.98e+21, 's^-1'), n=-3.34, Ea=(29137.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.95e+10, 's^-1'), n=0.154, Ea=(25612, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +#entry( +# index = 1965, +# label = "CH2C(CH2OOH)2 => OH + CH2O + HO2 + C3H4-A", +# degeneracy = 1, +# duplicate = True, +# reversible = False, +# kinetics = MultiArrhenius( +# arrhenius = [ +# Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), +# Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), +# ], +# ), +# shortDesc = u"""""", +#) + +entry( + index = 1966, + label = "IQC4H7OHTO2 <=> IQC4H8OTQ-I", + degeneracy = 1, + kinetics = Arrhenius(A=(4.13e+07, 's^-1'), n=1, Ea=(21070, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1967, + label = "IQC4H8OTQ-I => OH + CH2O + C3KET21", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.2e+10, 's^-1'), n=0.35, Ea=(15700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +# entry( + # index = 1968, + # label = "C3KET21 => OH + CH2O + CO + CH3", + # degeneracy = 1, + # reversible = False, + # kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + # shortDesc = u"""""", +# ) + +entry( + index = 1969, + label = "IQC4H8OTQ-I <=> CH3 + CO(CH2OOH)2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.74e+13, 's^-1'), n=0.24, Ea=(29830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +# entry( + # index = 1970, + # label = "CO(CH2OOH)2 => OH + OH + CH2O + CH2O + CO", + # degeneracy = 1, + # reversible = False, + # kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + # shortDesc = u"""""", +# ) + +entry( + index = 1971, + label = "IQC4H7OHTO2 <=> CHOC(CH3)OHCH2Q + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 's^-1'), n=0.35, Ea=(15700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +#RMG does not accept reactions with more than 3 products in its solver +# entry( + # index = 1972, + # label = "CHOC(CH3)OHCH2Q => OH + CH2O + H + CH3COCHO", + # degeneracy = 1, + # reversible = False, + # kinetics = Arrhenius(A=(1.59e+20, 's^-1'), n=-1.5, Ea=(42879.5, 'cal/mol'), T0=(1, 'K')), + # shortDesc = u"""""", +# ) + +#RMG does not accept reactions with more than 3 products in its solver +# entry( + # index = 1973, + # label = "CH3COCHO + OH => CO + CO + CH3 + H2O", + # degeneracy = 1, + # reversible = False, + # kinetics = Arrhenius( + # A = (61329.9, 'cm^3/(mol*s)'), + # n = 2.65419, + # Ea = (-4586.4, 'cal/mol'), + # T0 = (1, 'K'), + # ), + # shortDesc = u"""""", +# ) + +entry( + index = 1974, + label = "TQC4H7OHI + O2 <=> TQC4H7OHIO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.49e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.49, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1975, + label = "IQC4H7OHT + O2 <=> IQC4H7OHTO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.87e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1976, + label = "SC4H7OH-I + H <=> SC4H7OH-IP + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (729000, 'cm^3/(mol*s)'), + n = 2.455, + Ea = (4361.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1977, + label = "SC4H7OH-I + O <=> SC4H7OH-IP + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.05e+12, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1978, + label = "SC4H7OH-I + OH <=> SC4H7OH-IP + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (43950.2, 'cm^3/(mol*s)'), + n = 2.67841, + Ea = (-827.103, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1979, + label = "SC4H7OH-I + HO2 <=> SC4H7OH-IP + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.292, 'cm^3/(mol*s)'), n=4.12, Ea=(12802, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1980, + label = "SC4H7OH-I + CH3 <=> SC4H7OH-IP + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1981, + label = "SC4H7OH-I + CH3O <=> SC4H7OH-IP + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.68e+11, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1982, + label = "SC4H7OH-I + CH3O2 <=> SC4H7OH-IP + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1983, + label = "SC4H7OH-IP + H => CH3 + C3H4-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (40209.7, 'cm^3/(mol*s)'), + n = 2.51815, + Ea = (8847.54, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1984, + label = "SC4H7OH-I + HO2 <=> IC3H7CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(149000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1985, + label = "SC4H7OH-I + HOCHO <=> IC3H7CHO + HOCHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0281, 'cm^3/(mol*s)'), + n = 3.286, + Ea = (-4509, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1986, + label = "SC4H7OH-I <=> IC3H7CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.59e+11, 's^-1'), n=0.318, Ea=(55900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1987, + label = "IC4H7OH + OH <=> IC4H6OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1260, 'cm^3/(mol*s)'), + n = 2.97, + Ea = (-2660.59, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1988, + label = "IC4H7OH + HO2 <=> IC4H6OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.45e-05, 'cm^3/(mol*s)'), + n = 5.26, + Ea = (8267.91, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1989, + label = "IC4H6OH + H2 <=> IC4H7OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(21600, 'cm^3/(mol*s)'), n=2.38, Ea=(18990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1990, + label = "IC4H7OH + O2 <=> IC4H6OH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(39900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1991, + label = "IC4H6OH + CH2O <=> IC4H7OH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+08, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (18190, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1992, + label = "IC4H8 + O <=> IC3H7 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.45e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1993, + label = "IC4H8 + O => CH2CO + CH3 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.05e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1994, + label = "IC4H8 + O => IC3H6CO + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.05e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (183, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1995, + label = "IC4H8 + O <=> IC4H7 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.05e+12, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1996, + label = "IC4H8 + O <=> IC4H7-I1 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (8959.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1997, + label = "C3H4-A + CH3 <=> IC4H7", + degeneracy = 1, + kinetics = Arrhenius( + A = (40209.7, 'cm^3/(mol*s)'), + n = 2.51815, + Ea = (8847.54, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 1998, + label = "IC4H8 + O2 <=> IC4H7 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+13, 'cm^3/(mol*s)'), n=0, Ea=(37450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 1999, + label = "IC4H8 + O2 <=> IC4H7-I1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(62270, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2000, + label = "IC4H8 + CH3 <=> IC4H7 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2001, + label = "IC4H8 + CH3 <=> IC4H7-I1 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2002, + label = "IC4H9O2 <=> IC4H8 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.94e+08, 's^-1'), n=1.27, Ea=(29600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2003, + label = "IC4H8 + HO2 <=> IC4H8O2H-T", + degeneracy = 1, + kinetics = Arrhenius(A=(16400, 'cm^3/(mol*s)'), n=2.43, Ea=(8300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2004, + label = "IC4H8 + HO2 <=> IC4H7 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.292, 'cm^3/(mol*s)'), n=4.12, Ea=(12802, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2005, + label = "IC4H8 + HO2 <=> IC4H7-I1 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (97038.9, 'cm^3/(mol*s)'), + n = 2.54892, + Ea = (24733.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2006, + label = "IC4H8 + HO2 <=> TC4H9O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.104, 'cm^3/(mol*s)'), n=3.45, Ea=(4338, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2007, + label = "IC4H8 + HO2 <=> TC4H8O2H-I", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.869, 98.69], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.67e+14, 'cm^3/(mol*s)'), + n = -2.14, + Ea = (14188, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.25e+06, 'cm^3/(mol*s)'), + n = 0.64, + Ea = (9073, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.96e+06, 'cm^3/(mol*s)'), + n = 0.82, + Ea = (8771, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.05e+13, 'cm^3/(mol*s)'), + n = -0.82, + Ea = (12919, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2008, + label = "IC4H8 + HO2 <=> IC4H8O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.869, 98.69], 'atm'), + arrhenius = [ + Arrhenius(A=(11800, 'cm^3/(mol*s)'), n=2.29, Ea=(11321, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(53000, 'cm^3/(mol*s)'), n=2.1, Ea=(11797, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.47e+09, 'cm^3/(mol*s)'), + n = 0.83, + Ea = (14808, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.96e+17, 'cm^3/(mol*s)'), + n = -1.45, + Ea = (21195, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2009, + label = "TC4H8O2H-I <=> IC4H8O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.9869, 9.869, 98.69], 'atm'), + arrhenius = [ + Arrhenius(A=(5.23e+17, 's^-1'), n=-2.97, Ea=(8215, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.39e+22, 's^-1'), n=-3.9, Ea=(11424, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4e+25, 's^-1'), n=-4.5, Ea=(13952, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.21e+27, 's^-1'), n=-4.66, Ea=(16324, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2010, + label = "IC4H7 + CH3O2 <=> IC4H7O + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.33e+12, 'cm^3/(mol*s)'), + n = -0.158, + Ea = (-1417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.66e+14, 'cm^3/(mol*s)'), + n = -0.642, + Ea = (-349.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.595e+17, 'cm^3/(mol*s)'), + n = -1.52, + Ea = (2379.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.78e+14, 'cm^3/(mol*s)'), + n = -0.684, + Ea = (3615.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5470, 'cm^3/(mol*s)'), n=2.74, Ea=(1144.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2011, + label = "IC4H7 + CH3O2 <=> IC4H7OOCH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.91e+31, 'cm^3/(mol*s)'), + n = -7.23, + Ea = (1336.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.31e+42, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (5568.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+45, 'cm^3/(mol*s)'), + n = -10.6, + Ea = (7851.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+37, 'cm^3/(mol*s)'), + n = -7.92, + Ea = (6497.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+29, 'cm^3/(mol*s)'), + n = -5.28, + Ea = (4539.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2012, + label = "IC4H7OOCH3 <=> IC4H7O + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.49e+58, 's^-1'), n=-13.9, Ea=(54266.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+54, 's^-1'), n=-12.4, Ea=(54193.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+46, 's^-1'), n=-9.81, Ea=(52468.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+36, 's^-1'), n=-6.54, Ea=(49429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.56e+27, 's^-1'), n=-3.61, Ea=(46333.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2013, + label = "IC4H7 + HO2 <=> IC4H7O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = -0.158, + Ea = (-1417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.98e+14, 'cm^3/(mol*s)'), + n = -0.642, + Ea = (-349.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.77e+17, 'cm^3/(mol*s)'), + n = -1.52, + Ea = (2379.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.93e+15, 'cm^3/(mol*s)'), + n = -0.684, + Ea = (3615.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (16400, 'cm^3/(mol*s)'), + n = 2.74, + Ea = (1144.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2014, + label = "IC4H7 + HO2 <=> IC4H7OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.91e+31, 'cm^3/(mol*s)'), + n = -7.23, + Ea = (1336.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.31e+42, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (5568.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.03e+45, 'cm^3/(mol*s)'), + n = -10.6, + Ea = (7851.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+37, 'cm^3/(mol*s)'), + n = -7.92, + Ea = (6497.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.44e+32, 'cm^3/(mol*s)'), + n = -6.01, + Ea = (6053.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2015, + label = "IC4H7 + HO2 <=> IC3H5CHO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.09, 'cm^3/(mol*s)'), + n = 3.01, + Ea = (-3421.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(63.5, 'cm^3/(mol*s)'), n=2.5, Ea=(-2341.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (605000, 'cm^3/(mol*s)'), + n = 1.39, + Ea = (595.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (310000, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (2677.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.07e-05, 'cm^3/(mol*s)'), + n = 4.59, + Ea = (927.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2016, + label = "IC4H7OOH <=> IC3H5CHO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.99e+50, 's^-1'), n=-12.7, Ea=(53531.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.72e+47, 's^-1'), n=-11.5, Ea=(54360.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+40, 's^-1'), n=-8.84, Ea=(53179.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.54e+28, 's^-1'), n=-5, Ea=(49919.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.48e+16, 's^-1'), n=-1.12, Ea=(45949.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2017, + label = "IC4H7OOH <=> IC4H7O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.49e+58, 's^-1'), n=-13.9, Ea=(54266.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+54, 's^-1'), n=-12.4, Ea=(54193.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+46, 's^-1'), n=-9.81, Ea=(52468.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+36, 's^-1'), n=-6.54, Ea=(49429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.28e+27, 's^-1'), n=-3.61, Ea=(46333.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2018, + label = "IC4H7O <=> C3H5-T + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(7.26e+06, 's^-1'), n=0.182, Ea=(17815.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.97e+16, 's^-1'), n=-2.5, Ea=(20878.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.64e+23, 's^-1'), n=-4.23, Ea=(23565, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+26, 's^-1'), n=-4.56, Ea=(24622.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+29, 's^-1'), n=-5.37, Ea=(26645, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.63e+31, 's^-1'), n=-5.59, Ea=(28915.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.52e+25, 's^-1'), n=-3.61, Ea=(27863.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2019, + label = "IC4H7O <=> IC3H5OCH2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.17e+20, 's^-1'), n=-4.15, Ea=(12121.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.79e+24, 's^-1'), n=-5.03, Ea=(14606.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+26, 's^-1'), n=-5.16, Ea=(16124.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+28, 's^-1'), n=-5.4, Ea=(18165.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.42e+28, 's^-1'), n=-5.17, Ea=(19691.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.57e+24, 's^-1'), n=-3.86, Ea=(19395.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.35e+18, 's^-1'), n=-1.73, Ea=(17386.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2020, + label = "IC4H7O <=> IC3H6CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(5.25e-49, 's^-1'), n=15.5, Ea=(-15639.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.46e-88, 's^-1'), n=27.6, Ea=(-35995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.44e-22, 's^-1'), n=8.38, Ea=(-3819, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.23e+12, 's^-1'), n=-1.44, Ea=(10829.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.48e+42, 's^-1'), n=-9.91, Ea=(25297.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+38, 's^-1'), n=-8.16, Ea=(25974.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.67e+21, 's^-1'), n=-2.74, Ea=(20337.7, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2021, + label = "IC4H7O <=> IC3H5CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3e+15, 's^-1'), n=-2.31, Ea=(14667.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+22, 's^-1'), n=-3.96, Ea=(18283, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.95e+23, 's^-1'), n=-3.99, Ea=(19143.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+25, 's^-1'), n=-4.24, Ea=(20311.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e+28, 's^-1'), n=-4.89, Ea=(22765.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.41e+27, 's^-1'), n=-4.28, Ea=(23770.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.57e+20, 's^-1'), n=-2.06, Ea=(22040.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2022, + label = "IC4H7O <=> C3H6 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(6.62e+16, 's^-1'), n=-2.84, Ea=(13197, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.26e+20, 's^-1'), n=-3.53, Ea=(15469.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+21, 's^-1'), n=-3.64, Ea=(16584.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+24, 's^-1'), n=-4.16, Ea=(18985, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.42e+25, 's^-1'), n=-4.4, Ea=(22382.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.86e+21, 's^-1'), n=-2.73, Ea=(23658.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.75e+08, 's^-1'), n=1.14, Ea=(20922.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2023, + label = "IC3H5OCH2 <=> C3H5-T + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.3e+09, 's^-1'), n=-0.638, Ea=(19747.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.36e+21, 's^-1'), n=-3.9, Ea=(23945.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.91e+29, 's^-1'), n=-5.9, Ea=(27249.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.83e+34, 's^-1'), n=-6.94, Ea=(30690.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.72e+33, 's^-1'), n=-6.5, Ea=(33002.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.68e+27, 's^-1'), n=-4.26, Ea=(33305.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.81e+14, 's^-1'), n=-0.326, Ea=(31553.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2024, + label = "IC3H5OCH2 <=> IC3H6CHO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(8.01e-92, 's^-1'), n=27.8, Ea=(-37321.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.78e-11, 's^-1'), n=3.7, Ea=(-2766.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.11e+15, 's^-1'), n=-2.76, Ea=(15937.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.48e+25, 's^-1'), n=-5.2, Ea=(21532.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.97e+34, 's^-1'), n=-7.41, Ea=(28116.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.62e+22, 's^-1'), n=-3.56, Ea=(25806.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.51e+20, 's^-1'), n=-2.63, Ea=(29288.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2025, + label = "IC3H5OCH2 <=> IC3H5CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(4.93e+24, 's^-1'), n=-5.05, Ea=(20108.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.14e+28, 's^-1'), n=-5.8, Ea=(22219.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+32, 's^-1'), n=-6.64, Ea=(25108.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.6e+34, 's^-1'), n=-7.11, Ea=(28209.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.17e+34, 's^-1'), n=-6.64, Ea=(30647.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.17e+28, 's^-1'), n=-4.71, Ea=(31231.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.98e+18, 's^-1'), n=-1.62, Ea=(30129.8, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2026, + label = "IC3H5OCH2 <=> C3H6 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(8.23e+26, 's^-1'), n=-5.84, Ea=(19356.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.32e+29, 's^-1'), n=-6.21, Ea=(21293.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.47e+32, 's^-1'), n=-6.96, Ea=(24197.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+36, 's^-1'), n=-7.76, Ea=(28007.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.72e+37, 's^-1'), n=-8.02, Ea=(32394.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.43e+31, 's^-1'), n=-5.81, Ea=(34295.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.73e+14, 's^-1'), n=-0.726, Ea=(32008.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2027, + label = "IC3H6CHO <=> C3H5-T + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(6.89e-69, 's^-1'), n=21.5, Ea=(2638, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.34e-33, 's^-1'), n=11.1, Ea=(16749.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.11e+26, 's^-1'), n=-6.01, Ea=(44116.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.04e+35, 's^-1'), n=-8.31, Ea=(46919.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.52e+40, 's^-1'), n=-9.19, Ea=(50508.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.85e+35, 's^-1'), n=-7.18, Ea=(52038.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+19, 's^-1'), n=-1.94, Ea=(48440, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2028, + label = "IC3H6CHO <=> IC3H5CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(1.61e+10, 's^-1'), n=-1.24, Ea=(32371.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.84e+15, 's^-1'), n=-2.61, Ea=(32878.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.64e+23, 's^-1'), n=-4.6, Ea=(34275.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.58e+31, 's^-1'), n=-6.63, Ea=(37895.4, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.86e+32, 's^-1'), n=-6.3, Ea=(39990.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.57e+23, 's^-1'), n=-3.14, Ea=(38011.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.52e+12, 's^-1'), n=0.214, Ea=(34570.5, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2029, + label = "IC3H6CHO <=> C3H6 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(2.9e+32, 's^-1'), n=-7.24, Ea=(25687.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+33, 's^-1'), n=-7.28, Ea=(27100.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+35, 's^-1'), n=-7.41, Ea=(29027.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.01e+34, 's^-1'), n=-6.7, Ea=(30018.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.76e+27, 's^-1'), n=-4.63, Ea=(28923.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.11e+19, 's^-1'), n=-1.85, Ea=(26239.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.59e+13, 's^-1'), n=0.063, Ea=(24086.3, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2030, + label = "C3H5-T + CH2O <=> IC3H5CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (26000, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (1510.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (51300, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (1675.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (399000, 'cm^3/(mol*s)'), + n = 1.91, + Ea = (2218.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.75e+07, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (3428, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.35e+09, 'cm^3/(mol*s)'), + n = 0.933, + Ea = (5173, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.24e+11, 'cm^3/(mol*s)'), + n = 0.357, + Ea = (8001.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (601000, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (7895.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2031, + label = "C3H5-T + CH2O <=> C3H6 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.11e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1807.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.47e+07, 'cm^3/(mol*s)'), + n = 0.993, + Ea = (1994.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.47e+08, 'cm^3/(mol*s)'), + n = 0.704, + Ea = (2596.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+10, 'cm^3/(mol*s)'), + n = 0.209, + Ea = (3934.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.45e+13, 'cm^3/(mol*s)'), + n = -0.726, + Ea = (6944.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.31e+14, 'cm^3/(mol*s)'), + n = -0.866, + Ea = (10965.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(16.5, 'cm^3/(mol*s)'), n=3.17, Ea=(9399.8, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2032, + label = "IC4H7 + O2 <=> IC4H7O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.09e+10, 'cm^3/(mol*s)'), + n = 0.56725, + Ea = (2290, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2033, + label = "IC4H7O2 <=> IC4H7O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.82e+14, 's^-1'), n=0, Ea=(60620, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2034, + label = "IC4H7O2 <=> IC3H5CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.52e+09, 's^-1'), n=1.02524, Ea=(39460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2035, + label = "IC4H7O2 <=> IC4H6OOH-I", + degeneracy = 1, + kinetics = Arrhenius(A=(141000, 's^-1'), n=1.83586, Ea=(19820, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2036, + label = "IC4H6OOH-I <=> CdCYCCOC + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.82e+12, 's^-1'), n=-0.34545, Ea=(42140, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2037, + label = "IC4H6OOH-I <=> C3H4-A + CH2O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.18e+12, 's^-1'), n=0.91203, Ea=(51390, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2038, + label = "IC4H6OOH-I <=> IC3H5CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.42e+09, 's^-1'), n=0.8739, Ea=(54090, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2039, + label = "IC4H7O2 <=> CCYCCOOC-T1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.19e+08, 's^-1'), n=0.80412, Ea=(28020, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2040, + label = "CCYCCOOC-T1 <=> CCYCCOOC-I2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.56e+13, 's^-1'), n=0, Ea=(38820, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2041, + label = "CCYCCOOC-I2 <=> CHOIC3H6O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.19e+14, 's^-1'), n=0, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2042, + label = "CHOIC3H6O <=> CH3CHCHO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+12, 's^-1'), n=0, Ea=(9780, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2043, + label = "CCYCCOOC-T1 <=> CCY(C2O)CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.56e+11, 's^-1'), n=0.92729, Ea=(17470, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2044, + label = "CCY(C2O)CO <=> CCYCCO-T1 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.74e+13, 's^-1'), n=0, Ea=(18150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2045, + label = "IC4H7O2 <=> C2CYCOOC-I1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07e+08, 's^-1'), n=0.89161, Ea=(29720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2046, + label = "C2CYCOOC-I1 <=> IC3H5OOCH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.41e+13, 's^-1'), n=-0.22618, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2047, + label = "IC3H5OOCH2 <=> CH3COCH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.41e+10, 's^-1'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2048, + label = "C2CYCOOC-I1 <=> CCY(C2O)CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 's^-1'), n=0.1018, Ea=(20320, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2049, + label = "IC4H7O2 + IC4H8 <=> IC4H7 + IC4H7OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.146, 'cm^3/(mol*s)'), n=4.12, Ea=(12802, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2050, + label = "IC4H7O2 + IC4H7 <=> IC4H7O + IC4H7O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.55e+12, 'cm^3/(mol*s)'), + n = -0.158, + Ea = (-1417, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.25e+14, 'cm^3/(mol*s)'), + n = -0.642, + Ea = (-349.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.94e+17, 'cm^3/(mol*s)'), + n = -1.52, + Ea = (2379.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.33e+14, 'cm^3/(mol*s)'), + n = -0.684, + Ea = (3615.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=2.74, Ea=(1144.4, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2051, + label = "IC4H7O2 + IC4H7 <=> IC4H7OOIC4H7", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.78e+30, 'cm^3/(mol*s)'), + n = -7.23, + Ea = (1336.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.58e+42, 'cm^3/(mol*s)'), + n = -10.3, + Ea = (5568.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.58e+44, 'cm^3/(mol*s)'), + n = -10.6, + Ea = (7851.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.98e+36, 'cm^3/(mol*s)'), + n = -7.92, + Ea = (6497.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+31, 'cm^3/(mol*s)'), + n = -6.01, + Ea = (6053.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2052, + label = "IC4H7OOIC4H7 <=> IC4H7O + IC4H7O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.73e+57, 's^-1'), n=-13.9, Ea=(54266.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+53, 's^-1'), n=-12.4, Ea=(54193.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.4e+45, 's^-1'), n=-9.81, Ea=(52468.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.98e+35, 's^-1'), n=-6.54, Ea=(49429, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.2e+26, 's^-1'), n=-3.61, Ea=(46333.1, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2053, + label = "TC4H9O2 + IC4H7 <=> TC4H9O + IC4H7O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2054, + label = "IC4H7O2 + IC4H7O2 <=> IC4H7O + IC4H7O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2055, + label = "IC4H7 + CH3 <=> AC5H10", + degeneracy = 1, + duplicate = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.5e+14, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (-262.3, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (5.865e+60, 'cm^6/(mol^2*s)'), + n = -12.81, + Ea = (6250, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.104, + T3 = (1606, 'K'), + T1 = (60000, 'K'), + T2 = (6118, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""""", +) + +entry( + index = 2056, + label = "IC4H7 + IC4H7 <=> C3H4-A + AC5H10", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 4, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.1e+40, 'cm^3/(mol*s)'), + n = -9.3, + Ea = (12470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.41e+32, 'cm^3/(mol*s)'), + n = -6.8, + Ea = (9180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.26e+28, 'cm^3/(mol*s)'), + n = -5.5, + Ea = (7410, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2057, + label = "IC4H7 + IC4H7 <=> H15DE25DM", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.039, 0.078, 0.156], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.27e+64, 'cm^3/(mol*s)'), + n = -15.935, + Ea = (20230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.5e+59, 'cm^3/(mol*s)'), + n = -14.49, + Ea = (18600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.14e+55, 'cm^3/(mol*s)'), + n = -12.995, + Ea = (16700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2058, + label = "AC5H10 + OH <=> AC5H9-A2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2059, + label = "AC5H10 + H <=> AC5H9-A2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2060, + label = "AC5H10 + CH3 <=> AC5H9-A2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2061, + label = "AC5H10 + O <=> AC5H9-A2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (370000, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (-1130, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2062, + label = "AC5H10 + OH <=> SC4H9 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+10, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2063, + label = "AC5H10 + O <=> SC4H9 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (723000, 'cm^3/(mol*s)'), + n = 2.34, + Ea = (-1050, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2064, + label = "AC5H10 + O <=> IC3H7 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (723000, 'cm^3/(mol*s)'), + n = 2.34, + Ea = (-1050, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2065, + label = "AC5H10 + O <=> IC4H9 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (723000, 'cm^3/(mol*s)'), + n = 2.34, + Ea = (-1050, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2066, + label = "AC5H10 <=> C3H5-T + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.922e+24, 's^-1'), n=-2.409, Ea=(100500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2067, + label = "AC5H9-A2 <=> C3H4-A + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.983e+20, 's^-1'), n=-1.63, Ea=(59240, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2068, + label = "AC5H10 + H <=> AC5H9-C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(337600, 'cm^3/(mol*s)'), n=2.36, Ea=(207, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2069, + label = "AC5H10 + H <=> AC5H9-D + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.95e+06, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (4471, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2070, + label = "AC5H10 + OH <=> AC5H9-C + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(27640, 'cm^3/(mol*s)'), n=2.64, Ea=(-1919, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2071, + label = "AC5H10 + OH <=> AC5H9-D + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.01e+07, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-35, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2072, + label = "AC5H10 + CH3 <=> AC5H9-C + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.69, 'cm^3/(mol*s)'), n=3.31, Ea=(4002, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2073, + label = "AC5H10 + CH3 <=> AC5H9-D + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.27, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2074, + label = "AC5H10 + HO2 <=> AC5H9-A2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9639, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2075, + label = "AC5H10 + HO2 <=> AC5H9-C + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2076, + label = "AC5H10 + HO2 <=> AC5H9-D + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(14500, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2077, + label = "AC5H10 + CH3O2 <=> AC5H9-A2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(9639, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2078, + label = "AC5H10 + CH3O2 <=> AC5H9-C + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2079, + label = "AC5H10 + CH3O2 <=> AC5H9-D + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(14500, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2080, + label = "AC5H10 + CH3O <=> AC5H9-A2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2081, + label = "AC5H10 + CH3O <=> AC5H9-C + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(40, 'cm^3/(mol*s)'), n=2.9, Ea=(8609, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2082, + label = "AC5H10 + CH3O <=> AC5H9-D + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.18e+11, 'cm^3/(mol*s)'), n=0, Ea=(4571, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2083, + label = "H15DE25DM + H <=> H15DE25DM-S + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.42e+06, 'cm^3/(mol*s)'), + n = 2.31517, + Ea = (2075.96, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2084, + label = "H15DE25DM + H <=> H15DE25DM-A + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (729000, 'cm^3/(mol*s)'), + n = 2.455, + Ea = (4361.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2085, + label = "H15DE25DM + HO2 <=> H15DE25DM-S + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1, 'cm^3/(mol*s)'), + n = 3.88737, + Ea = (9386.36, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2086, + label = "H15DE25DM + HO2 <=> H15DE25DM-A + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.292, 'cm^3/(mol*s)'), n=4.12, Ea=(12802, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2087, + label = "H15DE25DM + CH3 <=> H15DE25DM-S + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1, 'cm^3/(mol*s)'), + n = 3.64902, + Ea = (3374.05, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2088, + label = "H15DE25DM + CH3 <=> H15DE25DM-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2089, + label = "H15DE25DM + O2 <=> H15DE25DM-S + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(38890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2090, + label = "H15DE25DM + O2 <=> H15DE25DM-A + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.86e+09, 'cm^3/(mol*s)'), + n = 1.301, + Ea = (40939, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2091, + label = "H15DE25DM + O <=> H15DE25DM-S + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.59243e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (13, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2092, + label = "H15DE25DM + O <=> H15DE25DM-A + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.05e+12, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2093, + label = "H15DE25DM + OH <=> H15DE25DM-S + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(89500, 'cm^3/(mol*s)'), n=2.63697, Ea=(-6, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2094, + label = "H15DE25DM + OH <=> H15DE25DM-A + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (253000, 'cm^3/(mol*s)'), + n = 2.46, + Ea = (729.44, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2095, + label = "C3H5-T + B13DE2M <=> H15DE25DM-S", + degeneracy = 1, + kinetics = Arrhenius(A=(7070, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2096, + label = "C3H4-A + AC5H9-D <=> H15DE25DM-A", + degeneracy = 1, + kinetics = Arrhenius( + A = (28400, 'cm^3/(mol*s)'), + n = 2.51815, + Ea = (8847.54, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2097, + label = "AC5H9-D <=> C3H5-T + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.22e+12, 's^-1'), n=0.64, Ea=(29370, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2098, + label = "C2H3 + C3H5-T <=> B13DE2M", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2099, + label = "H + B13DE2MJ <=> B13DE2M", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2100, + label = "B13DE2M + HO2 <=> B13DE2MJ + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0307, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2101, + label = "B13DE2M + H <=> B13DE2MJ + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (364400, 'cm^3/(mol*s)'), + n = 2.455, + Ea = (4361.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2102, + label = "B13DE2M + O2 <=> B13DE2MJ + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.96e+19, 'cm^3/(mol*s)'), + n = -1.67, + Ea = (46192.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2103, + label = "B13DE2M + CH3 <=> B13DE2MJ + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2104, + label = "B13DE2M + CH3O2 <=> B13DE2MJ + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0768, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2105, + label = "B13DE2M + OH <=> B13DE2MJ + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.46e+06, 'cm^3/(mol*s)'), + n = 2.072, + Ea = (1050.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2106, + label = "C2H3 + C3H4-A <=> B13DE2MJ", + degeneracy = 1, + kinetics = Arrhenius(A=(945, 'cm^3/(mol*s)'), n=2.67, Ea=(6850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2107, + label = "B13DE2M + H <=> AC5H9-D", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2108, + label = "B13DE2M + H <=> AC5H9-C", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2109, + label = "C4H612 + CH3 <=> AC5H9-C", + degeneracy = 1, + kinetics = Arrhenius(A=(17600, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2110, + label = "B13DE2M + H <=> CC5H9-B", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.24e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (1230, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2111, + label = "B12DE3M + H <=> CC5H9-B", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.24e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (1230, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2112, + label = "B13DE2M + H <=> CC5H9-A", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2113, + label = "C2H3 + C3H6 <=> CC5H9-A", + degeneracy = 1, + kinetics = Arrhenius(A=(945, 'cm^3/(mol*s)'), n=2.67, Ea=(6850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2114, + label = "AC5H9-C + HO2 <=> AC5H9O-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2115, + label = "AC5H9-C + CH3O2 <=> AC5H9O-C + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2116, + label = "CH3CHO + C3H5-T <=> AC5H9O-C", + degeneracy = 1, + kinetics = Arrhenius(A=(945, 'cm^3/(mol*s)'), n=2.67, Ea=(6850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2117, + label = "AC5H9-C + HO2 <=> B2E2M1OJ + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2118, + label = "AC5H9-C + CH3O2 <=> B2E2M1OJ + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2119, + label = "CH2O + C4H72-2 <=> B2E2M1OJ", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.48, Ea=(6100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2120, + label = "CC5H9-B + HO2 <=> CC5H9O-B + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2121, + label = "CC5H9-B + CH3O2 <=> CC5H9O-B + CH3O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2123, + label = "CC5H9-B + HO2 <=> B2E3M1OJ + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2124, + label = "CC5H9-B + CH3O2 <=> B2E3M1OJ + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2125, + label = "CH2O + IC4H7-I1 <=> B2E3M1OJ", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.48, Ea=(6100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2126, + label = "IC4H7-I1 + O2 <=> CH3COCH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+31, 'cm^3/(mol*s)'), + n = -5.944, + Ea = (5748.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2127, + label = "IC4H7-I1 + O2 <=> TC3H6CHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.38e+18, 'cm^3/(mol*s)'), + n = -2.14, + Ea = (5142.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2128, + label = "IC4H7-I1 + O2 <=> IC3H5CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+19, 'cm^3/(mol*s)'), + n = -2.14, + Ea = (5142.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2129, + label = "IC4H7 <=> IC4H7-I1", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+55, 's^-1'), n=-14.53, Ea=(73800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+51, 's^-1'), n=-13.02, Ea=(73300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.7e+48, 's^-1'), n=-11.73, Ea=(73700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.86e+44, 's^-1'), n=-9.84, Ea=(73400, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2130, + label = "IC4H7-I1 + H <=> C3H4-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.333e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2131, + label = "IC4H7-I1 + H <=> C3H4-P + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.34e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2132, + label = "IC4H7-I1 + O <=> C3H6 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2133, + label = "IC4H7-I1 + OH => C3H6 + HCO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2134, + label = "IC4H7-I1 + HO2 => C3H6 + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2135, + label = "IC4H7-I1 + HCO <=> IC4H8 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2136, + label = "IC4H7-I1 + CH3 <=> C3H4-P + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2137, + label = "H15DE25DM-A + HO2 <=> H15DE25DM-AO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2138, + label = "H15DE2M-T + CH2O <=> H15DE25DM-AO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (4786.58, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2139, + label = "IC4H7 + C3H4-A <=> H15DE2M-T", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2140, + label = "H15DE25DM-S + HO2 <=> H15DE25DM-SO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2141, + label = "IC3H5CHO + IC4H7 <=> H15DE25DM-SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (6329.74, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2142, + label = "C3H5-T + IC4H7CHO <=> H15DE25DM-SO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (15526.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2143, + label = "IC4H7CHO + OH => CH2CHO + C3H4-A + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.064e+07, 'cm^3/(mol*s)'), + n = 2.46, + Ea = (729.44, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2144, + label = "IC4H8 + O2CHO <=> IC4H7 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2145, + label = "IC4H8 + C3H5-A <=> IC4H7 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2146, + label = "IC4H8 + C3H5-S <=> IC4H7 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2147, + label = "IC4H8 + C3H5-T <=> IC4H7 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+11, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2148, + label = "IC4H8 + CH3O2 <=> IC4H7 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.154, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2149, + label = "IC4H8 + CH3CO3 <=> IC4H7 + CH3CO3H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.154, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2150, + label = "IC4H8 + CH3O <=> IC4H7 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.68e+11, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2151, + label = "IC4H7 + O <=> IC3H5CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2152, + label = "IC4H7O <=> IC4H6OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.391e+11, 's^-1'), n=0, Ea=(15600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2153, + label = "IC4H6OH + IC4H8 <=> IC4H7OH + IC4H7", + degeneracy = 1, + kinetics = Arrhenius(A=(470, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2154, + label = "IC4H6OH + H <=> IC4H7OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2155, + label = "C3H4-A + CH2OH <=> IC4H6OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(9200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2156, + label = "IC4H7O + O2 <=> IC3H5CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1649, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2157, + label = "IC4H7O + HO2 <=> IC3H5CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2158, + label = "IC4H7O + CH3 <=> IC3H5CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2159, + label = "IC4H7O + O <=> IC3H5CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2160, + label = "IC4H7O + OH <=> IC3H5CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2161, + label = "IC4H7O + H <=> IC3H5CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.99e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2162, + label = "IC3H5CHO + OH <=> IC3H5CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (61329.9, 'cm^3/(mol*s)'), + n = 2.65, + Ea = (-4586.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2163, + label = "IC3H5CHO + O <=> IC3H5CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+12, 'cm^3/(mol*s)'), n=0, Ea=(1389, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2164, + label = "IC3H5CHO + HO2 <=> IC3H5CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00011773, 'cm^3/(mol*s)'), + n = 4.91966, + Ea = (3684.27, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2165, + label = "IC3H5CHO + CH3 <=> IC3H5CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.24879, 'cm^3/(mol*s)'), + n = 3.63386, + Ea = (4328.93, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2166, + label = "IC3H5CHO + O2 <=> IC3H5CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(40700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2167, + label = "IC3H5CO <=> C3H5-T + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.278e+20, 's^-1'), n=-1.89, Ea=(34460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2168, + label = "IC3H5CHO + H <=> IC3H5CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (714740, 'cm^3/(mol*s)'), + n = 2.35674, + Ea = (1577.16, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2169, + label = "IC3H5CHO + OH <=> IC3H4CHO-A + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.46e+06, 'cm^3/(mol*s)'), + n = 2.072, + Ea = (1050.8, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2170, + label = "IC3H5CHO + O <=> IC3H4CHO-A + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.24e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (5884, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2171, + label = "IC3H5CHO + HO2 <=> IC3H4CHO-A + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0307, 'cm^3/(mol*s)'), + n = 4.403, + Ea = (13547.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2172, + label = "IC3H5CHO + CH3 <=> IC3H4CHO-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2173, + label = "IC3H5CHO + O2 <=> IC3H4CHO-A + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.96e+19, 'cm^3/(mol*s)'), + n = -1.67, + Ea = (46192.1, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2174, + label = "IC3H5CHO + H <=> IC3H4CHO-A + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (364000, 'cm^3/(mol*s)'), + n = 2.455, + Ea = (4361.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2175, + label = "C3H4-A + HCO <=> IC3H4CHO-A", + degeneracy = 1, + kinetics = Arrhenius( + A = (40209.7, 'cm^3/(mol*s)'), + n = 2.51815, + Ea = (8847.54, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2176, + label = "TC3H6OCHO + OH <=> TC3H6CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.018e+17, 'cm^3/(mol*s)'), + n = -1.2, + Ea = (21010, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2177, + label = "TC3H6OCHO <=> CH3COCH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.98e+13, 's^-1'), n=0, Ea=(9700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2178, + label = "IC3H5CHO + H <=> TC3H6CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2179, + label = "IC3H6CO + H <=> TC3H6CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(4800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2180, + label = "TC3H6CHO + H2 <=> IC3H7CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (216000, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (18990, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2181, + label = "IC4H7O + H <=> IC4H7OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2182, + label = "IC4H7OH + H <=> IC4H8OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(1200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2183, + label = "IC4H7O + H2 <=> IC4H7OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.05e+06, 'cm^3/(mol*s)'), n=2, Ea=(17830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2184, + label = "IC4H7 + OH <=> IC4H7OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2185, + label = "IC4H7OH + HCO <=> IC4H7O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.02e+11, 'cm^3/(mol*s)'), n=0, Ea=(18160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2186, + label = "NC5H12 <=> NC3H7 + C2H5", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(1.18e+96, 's^-1'), n=-23.17, Ea=(126046, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.855e+89, 's^-1'), n=-20.9, Ea=(125630, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.55e+76, 's^-1'), n=-17.02, Ea=(120458, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.475e+71, 's^-1'), n=-15.54, Ea=(117854, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.16e+64, 's^-1'), n=-13.43, Ea=(113815, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.55e+58, 's^-1'), n=-11.79, Ea=(110456, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.02e+53, 's^-1'), n=-10.15, Ea=(106996, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9e+45, 's^-1'), n=-8.13, Ea=(102538, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2187, + label = "NC5H12 <=> PC4H9 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(7.09e+92, 's^-1'), n=-22.46, Ea=(126235, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.83e+86, 's^-1'), n=-20.36, Ea=(126331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.24e+74, 's^-1'), n=-16.63, Ea=(121640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.03e+69, 's^-1'), n=-15.18, Ea=(119142, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+62, 's^-1'), n=-13.09, Ea=(115199, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.47e+56, 's^-1'), n=-11.44, Ea=(111875, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.36e+51, 's^-1'), n=-9.8, Ea=(108418, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.74e+43, 's^-1'), n=-7.75, Ea=(103923, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2188, + label = "NC5H12 <=> C5H11-1 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(1.99e+74, 's^-1'), n=-17.75, Ea=(124798, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.72e+76, 's^-1'), n=-18.01, Ea=(131106, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.42e+72, 's^-1'), n=-16.46, Ea=(132942, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.56e+69, 's^-1'), n=-15.52, Ea=(132148, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.64e+64, 's^-1'), n=-13.92, Ea=(130026, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+59, 's^-1'), n=-12.48, Ea=(127648, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+54, 's^-1'), n=-10.89, Ea=(124707, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.28e+46, 's^-1'), n=-8.67, Ea=(120241, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2189, + label = "NC5H12 <=> C5H11-2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(6.93e+79, 's^-1'), n=-19.24, Ea=(125716, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.69e+79, 's^-1'), n=-18.83, Ea=(130425, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.34e+73, 's^-1'), n=-16.63, Ea=(130412, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.64e+69, 's^-1'), n=-15.52, Ea=(129087, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.77e+63, 's^-1'), n=-13.74, Ea=(126353, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+58, 's^-1'), n=-12.21, Ea=(123622, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+53, 's^-1'), n=-10.57, Ea=(120451, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+45, 's^-1'), n=-8.36, Ea=(115883, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2190, + label = "NC5H12 <=> C5H11-3 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(3.49e+79, 's^-1'), n=-19.24, Ea=(125716, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.88e+79, 's^-1'), n=-18.84, Ea=(130425, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.18e+73, 's^-1'), n=-16.63, Ea=(130412, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.84e+69, 's^-1'), n=-15.52, Ea=(129087, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.41e+63, 's^-1'), n=-13.74, Ea=(126353, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.17e+58, 's^-1'), n=-12.21, Ea=(123622, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.32e+52, 's^-1'), n=-10.57, Ea=(120451, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.26e+45, 's^-1'), n=-8.36, Ea=(115883, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2191, + label = "NC5H12 + H <=> C5H11-1 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(349000, 'cm^3/(mol*s)'), n=2.69, Ea=(6450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2192, + label = "NC5H12 + H <=> C5H11-2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.6e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2193, + label = "NC5H12 + H <=> C5H11-3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2194, + label = "NC5H12 + OH <=> C5H11-1 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.732e+07, 'cm^3/(mol*s)'), + n = 1.813, + Ea = (868.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2195, + label = "NC5H12 + OH <=> C5H11-2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.411e+10, 'cm^3/(mol*s)'), + n = 0.935, + Ea = (504.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2196, + label = "NC5H12 + OH <=> C5H11-3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.721e+06, 'cm^3/(mol*s)'), + n = 1.811, + Ea = (-1015.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2197, + label = "NC5H12 + O <=> C5H11-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+14, 'cm^3/(mol*s)'), n=0, Ea=(7850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2198, + label = "NC5H12 + O <=> C5H11-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.62e+13, 'cm^3/(mol*s)'), n=0, Ea=(5200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2199, + label = "NC5H12 + O <=> C5H11-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(5200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2200, + label = "NC5H12 + CH3 <=> C5H11-1 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2201, + label = "NC5H12 + CH3 <=> C5H11-2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (168000, 'cm^3/(mol*s)'), + n = 2.133, + Ea = (7574, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2202, + label = "NC5H12 + CH3 <=> C5H11-3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(84000, 'cm^3/(mol*s)'), n=2.133, Ea=(7574, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2203, + label = "NC5H12 + HO2 <=> C5H11-1 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(40.8, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2204, + label = "NC5H12 + HO2 <=> C5H11-2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(126.4, 'cm^3/(mol*s)'), n=3.37, Ea=(13720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2205, + label = "NC5H12 + HO2 <=> C5H11-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(63.2, 'cm^3/(mol*s)'), n=3.37, Ea=(13720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2206, + label = "NC5H12 + CH3O2 <=> C5H11-1 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.386, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2207, + label = "NC5H12 + CH3O2 <=> C5H11-2 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(20.37, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2208, + label = "NC5H12 + CH3O2 <=> C5H11-3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(10.19, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2209, + label = "NC5H12 + C2H5 <=> C5H11-1 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2210, + label = "NC5H12 + C2H5 <=> C5H11-2 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2211, + label = "NC5H12 + C2H5 <=> C5H11-3 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2212, + label = "NC5H12 + C2H3 <=> C5H11-1 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2213, + label = "NC5H12 + C2H3 <=> C5H11-2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+11, 'cm^3/(mol*s)'), n=0, Ea=(16800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2214, + label = "NC5H12 + C2H3 <=> C5H11-3 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(16800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2215, + label = "NC5H12 + C5H11-1 <=> C5H11-2 + NC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2216, + label = "NC5H12 + C5H11-1 <=> C5H11-3 + NC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2217, + label = "NC5H12 + C5H11-2 <=> C5H11-3 + NC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(12300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2218, + label = "NC5H12 + O2CHO <=> C5H11-1 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.386, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2219, + label = "NC5H12 + O2CHO <=> C5H11-2 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(20.37, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2220, + label = "NC5H12 + O2CHO <=> C5H11-3 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(10.19, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2221, + label = "NC5H12 + CH3O <=> C5H11-1 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2222, + label = "NC5H12 + CH3O <=> C5H11-2 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2223, + label = "NC5H12 + CH3O <=> C5H11-3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2224, + label = "NC5H12 + O2 <=> C5H11-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(52800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2225, + label = "NC5H12 + O2 <=> C5H11-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(50160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2226, + label = "NC5H12 + O2 <=> C5H11-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(50160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2227, + label = "C5H11-1 <=> C2H4 + NC3H7", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(4410, 's^-1'), n=2.192, Ea=(18827, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.06e+20, 's^-1'), n=-2.628, Ea=(29232, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.17e+28, 's^-1'), n=-4.578, Ea=(34864, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.47e+24, 's^-1'), n=-3.383, Ea=(34388, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.34e+17, 's^-1'), n=-1.123, Ea=(31176, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2228, + label = "C5H11-1 <=> H + C5H10-1", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.24e-14, 's^-1'), n=7.022, Ea=(15354, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+12, 's^-1'), n=-0.402, Ea=(29991, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.07e+27, 's^-1'), n=-4.483, Ea=(39814, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.02e+26, 's^-1'), n=-3.794, Ea=(40806, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.52e+16, 's^-1'), n=-0.987, Ea=(36957, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2229, + label = "C5H11-1 <=> C5H11-2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(1.61e+10, 's^-1'), n=-0.128, Ea=(16305, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.88e+17, 's^-1'), n=-2.073, Ea=(21414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.09e+18, 's^-1'), n=-2.284, Ea=(23337, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+14, 's^-1'), n=-0.838, Ea=(21871, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+08, 's^-1'), n=0.954, Ea=(19221, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2230, + label = "C5H11-1 <=> C5H11-3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(6.08e-15, 's^-1'), n=6.876, Ea=(11901, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.68e+07, 's^-1'), n=0.667, Ea=(25012, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.26e+19, 's^-1'), n=-2.35, Ea=(32938, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.16e+16, 's^-1'), n=-1.256, Ea=(33072, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.06e+06, 's^-1'), n=1.57, Ea=(29120, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2231, + label = "C5H11-2 <=> C5H11-3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(0.00048, 's^-1'), n=3.725, Ea=(28298, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.41e+22, 's^-1'), n=-3.517, Ea=(42976, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.57e+32, 's^-1'), n=-6.005, Ea=(50425, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.12e+24, 's^-1'), n=-3.514, Ea=(48305, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.59e+14, 's^-1'), n=-0.404, Ea=(43709, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2232, + label = "C5H11-2 <=> C3H6 + C2H5", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(8.54e+25, 's^-1'), n=-4.241, Ea=(31303, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.34e+31, 's^-1'), n=-5.581, Ea=(35992, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.63e+28, 's^-1'), n=-4.592, Ea=(36186, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.77e+20, 's^-1'), n=-2.108, Ea=(32927, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.56e+14, 's^-1'), n=-0.301, Ea=(30124, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2233, + label = "C5H11-2 <=> C5H10-1 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(8.26e+10, 's^-1'), n=-0.118, Ea=(29715, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.92e+26, 's^-1'), n=-4.456, Ea=(39997, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.81e+29, 's^-1'), n=-4.969, Ea=(43662, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.22e+20, 's^-1'), n=-2.16, Ea=(40523, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.05e+11, 's^-1'), n=0.526, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2234, + label = "C5H11-2 <=> C5H10-2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(2.797e+13, 's^-1'), n=-0.833, Ea=(30422.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.922e+27, 's^-1'), n=-4.775, Ea=(39987, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.504e+29, 's^-1'), n=-5.063, Ea=(43150.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.026e+21, 's^-1'), n=-2.275, Ea=(39953.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.141e+12, 's^-1'), n=0.287, Ea=(36068.2, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2235, + label = "C5H11-3 <=> C4H8-1 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(1.31e+16, 's^-1'), n=-1.137, Ea=(29671, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.85e+25, 's^-1'), n=-3.643, Ea=(35787, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.01e+24, 's^-1'), n=-3.13, Ea=(36363, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.98e+16, 's^-1'), n=-0.793, Ea=(33017, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+11, 's^-1'), n=0.685, Ea=(30583, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2236, + label = "C5H11-3 <=> C5H10-2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(5.119e+06, 's^-1'), n=1.511, Ea=(29138.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.068e+22, 's^-1'), n=-2.949, Ea=(38765.5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.298e+25, 's^-1'), n=-3.569, Ea=(41777.2, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.104e+16, 's^-1'), n=-0.983, Ea=(38322.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.214e+10, 's^-1'), n=1.047, Ea=(35008.7, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2237, + label = "C5H10-1 <=> C2H5 + C3H5-A", + degeneracy = 1, + kinetics = Arrhenius(A=(9.864e+21, 's^-1'), n=-2.086, Ea=(75060, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2238, + label = "C5H10-1 + H <=> C5H91-3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(337600, 'cm^3/(mol*s)'), n=2.36, Ea=(207, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2239, + label = "C5H10-1 + H <=> C5H91-4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2240, + label = "C5H10-1 + H <=> C5H91-5 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(665000, 'cm^3/(mol*s)'), n=2.54, Ea=(6756, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2241, + label = "C5H10-1 + O <=> C5H91-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(660000, 'cm^3/(mol*s)'), n=2.43, Ea=(1210, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2242, + label = "C5H10-1 + O <=> C5H91-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(551000, 'cm^3/(mol*s)'), n=2.45, Ea=(2830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2243, + label = "C5H10-1 + O <=> C5H91-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2244, + label = "C5H10-1 + OH <=> C5H91-3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(27640, 'cm^3/(mol*s)'), n=2.64, Ea=(-1919, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2245, + label = "C5H10-1 + OH <=> C5H91-4 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.67e+07, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-35, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2246, + label = "C5H10-1 + OH <=> C5H91-5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.27e+09, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2247, + label = "C5H10-1 + CH3 <=> C5H91-3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.69, 'cm^3/(mol*s)'), n=3.31, Ea=(4002, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2248, + label = "C5H10-1 + CH3 <=> C5H91-4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.51, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2249, + label = "C5H10-1 + CH3 <=> C5H91-5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.4521, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2250, + label = "C5H10-1 + O2 <=> C5H91-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(37220, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2251, + label = "C5H10-1 + O2 <=> C5H91-4 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(49640, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2252, + label = "C5H10-1 + O2 <=> C5H91-5 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(52290, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2253, + label = "C5H10-1 + HO2 <=> C5H91-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2254, + label = "C5H10-1 + HO2 <=> C5H91-4 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2255, + label = "C5H10-1 + HO2 <=> C5H91-5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2256, + label = "C5H10-1 + CH3O2 <=> C5H91-3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2257, + label = "C5H10-1 + CH3O2 <=> C5H91-4 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2258, + label = "C5H10-1 + CH3O2 <=> C5H91-5 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2259, + label = "C5H10-1 + CH3O <=> C5H91-3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(40, 'cm^3/(mol*s)'), n=2.9, Ea=(8609, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2260, + label = "C5H10-1 + CH3O <=> C5H91-4 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+11, 'cm^3/(mol*s)'), n=0, Ea=(4571, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2261, + label = "C5H10-1 + CH3O <=> C5H91-5 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.17e+11, 'cm^3/(mol*s)'), n=0, Ea=(6458, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2262, + label = "C5H10-2 + H <=> C5H91-3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2263, + label = "C5H10-2 + H <=> C5H92-4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(337600, 'cm^3/(mol*s)'), n=2.36, Ea=(207, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2264, + label = "C5H10-2 + H <=> C5H92-5 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(665100, 'cm^3/(mol*s)'), n=2.54, Ea=(6756, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2265, + label = "C5H10-2 + O <=> C5H91-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(441000, 'cm^3/(mol*s)'), n=2.42, Ea=(3150, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2266, + label = "C5H10-2 + O <=> C5H92-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(990000, 'cm^3/(mol*s)'), n=2.43, Ea=(1210, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2267, + label = "C5H10-2 + O <=> C5H92-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(980000, 'cm^3/(mol*s)'), n=2.43, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2268, + label = "C5H10-2 + OH <=> C5H91-3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2269, + label = "C5H10-2 + OH <=> C5H92-4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(27640, 'cm^3/(mol*s)'), n=2.64, Ea=(-1919, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2270, + label = "C5H10-2 + OH <=> C5H92-5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.27e+09, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1586, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2271, + label = "C5H10-2 + CH3 <=> C5H91-3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2272, + label = "C5H10-2 + CH3 <=> C5H92-4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.69, 'cm^3/(mol*s)'), n=3.31, Ea=(4002, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2273, + label = "C5H10-2 + CH3 <=> C5H92-5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.4521, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2274, + label = "C5H10-2 + O2 <=> C5H91-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(39900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2275, + label = "C5H10-2 + O2 <=> C5H92-4 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(37220, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2276, + label = "C5H10-2 + O2 <=> C5H92-5 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(52290, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2277, + label = "C5H10-2 + HO2 <=> C5H91-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9639, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2278, + label = "C5H10-2 + HO2 <=> C5H92-4 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2279, + label = "C5H10-2 + HO2 <=> C5H92-5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2280, + label = "C5H10-2 + CH3O2 <=> C5H91-3 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(9639, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2281, + label = "C5H10-2 + CH3O2 <=> C5H92-4 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(4820, 'cm^3/(mol*s)'), n=2.55, Ea=(10530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2282, + label = "C5H10-2 + CH3O2 <=> C5H92-5 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(23800, 'cm^3/(mol*s)'), n=2.55, Ea=(16490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2283, + label = "C5H10-2 + CH3O <=> C5H91-3 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2284, + label = "C5H10-2 + CH3O <=> C5H92-4 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(40, 'cm^3/(mol*s)'), n=2.9, Ea=(8609, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2285, + label = "C5H10-2 + CH3O <=> C5H92-5 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.17e+11, 'cm^3/(mol*s)'), n=0, Ea=(6458, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2286, + label = "C5H9O1-3 + OH <=> C5H91-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.088e+15, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (15720, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2287, + label = "C5H9O1-3 + CH3O <=> C5H91-3 + CH3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.946e+17, 'cm^3/(mol*s)'), + n = -1.65, + Ea = (20480, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2288, + label = "C5H9O1-3 + C2H5O <=> C5H91-3 + C2H5O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.893e+14, 'cm^3/(mol*s)'), + n = -0.72, + Ea = (18330, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2289, + label = "C5H9O2-4 + OH <=> C5H92-4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.027e+15, 'cm^3/(mol*s)'), + n = -1.24, + Ea = (15890, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2290, + label = "C5H9O2-4 + CH3O <=> C5H92-4 + CH3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.863e+17, 'cm^3/(mol*s)'), + n = -1.82, + Ea = (20650, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2291, + label = "C5H9O2-4 + C2H5O <=> C5H92-4 + C2H5O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.493e+14, 'cm^3/(mol*s)'), + n = -0.89, + Ea = (18490, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2292, + label = "C4H6 + CH3 <=> C5H91-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2293, + label = "CdCCdCC + H <=> C5H91-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2294, + label = "C3H6 + C2H3 <=> C5H91-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2295, + label = "C2H4 + C3H5-A <=> C5H91-5", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2296, + label = "CdCCdCC + H <=> C5H92-4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.24e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (1230, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2297, + label = "C2H4 + C3H5-S <=> C5H92-5", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2298, + label = "C5H9O1-3 <=> C2H3CHO + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(3.131e+19, 's^-1'), n=-1.85, Ea=(10670, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2299, + label = "C5H9O1-3 <=> C2H5CHO + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.417e+18, 's^-1'), n=-1.56, Ea=(23340, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2300, + label = "CdCCdCC + OH <=> CH2O + C4H71-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2301, + label = "CdCCdCC + OH <=> C2H3CHO + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2302, + label = "CdCCdCC + OH <=> CH3CHO + C3H5-S", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2303, + label = "C5H9O2-4 <=> CH3CHCHCHO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.983e+15, 's^-1'), n=-1.13, Ea=(9941, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2304, + label = "C5H9O2-4 <=> CH3CHO + C3H5-S", + degeneracy = 1, + kinetics = Arrhenius(A=(1.073e+22, 's^-1'), n=-2.66, Ea=(29650, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2305, + label = "C5H10-2 <=> CH3 + C4H71-3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.486e+19, 's^-1'), n=-1.367, Ea=(76320, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.527e+104, 'cm^3/(mol*s)'), + n = -24.826, + Ea = (94800, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.005301, + T3 = (143.7, 'K'), + T1 = (1.677e+13, 'K'), + T2 = (3671, 'K'), + efficiencies = {}, + ), + shortDesc = u"""""", +) + +entry( + index = 2306, + label = "C5H11-1 + O2 <=> C5H10-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.837, 'cm^3/(mol*s)'), n=3.59, Ea=(11960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2307, + label = "C5H11-2 + O2 <=> C5H10-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.535, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2308, + label = "C5H11-2 + O2 <=> C5H10-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2309, + label = "C5H11-3 + O2 <=> C5H10-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.14, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2310, + label = "C5H11-1 + HO2 <=> C5H11O-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2311, + label = "C5H11-2 + HO2 <=> C5H11O-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2312, + label = "C5H11-3 + HO2 <=> C5H11O-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2313, + label = "C5H11-1 + CH3O2 <=> C5H11O-1 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2314, + label = "C5H11-2 + CH3O2 <=> C5H11O-2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2315, + label = "C5H11-3 + CH3O2 <=> C5H11O-3 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2316, + label = "C5H11O2-1 + NC5H12 <=> C5H11O2H-1 + C5H11-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2317, + label = "C5H11O2-2 + NC5H12 <=> C5H11O2H-2 + C5H11-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2318, + label = "C5H11O2-3 + NC5H12 <=> C5H11O2H-3 + C5H11-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2319, + label = "C5H11O2-1 + NC5H12 <=> C5H11O2H-1 + C5H11-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.064e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2320, + label = "C5H11O2-2 + NC5H12 <=> C5H11O2H-2 + C5H11-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.064e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2321, + label = "C5H11O2-3 + NC5H12 <=> C5H11O2H-3 + C5H11-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.064e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2322, + label = "C5H11O2-1 + NC5H12 <=> C5H11O2H-1 + C5H11-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2323, + label = "C5H11O2-2 + NC5H12 <=> C5H11O2H-2 + C5H11-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2324, + label = "C5H11O2-3 + NC5H12 <=> C5H11O2H-3 + C5H11-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2325, + label = "C5H11-1 + C5H11O2-1 <=> C5H11O-1 + C5H11O-1", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2326, + label = "C5H11-1 + C5H11O2-2 <=> C5H11O-1 + C5H11O-2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2327, + label = "C5H11-1 + C5H11O2-3 <=> C5H11O-1 + C5H11O-3", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2328, + label = "C5H11-2 + C5H11O2-1 <=> C5H11O-2 + C5H11O-1", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2329, + label = "C5H11-2 + C5H11O2-2 <=> C5H11O-2 + C5H11O-2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2330, + label = "C5H11-2 + C5H11O2-3 <=> C5H11O-2 + C5H11O-3", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2331, + label = "C5H11-3 + C5H11O2-1 <=> C5H11O-3 + C5H11O-1", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2332, + label = "C5H11-3 + C5H11O2-2 <=> C5H11O-3 + C5H11O-2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2333, + label = "C5H11-3 + C5H11O2-3 <=> C5H11O-3 + C5H11O-3", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2334, + label = "C5H11O2-1 + C5H11O2-2 => O2 + C5H11O-1 + C5H11O-2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2335, + label = "C5H11O2-1 + C5H11O2-3 => O2 + C5H11O-1 + C5H11O-3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2336, + label = "C5H11O2-1 + CH3O2 => O2 + C5H11O-1 + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2337, + label = "C5H11O2-1 + C5H11O2-1 => O2 + C5H11O-1 + C5H11O-1", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2338, + label = "C5H11O2H-1 + HO2 <=> C5H11O2-1 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2339, + label = "C5H11O2H-1 + O2 <=> C5H11O2-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.746e+13, 'cm^3/(mol*s)'), + n = -0.791, + Ea = (33620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2340, + label = "C5H11O2-2 + CH3O2 => O2 + C5H11O-2 + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2341, + label = "C5H11O2-2 + C5H11O2-3 => C5H11O-2 + C5H11O-3 + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2342, + label = "C5H11O2-2 + C5H11O2-2 => O2 + C5H11O-2 + C5H11O-2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2343, + label = "C5H11O2H-2 + HO2 <=> C5H11O2-2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2344, + label = "C5H11O2H-2 + O2 <=> C5H11O2-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.38e+13, 'cm^3/(mol*s)'), + n = -0.812, + Ea = (33640, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2345, + label = "C5H11O2-3 + CH3O2 => O2 + C5H11O-3 + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2346, + label = "C5H11O2-3 + C5H11O2-3 => O2 + C5H11O-3 + C5H11O-3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2347, + label = "C5H11O2H-3 + HO2 <=> C5H11O2-3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2348, + label = "C5H11O2H-3 + O2 <=> C5H11O2-3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.38e+13, 'cm^3/(mol*s)'), + n = -0.812, + Ea = (33640, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2349, + label = "C5H11O2H-1 <=> C5H11O-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.303e+18, 's^-1'), n=-0.89, Ea=(45630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2350, + label = "C5H11O2H-2 <=> C5H11O-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.232e+20, 's^-1'), n=-1.4, Ea=(45750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2351, + label = "C5H11O2H-3 <=> C5H11O-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.422e+20, 's^-1'), n=-1.34, Ea=(45690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2352, + label = "CH2O + PC4H9 <=> C5H11O-1", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(3457, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2353, + label = "CH3CHO + NC3H7 <=> C5H11O-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.33e+10, 'cm^3/(mol*s)'), n=0, Ea=(6397, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2354, + label = "C2H5 + C2H5CHO <=> C5H11O-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.67e+10, 'cm^3/(mol*s)'), n=0, Ea=(6193, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2355, + label = "C5H11-1 + O2 <=> C5H11O2-1", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.865e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2356, + label = "C5H11-2 + O2 <=> C5H11O2-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.487e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2357, + label = "C5H11-3 + O2 <=> C5H11O2-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.487e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2358, + label = "C5H11O2-1 <=> C5H10OOH1-2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2359, + label = "C5H11O2-1 <=> C5H10OOH1-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2360, + label = "C5H11O2-1 <=> C5H10OOH1-4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.718e+06, 's^-1'), n=1.2, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2361, + label = "C5H11O2-1 <=> C5H10OOH1-5", + degeneracy = 1, + kinetics = Arrhenius(A=(294100, 's^-1'), n=1.5, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2362, + label = "C5H11O2-2 <=> C5H10OOH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2363, + label = "C5H11O2-2 <=> C5H10OOH2-3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.716e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2364, + label = "C5H11O2-2 <=> C5H10OOH2-4", + degeneracy = 1, + kinetics = Arrhenius(A=(7.033e+10, 's^-1'), n=0.2, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2365, + label = "C5H11O2-2 <=> C5H10OOH2-5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2366, + label = "C5H11O2-3 <=> C5H10OOH3-1", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2367, + label = "C5H11O2-3 <=> C5H10OOH3-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.432e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2368, + label = "C5H11O2-1 <=> C5H10-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.58e+07, 's^-1'), n=1.58, Ea=(28500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2369, + label = "C5H11O2-2 <=> C5H10-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.403e+09, 's^-1'), n=1.13, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2370, + label = "C5H11O2-2 <=> C5H10-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.14e+09, 's^-1'), n=1.01, Ea=(29362, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2371, + label = "C5H11O2-3 <=> C5H10-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+10, 's^-1'), n=0.73, Ea=(29883, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2372, + label = "C5H10OOH1-2 <=> C5H10O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.34e+09, 's^-1'), n=0.93, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2373, + label = "C5H10OOH1-3 <=> C5H10O1-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.45e+08, 's^-1'), n=0.9, Ea=(15300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2374, + label = "C5H10OOH1-4 <=> C5H10O1-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+07, 's^-1'), n=0.94, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2375, + label = "C5H10OOH1-5 <=> C5H10O1-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.89e+07, 's^-1'), n=0.76, Ea=(11300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2376, + label = "C5H10OOH2-1 <=> C5H10O1-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.16e+11, 's^-1'), n=0.43, Ea=(10700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2377, + label = "C5H10OOH2-3 <=> C5H10O2-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.435e+09, 's^-1'), n=0.916, Ea=(9389, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2378, + label = "C5H10OOH2-4 <=> C5H10O2-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.413e+09, 's^-1'), n=0.717, Ea=(15402, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2379, + label = "C5H10OOH2-5 <=> C5H10O1-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.48e+09, 's^-1'), n=0.35, Ea=(11200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2380, + label = "C5H10OOH3-1 <=> C5H10O1-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=0.46, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2381, + label = "C5H10OOH3-2 <=> C5H10O2-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.336e+10, 's^-1'), n=0.791, Ea=(9583, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2382, + label = "C5H10O1-2 + OH => CH2CO + NC3H7 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2383, + label = "C5H10O1-3 + OH => C2H4 + C2H5CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2384, + label = "C5H10O1-4 + OH => CH3COCH2 + C2H4 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2385, + label = "C5H10O1-5 + OH => CH2CH2CHO + C2H4 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2386, + label = "C5H10O2-3 + OH => CH3CHCO + C2H5 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2387, + label = "C5H10O2-4 + OH => CH3CO + C3H6 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2388, + label = "C5H10O1-2 + OH => C2H3CHO + C2H5 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2389, + label = "C5H10O1-3 + OH => HCO + C4H8-1 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2390, + label = "C5H10O1-4 + OH => CH2CHO + C3H6 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2391, + label = "C5H10O1-5 + OH => CH2O + C4H71-3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2392, + label = "C5H10O2-3 + OH => C2H3COCH3 + CH3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2393, + label = "C5H10O2-4 + OH => CH3CHO + C3H5-S + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2394, + label = "C5H10O1-2 + HO2 => CH2CO + NC3H7 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2395, + label = "C5H10O1-3 + HO2 => C2H4 + C2H5CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2396, + label = "C5H10O1-4 + HO2 => CH3COCH2 + C2H4 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2397, + label = "C5H10O1-5 + HO2 => CH2CH2CHO + C2H4 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2398, + label = "C5H10O2-3 + HO2 => CH3CHCO + C2H5 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2399, + label = "C5H10O2-4 + HO2 => CH3CO + C3H6 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2400, + label = "C5H10O1-2 + HO2 => C2H3CHO + C2H5 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2401, + label = "C5H10O1-3 + HO2 => HCO + C4H8-1 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2402, + label = "C5H10O1-4 + HO2 => CH2CHO + C3H6 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2403, + label = "C5H10O1-5 + HO2 => CH2O + C4H71-3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2404, + label = "C5H10O2-3 + HO2 => C2H3COCH3 + CH3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2405, + label = "C5H10O2-4 + HO2 => CH3CHO + C3H5-S + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2406, + label = "C5H10OOH1-2 <=> C5H10-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=0.94, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2407, + label = "C5H10OOH2-1 <=> C5H10-1 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21e+12, 's^-1'), n=0.23, Ea=(15600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2408, + label = "C5H10OOH2-3 <=> C5H10-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.543e+10, 's^-1'), n=0.751, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2409, + label = "C5H10OOH3-2 <=> C5H10-2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.066e+10, 's^-1'), n=0.678, Ea=(15034, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2410, + label = "C5H10OOH1-3 => OH + CH2O + C4H8-1", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9.1e+08, 's^-1'), n=1.4, Ea=(25500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2411, + label = "C5H10OOH2-4 => OH + CH3CHO + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.18e+09, 's^-1'), n=1.2, Ea=(22700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2412, + label = "C5H10OOH3-1 => OH + C2H5CHO + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.096e+18, 's^-1'), n=-1.73, Ea=(26820, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2413, + label = "C5H10OOH1-2 <=> C2H5 + AC3H5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+10, 's^-1'), n=1.02, Ea=(28200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2414, + label = "C5H10OOH2-5 <=> C2H4 + C3H6OOH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(6.86e+13, 's^-1'), n=0.1, Ea=(29000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2415, + label = "C5H10OOH1-4 <=> C3H6 + C2H4O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.08e+11, 's^-1'), n=0.7, Ea=(28700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2416, + label = "C5H10OOH1-2 + O2 <=> C5H10OOH1-2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2417, + label = "C5H10OOH1-3 + O2 <=> C5H10OOH1-3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2418, + label = "C5H10OOH1-4 + O2 <=> C5H10OOH1-4O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2419, + label = "C5H10OOH1-5 + O2 <=> C5H10OOH1-5O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2420, + label = "C5H10OOH2-1 + O2 <=> C5H10OOH2-1O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2421, + label = "C5H10OOH2-3 + O2 <=> C5H10OOH2-3O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2422, + label = "C5H10OOH2-4 + O2 <=> C5H10OOH2-4O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2423, + label = "C5H10OOH2-5 + O2 <=> C5H10OOH2-5O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2424, + label = "C5H10OOH3-1 + O2 <=> C5H10OOH3-1O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2425, + label = "C5H10OOH3-2 + O2 <=> C5H10OOH3-2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2426, + label = "C5H10OOH1-2O2 <=> NC5KET12 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.441e+07, 's^-1'), n=1.6, Ea=(27900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2427, + label = "C5H10OOH1-2O2 <=> C5H93-1,2OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.716e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2428, + label = "C5H10OOH1-2O2 <=> C5H92-4,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.033e+10, 's^-1'), n=0.2, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2429, + label = "C5H10OOH1-2O2 <=> C5H91-4,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2430, + label = "C5H10OOH1-3O2 <=> NC5KET13 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(10980, 's^-1'), n=2.4, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2431, + label = "C5H10OOH1-3O2 <=> C5H92-1,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.432e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2432, + label = "C5H10OOH1-3O2 <=> C5H92-3,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.432e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2433, + label = "C5H10OOH1-3O2 <=> C5H91-3,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2434, + label = "C5H10OOH1-4O2 <=> NC5KET14 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1256, 's^-1'), n=2.2, Ea=(17400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2435, + label = "C5H10OOH1-4O2 <=> C5H92-1,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.033e+10, 's^-1'), n=0.2, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2436, + label = "C5H10OOH1-4O2 <=> C5H93-1,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.716e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2437, + label = "C5H10OOH1-4O2 <=> C5H91-2,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2438, + label = "C5H10OOH1-5O2 <=> NC5KET15 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1115, 's^-1'), n=1.8, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2439, + label = "C5H10OOH1-5O2 <=> C5H92-1,5OOH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.718e+06, 's^-1'), n=1.2, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2440, + label = "C5H10OOH1-5O2 <=> C5H93-1,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2441, + label = "C5H10OOH2-1O2 <=> NC5KET21 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.763e+08, 's^-1'), n=1.2, Ea=(25700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2442, + label = "C5H10OOH2-1O2 <=> C5H93-1,2OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2443, + label = "C5H10OOH2-1O2 <=> C5H92-4,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.718e+06, 's^-1'), n=1.2, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2444, + label = "C5H10OOH2-1O2 <=> C5H91-4,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(294100, 's^-1'), n=1.5, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2445, + label = "C5H10OOH2-3O2 <=> NC5KET23 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.748e+08, 's^-1'), n=1.7, Ea=(26000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2446, + label = "C5H10OOH2-3O2 <=> C5H91-2,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2447, + label = "C5H10OOH2-3O2 <=> C5H92-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.432e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2448, + label = "C5H10OOH2-3O2 <=> C5H91-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2449, + label = "C5H10OOH2-4O2 <=> NC5KET24 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(175.4, 's^-1'), n=3.1, Ea=(17500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2450, + label = "C5H10OOH2-4O2 <=> C5H91-2,4OOH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2451, + label = "C5H10OOH2-4O2 <=> C5H93-2,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.716e+09, 's^-1'), n=0.9, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2452, + label = "C5H10OOH2-5O2 <=> NC5KET25 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(376.8, 's^-1'), n=2.2, Ea=(15300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2453, + label = "C5H10OOH2-5O2 <=> C5H91-2,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(294100, 's^-1'), n=1.5, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2454, + label = "C5H10OOH2-5O2 <=> C5H93-1,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2455, + label = "C5H10OOH2-5O2 <=> C5H92-1,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2456, + label = "C5H10OOH3-1O2 <=> NC5KET31 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(57.86, 's^-1'), n=2.9, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2457, + label = "C5H10OOH3-1O2 <=> C5H92-1,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2458, + label = "C5H10OOH3-1O2 <=> C5H92-3,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.718e+06, 's^-1'), n=1.2, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2459, + label = "C5H10OOH3-1O2 <=> C5H91-3,5OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(294100, 's^-1'), n=1.5, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2460, + label = "C5H10OOH3-2O2 <=> NC5KET32 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.748e+08, 's^-1'), n=1.7, Ea=(26000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2461, + label = "C5H10OOH3-2O2 <=> C5H91-2,3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2462, + label = "C5H10OOH3-2O2 <=> C5H92-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.033e+10, 's^-1'), n=0.2, Ea=(18500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2463, + label = "C5H10OOH3-2O2 <=> C5H91-3,4OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2464, + label = "C5H91-2,3OOH <=> C5H91-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21e+12, 's^-1'), n=0.23, Ea=(15600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2465, + label = "C5H91-3OOH => C2H5CHO + C2H3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2466, + label = "C5H91-3OOH => C2H3CHO + C2H5 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2467, + label = "C5H91-2,4OOH <=> C5H91-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21e+12, 's^-1'), n=0.23, Ea=(15600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2468, + label = "C5H91-4OOH => CH3CHO + C3H5-A + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2469, + label = "C5H91-4OOH => CH3CHCHCHO + CH3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2470, + label = "C5H91-2,5OOH <=> C5H91-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21e+12, 's^-1'), n=0.23, Ea=(15600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2471, + label = "C5H91-5OOH => CH2O + C4H71-4 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2472, + label = "C5H91-3,4OOH => C3KET12 + C2H4 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.096e+18, 's^-1'), n=-1.73, Ea=(26820, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2473, + label = "C5H91-3,5OOH => C3KET13 + C2H4 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.096e+18, 's^-1'), n=-1.73, Ea=(26820, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2474, + label = "C5H91-4,5OOH => AC3H5OOH + C2H4 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.86e+13, 's^-1'), n=0.1, Ea=(29000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2475, + label = "C5H92-1,3OOH <=> C5H91-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=0.94, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2476, + label = "C5H92-1,3OOH <=> C5H92-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.066e+10, 's^-1'), n=0.678, Ea=(15034, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2477, + label = "C5H92-1OOH => CH2O + C4H71-1 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2478, + label = "C5H92-1,4OOH <=> C5H91-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=0.94, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2479, + label = "C5H92-1,4OOH => AC3H5OOH + CH3CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.41e+10, 's^-1'), n=1.02, Ea=(28200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2480, + label = "C5H92-1,5OOH <=> C5H91-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+10, 's^-1'), n=0.94, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2481, + label = "C5H92-1,5OOH <=> AC3H5OOH + C2H4O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+10, 's^-1'), n=1.02, Ea=(28200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2482, + label = "C5H92-3,4OOH <=> C5H92-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.066e+10, 's^-1'), n=0.678, Ea=(15034, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2483, + label = "C5H92-4OOH => CH3CHO + C3H5-S + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2484, + label = "C5H92-4OOH => CH3CHCHCHO + CH3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2485, + label = "C5H92-3,5OOH <=> C5H92-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.066e+10, 's^-1'), n=0.678, Ea=(15034, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2486, + label = "C5H92-5OOH => CH2O + C4H71-3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2487, + label = "C5H92-4,5OOH => HO2CH2CHO + C3H6 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.18e+09, 's^-1'), n=1.2, Ea=(22700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2488, + label = "C5H93-1,2OOH <=> C5H92-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.543e+10, 's^-1'), n=0.751, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2489, + label = "C5H93-1,4OOH <=> C5H92-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.543e+10, 's^-1'), n=0.751, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2490, + label = "C5H93-1,4OOH => CH2O + C4H71-3OOH + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9.1e+08, 's^-1'), n=1.4, Ea=(25500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2491, + label = "C5H93-1,5OOH => CH2O + C4H71-4OOH + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.82e+09, 's^-1'), n=1.4, Ea=(25500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2492, + label = "C5H93-2,4OOH <=> C5H92-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.086e+10, 's^-1'), n=0.751, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2493, + label = "C5H91-2,3OOH <=> C5H9O1-2OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.16e+11, 's^-1'), n=0.43, Ea=(10700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2494, + label = "C5H9O1-2OOH-3 => C2H5CHO + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2495, + label = "C5H91-2,3OOH <=> C5H9O1-3OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=0.46, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2496, + label = "C5H9O1-3OOH-2 => C2H5CHO + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2497, + label = "C5H9O1-3OOH-2 => CH2O + C3H6CHO-1 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2498, + label = "C5H91-2,4OOH <=> C5H9O1-2OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.16e+11, 's^-1'), n=0.43, Ea=(10700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2499, + label = "C5H9O1-2OOH-4 => CH3CHO + C3H5O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2500, + label = "C5H91-2,4OOH <=> C5H9O1-4OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.48e+09, 's^-1'), n=0.35, Ea=(11200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2501, + label = "C5H9O1-4OOH-2 => CH2O + C3H6CHO-2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2502, + label = "C5H9O1-4OOH-2 => C3H6 + OCH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2503, + label = "OCH2CHO <=> CH2O + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2504, + label = "C5H91-2,5OOH <=> C5H9O1-2OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.16e+11, 's^-1'), n=0.43, Ea=(10700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2505, + label = "C5H9O1-2OOH-5 <=> C5H9O1-2O-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.151e+19, 's^-1'), n=-1.31, Ea=(45700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2506, + label = "C5H9O1-2O-5 => CH2O + CH2CHO + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.326e+21, 's^-1'), n=-2.349, Ea=(25084, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2507, + label = "C5H91-2,5OOH <=> C5H9O1-5OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.89e+07, 's^-1'), n=0.76, Ea=(11300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2508, + label = "C5H9O1-5OOH-2 => CH2O + C3H6CHO-3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2509, + label = "C5H9O1-5OOH-2 => C2H4 + CH2OCH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2510, + label = "CH2OCH2CHO <=> CH2O + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(25500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2511, + label = "C5H91-3,4OOH <=> C5H9O1-3OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=0.46, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2512, + label = "C5H9O1-3OOH-4 => CH3CHO + CH2CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2513, + label = "C5H91-3,4OOH <=> C5H9O1-4OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.48e+09, 's^-1'), n=0.35, Ea=(11200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2514, + label = "C5H9O1-4OOH-3 => C2H4 + C2H4OCHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2515, + label = "C2H4OCHO <=> CH3CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2516, + label = "C5H91-3,5OOH <=> C5H9O1-3OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=0.46, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2517, + label = "C5H9O1-3OOH-5 => CH2O + C4H7O1-4 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2518, + label = "C4H7O1-4 <=> CH2O + C3H5-A", + degeneracy = 1, + kinetics = Arrhenius(A=(1.326e+21, 's^-1'), n=-2.349, Ea=(25084, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2519, + label = "C5H91-3,5OOH <=> C5H9O1-5OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.89e+07, 's^-1'), n=0.76, Ea=(11300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2520, + label = "C5H9O1-5OOH-3 <=> CH2CH2OCH2CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2521, + label = "CH2CH2OCH2CH2CHO => CH2O + C2H4 + CH2CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(25500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2522, + label = "C5H91-4,5OOH <=> C5H9O1-4OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.48e+09, 's^-1'), n=0.35, Ea=(11200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2523, + label = "C5H9O1-4OOH-5 => CH2O + C3H6CHO-3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2524, + label = "C5H91-4,5OOH <=> C5H9O1-5OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.89e+07, 's^-1'), n=0.76, Ea=(11300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2525, + label = "C5H92-1,3OOH <=> C5H9O1-2OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.34e+09, 's^-1'), n=0.93, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2526, + label = "C5H92-1,3OOH <=> C5H9O2-3OOH-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.408e+10, 's^-1'), n=0.784, Ea=(9591, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2527, + label = "C5H9O2-3OOH-1 => CH2O + C3H6CHO-1 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2528, + label = "C5H92-1,4OOH <=> C5H9O1-2OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.34e+09, 's^-1'), n=0.93, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2529, + label = "C5H92-1,4OOH <=> C5H9O2-4OOH-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.68e+09, 's^-1'), n=0.7, Ea=(15415, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2530, + label = "C5H9O2-4OOH-1 => CH2O + C3H6CHO-2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2531, + label = "C5H92-1,5OOH <=> C5H9O1-2OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.34e+09, 's^-1'), n=0.93, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2532, + label = "C5H92-1,5OOH <=> C5H9O1-4OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+07, 's^-1'), n=0.94, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2533, + label = "C5H92-3,4OOH <=> C5H9O2-3OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.408e+10, 's^-1'), n=0.784, Ea=(9591, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2534, + label = "C5H92-3,4OOH <=> C5H9O2-4OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.68e+09, 's^-1'), n=0.7, Ea=(15415, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2535, + label = "C5H9O2-4OOH-3 => CH3CHO + CH3CHCHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2536, + label = "C5H92-3,5OOH <=> C5H9O2-3OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.408e+10, 's^-1'), n=0.784, Ea=(9591, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2537, + label = "C5H9O2-3OOH-5 => CH2O + C4H7O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2538, + label = "C5H92-3,5OOH <=> C5H9O1-4OOH-3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+07, 's^-1'), n=0.94, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2539, + label = "C5H92-4,5OOH <=> C5H9O2-4OOH-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.68e+09, 's^-1'), n=0.7, Ea=(15415, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2540, + label = "C5H92-4,5OOH <=> C5H9O1-4OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.82e+07, 's^-1'), n=0.94, Ea=(9000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2541, + label = "C5H93-1,2OOH <=> C5H9O1-3OOH-2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.45e+08, 's^-1'), n=0.9, Ea=(15300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2542, + label = "C5H93-1,2OOH <=> C5H9O2-3OOH-1 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.881e+09, 's^-1'), n=0.9, Ea=(9403, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2543, + label = "C5H93-1,4OOH <=> C5H9O1-3OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.45e+08, 's^-1'), n=0.9, Ea=(15300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2544, + label = "C5H93-1,4OOH <=> C5H9O2-3OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.881e+09, 's^-1'), n=0.9, Ea=(9403, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2545, + label = "C5H93-1,5OOH <=> C5H9O1-3OOH-5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.45e+08, 's^-1'), n=0.9, Ea=(15300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2546, + label = "C5H93-2,4OOH <=> C5H9O2-3OOH-4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.762e+09, 's^-1'), n=0.9, Ea=(9403, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2547, + label = "C5H10OOH1-2O2 <=> C5H92-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.14e+09, 's^-1'), n=1.01, Ea=(29362, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2548, + label = "C5H10OOH1-3O2 <=> C5H92-1OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+10, 's^-1'), n=0.73, Ea=(29883, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2549, + label = "C5H10OOH1-3O2 <=> C5H92-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+10, 's^-1'), n=0.73, Ea=(29883, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2550, + label = "C5H10OOH1-4O2 <=> C5H91-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.403e+09, 's^-1'), n=1.13, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2551, + label = "C5H10OOH1-4O2 <=> C5H92-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.14e+09, 's^-1'), n=1.01, Ea=(29362, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2552, + label = "C5H10OOH1-5O2 <=> C5H91-5OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.58e+07, 's^-1'), n=1.58, Ea=(28500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2553, + label = "C5H10OOH2-3O2 <=> C5H92-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+10, 's^-1'), n=0.73, Ea=(29883, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2554, + label = "C5H10OOH2-4O2 <=> C5H92-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.14e+09, 's^-1'), n=1.01, Ea=(29362, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2555, + label = "C5H10OOH2-4O2 <=> C5H91-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.403e+09, 's^-1'), n=1.13, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2556, + label = "C5H10OOH2-5O2 <=> C5H91-4OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.58e+07, 's^-1'), n=1.58, Ea=(28500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2557, + label = "C5H10OOH3-1O2 <=> C5H91-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.58e+07, 's^-1'), n=1.58, Ea=(28500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2558, + label = "C5H10OOH3-2O2 <=> C5H91-3OOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.403e+09, 's^-1'), n=1.13, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2559, + label = "NC5KET12 <=> CHOC4H8O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2560, + label = "CHOC4H8O <=> NC3H7CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2561, + label = "NC5KET13 <=> CHOCH2C3H6O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2562, + label = "CHOCH2C3H6O <=> C2H5CHO + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2563, + label = "NC5KET14 <=> CHOCH2CH2C2H4O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2564, + label = "CHOCH2CH2C2H4O <=> CH3CHO + CH2CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2565, + label = "NC5KET15 <=> CHOCH2CH2CH2CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2566, + label = "CHOCH2CH2CH2CH2O <=> CH2O + C3H6CHO-3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2567, + label = "NC5KET21 <=> C3H7COCH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2568, + label = "C3H7COCH2O <=> CH2O + NC3H7CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2569, + label = "NC5KET23 <=> CH3COC3H6O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2570, + label = "CH3COC3H6O <=> C2H5CHO + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2571, + label = "NC5KET24 <=> CH3COCH2C2H4O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2572, + label = "CH3COCH2C2H4O <=> CH3CHO + CH3COCH2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2573, + label = "NC5KET25 <=> CH3COCH2CH2CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2574, + label = "CH3COCH2CH2CH2O <=> CH2O + CH2CH2COCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2575, + label = "NC5KET31 <=> C2H5COCH2CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2576, + label = "C2H5COCH2CH2O <=> C2H5COCH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2577, + label = "NC5KET32 <=> C2H5COC2H4O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2578, + label = "C2H5COC2H4O <=> CH3CHO + C2H5CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2579, + label = "C5H10-1 + OH <=> C5H10OH-1", + degeneracy = 1, + kinetics = Arrhenius(A=(4.75e+12, 'cm^3/(mol*s)'), n=0, Ea=(-782, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2580, + label = "C5H10-2 + OH <=> C5H10OH-2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.75e+12, 'cm^3/(mol*s)'), n=0, Ea=(-782, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2581, + label = "C5H10OH-1 + O2 <=> O2C5H10OH-1", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2582, + label = "O2C5H10OH-1 => NC3H7CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+10, 's^-1'), n=0, Ea=(18860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2583, + label = "C5H10OH-2 + O2 <=> O2C5H10OH-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2584, + label = "O2C5H10OH-2 => C2H5CHO + CH3CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+10, 's^-1'), n=0, Ea=(18860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2585, + label = "IC5H12 <=> IC3H7 + C2H5", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(4.07e+95, 's^-1'), n=-23.37, Ea=(121614, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+90, 's^-1'), n=-21.55, Ea=(122339, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.58e+79, 's^-1'), n=-18.27, Ea=(119001, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.96e+75, 's^-1'), n=-16.97, Ea=(117015, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.41e+69, 's^-1'), n=-15.06, Ea=(113723, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.29e+63, 's^-1'), n=-13.51, Ea=(110811, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.46e+58, 's^-1'), n=-11.91, Ea=(107645, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.55e+51, 's^-1'), n=-9.83, Ea=(103292, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2586, + label = "IC5H12 <=> SC4H9 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(1.05e+93, 's^-1'), n=-22.64, Ea=(121641, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.31e+88, 's^-1'), n=-20.89, Ea=(122563, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.8e+77, 's^-1'), n=-17.67, Ea=(119420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.55e+73, 's^-1'), n=-16.39, Ea=(117484, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.43e+67, 's^-1'), n=-14.49, Ea=(114248, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.81e+61, 's^-1'), n=-12.94, Ea=(111365, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.7e+56, 's^-1'), n=-11.35, Ea=(108218, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.66e+49, 's^-1'), n=-9.26, Ea=(103871, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2587, + label = "IC5H12 <=> IC4H9 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(2.91e+88, 's^-1'), n=-21.68, Ea=(121666, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.79e+84, 's^-1'), n=-20.23, Ea=(123421, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.45e+75, 's^-1'), n=-17.28, Ea=(121108, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.21e+71, 's^-1'), n=-16.05, Ea=(119391, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.56e+65, 's^-1'), n=-14.22, Ea=(116397, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+60, 's^-1'), n=-12.7, Ea=(113651, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.35e+54, 's^-1'), n=-11.12, Ea=(110591, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.49e+47, 's^-1'), n=-9.02, Ea=(106282, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2588, + label = "IC5H12 <=> AC5H11 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(8.01e+67, 's^-1'), n=-16.14, Ea=(118712, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.48e+72, 's^-1'), n=-16.92, Ea=(125626, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.25e+70, 's^-1'), n=-16.14, Ea=(129319, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.57e+68, 's^-1'), n=-15.5, Ea=(129394, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.14e+65, 's^-1'), n=-14.33, Ea=(128592, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.96e+61, 's^-1'), n=-13.21, Ea=(127269, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+57, 's^-1'), n=-11.91, Ea=(125334, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+50, 's^-1'), n=-9.95, Ea=(121933, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2589, + label = "IC5H12 <=> BC5H11 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(1.24e+77, 's^-1'), n=-18.65, Ea=(120361, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.43e+78, 's^-1'), n=-18.53, Ea=(125424, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.48e+73, 's^-1'), n=-16.81, Ea=(126657, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.39e+70, 's^-1'), n=-15.9, Ea=(125951, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.9e+65, 's^-1'), n=-14.41, Ea=(124153, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.95e+61, 's^-1'), n=-13.09, Ea=(122150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.31e+56, 's^-1'), n=-11.63, Ea=(119644, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.03e+49, 's^-1'), n=-9.56, Ea=(115729, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2590, + label = "IC5H12 <=> CC5H11 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(7.61e+73, 's^-1'), n=-17.85, Ea=(119817, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.22e+76, 's^-1'), n=-18.05, Ea=(125581, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.07e+72, 's^-1'), n=-16.65, Ea=(127663, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.79e+69, 's^-1'), n=-15.82, Ea=(127218, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.06e+65, 's^-1'), n=-14.44, Ea=(125747, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.11e+61, 's^-1'), n=-13.18, Ea=(123961, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.77e+56, 's^-1'), n=-11.76, Ea=(121634, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+49, 's^-1'), n=-9.73, Ea=(117871, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2591, + label = "IC5H12 <=> DC5H11 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50], 'atm'), + arrhenius = [ + Arrhenius(A=(7.96e+67, 's^-1'), n=-16.35, Ea=(118712, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.48e+72, 's^-1'), n=-17.13, Ea=(125626, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.21e+70, 's^-1'), n=-16.36, Ea=(129319, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.51e+68, 's^-1'), n=-15.71, Ea=(129394, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+65, 's^-1'), n=-14.55, Ea=(128592, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.94e+61, 's^-1'), n=-13.43, Ea=(127269, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.29e+57, 's^-1'), n=-12.12, Ea=(125334, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.66e+50, 's^-1'), n=-10.17, Ea=(121933, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 2592, + label = "IC5H12 + H <=> AC5H11 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(349000, 'cm^3/(mol*s)'), n=2.69, Ea=(6450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2593, + label = "IC5H12 + H <=> BC5H11 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(602000, 'cm^3/(mol*s)'), n=2.4, Ea=(2583, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2594, + label = "IC5H12 + H <=> CC5H11 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2595, + label = "IC5H12 + H <=> DC5H11 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(174500, 'cm^3/(mol*s)'), n=2.69, Ea=(6450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2596, + label = "IC5H12 + O <=> AC5H11 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.13e+14, 'cm^3/(mol*s)'), n=0, Ea=(7850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2597, + label = "IC5H12 + O <=> BC5H11 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (396800, 'cm^3/(mol*s)'), + n = 2.401, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2598, + label = "IC5H12 + O <=> CC5H11 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (594600, 'cm^3/(mol*s)'), + n = 2.439, + Ea = (2846, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2599, + label = "IC5H12 + O <=> DC5H11 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.046e+06, 'cm^3/(mol*s)'), + n = 2.424, + Ea = (4766, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2600, + label = "IC5H12 + OH <=> AC5H11 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.348e+06, 'cm^3/(mol*s)'), + n = 2.078, + Ea = (375.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2601, + label = "IC5H12 + OH <=> BC5H11 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.844e+06, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (-999.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2602, + label = "IC5H12 + OH <=> CC5H11 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.053e+09, 'cm^3/(mol*s)'), + n = 0.935, + Ea = (504.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2603, + label = "IC5H12 + OH <=> DC5H11 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.366e+07, 'cm^3/(mol*s)'), + n = 1.813, + Ea = (868.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2604, + label = "IC5H12 + CH3 <=> AC5H11 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.904, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2605, + label = "IC5H12 + CH3 <=> BC5H11 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.01e-10, 'cm^3/(mol*s)'), + n = 6.36, + Ea = (893, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2606, + label = "IC5H12 + CH3 <=> CC5H11 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(84000, 'cm^3/(mol*s)'), n=2.133, Ea=(7574, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2607, + label = "IC5H12 + CH3 <=> DC5H11 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.452, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2608, + label = "IC5H12 + HO2 <=> AC5H11 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(40.8, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2609, + label = "IC5H12 + HO2 <=> BC5H11 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(650.4, 'cm^3/(mol*s)'), n=3.01, Ea=(12090, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2610, + label = "IC5H12 + HO2 <=> CC5H11 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(63.2, 'cm^3/(mol*s)'), n=3.37, Ea=(13720, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2611, + label = "IC5H12 + HO2 <=> DC5H11 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(20.4, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2612, + label = "IC5H12 + CH3O2 <=> AC5H11 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.386, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2613, + label = "IC5H12 + CH3O2 <=> BC5H11 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(262, 'cm^3/(mol*s)'), n=3.12, Ea=(11100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2614, + label = "IC5H12 + CH3O2 <=> CC5H11 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(10.19, 'cm^3/(mol*s)'), n=3.58, Ea=(14810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2615, + label = "IC5H12 + CH3O2 <=> DC5H11 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(0.693, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2616, + label = "IC5H12 + CH3O <=> AC5H11 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2617, + label = "IC5H12 + CH3O <=> BC5H11 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+10, 'cm^3/(mol*s)'), n=0, Ea=(2800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2618, + label = "IC5H12 + CH3O <=> CC5H11 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2619, + label = "IC5H12 + CH3O <=> DC5H11 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2620, + label = "IC5H12 + O2 <=> AC5H11 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(52800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2621, + label = "IC5H12 + O2 <=> BC5H11 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(48000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2622, + label = "IC5H12 + O2 <=> CC5H11 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(50160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2623, + label = "IC5H12 + O2 <=> DC5H11 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(52800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2624, + label = "IC5H12 + C2H5 <=> AC5H11 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2625, + label = "IC5H12 + C2H5 <=> BC5H11 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2626, + label = "IC5H12 + C2H5 <=> CC5H11 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2627, + label = "IC5H12 + C2H5 <=> DC5H11 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2628, + label = "IC5H12 + C2H3 <=> AC5H11 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2629, + label = "IC5H12 + C2H3 <=> BC5H11 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(14300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2630, + label = "IC5H12 + C2H3 <=> CC5H11 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(16800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2631, + label = "IC5H12 + C2H3 <=> DC5H11 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=0, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2632, + label = "IC5H12 + AC5H11 <=> BC5H11 + IC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(7900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2633, + label = "IC5H12 + AC5H11 <=> CC5H11 + IC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2634, + label = "IC5H12 + AC5H11 <=> DC5H11 + IC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(12300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2635, + label = "IC5H12 + BC5H11 <=> CC5H11 + IC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(10400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2636, + label = "IC5H12 + BC5H11 <=> DC5H11 + IC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(12300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2637, + label = "IC5H12 + CC5H11 <=> DC5H11 + IC5H12", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(12300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2638, + label = "IC5H12 + O2CHO <=> AC5H11 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.68e+13, 'cm^3/(mol*s)'), n=0, Ea=(20440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2639, + label = "IC5H12 + O2CHO <=> BC5H11 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.5, Ea=(12260, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2640, + label = "IC5H12 + O2CHO <=> CC5H11 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(17690, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2641, + label = "IC5H12 + O2CHO <=> DC5H11 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(20440, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2642, + label = "C3H6 + C2H5 <=> AC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1420, 'cm^3/(mol*s)'), n=2.67, Ea=(6850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2643, + label = "C4H8-1 + CH3 <=> AC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1890, 'cm^3/(mol*s)'), n=2.67, Ea=(6850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2644, + label = "AC5H10 + H <=> AC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.25e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2645, + label = "AC5H11 <=> DC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 's^-1'), n=0, Ea=(21100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2646, + label = "IC4H8 + CH3 <=> BC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(44000, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2647, + label = "AC5H10 + H <=> BC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.06e+12, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (1230, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2648, + label = "BC5H10 + H <=> BC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.25e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2649, + label = "C4H8-2 + CH3 <=> CC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1890, 'cm^3/(mol*s)'), n=2.67, Ea=(6850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2650, + label = "BC5H10 + H <=> CC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2651, + label = "CC5H10 + H <=> CC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.25e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2652, + label = "C2H4 + IC3H7 <=> DC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.48, Ea=(6130, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2653, + label = "CC5H10 + H <=> DC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+11, 'cm^3/(mol*s)'), + n = 0.51, + Ea = (2620, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2654, + label = "AC5H11 + O2 <=> AC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.837, 'cm^3/(mol*s)'), n=3.59, Ea=(11960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2655, + label = "BC5H11 + O2 <=> AC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.535, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2656, + label = "BC5H11 + O2 <=> BC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2657, + label = "CC5H11 + O2 <=> BC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.07, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2658, + label = "CC5H11 + O2 <=> CC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.535, 'cm^3/(mol*s)'), n=3.71, Ea=(9322, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2659, + label = "DC5H11 + O2 <=> CC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.837, 'cm^3/(mol*s)'), n=3.59, Ea=(11960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2660, + label = "AC5H11 + HO2 <=> AC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2661, + label = "BC5H11 + HO2 <=> BC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2662, + label = "CC5H11 + HO2 <=> CC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2663, + label = "DC5H11 + HO2 <=> DC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2664, + label = "AC5H11 + CH3O2 <=> AC5H11O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2665, + label = "BC5H11 + CH3O2 <=> BC5H11O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2666, + label = "CC5H11 + CH3O2 <=> CC5H11O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2667, + label = "DC5H11 + CH3O2 <=> DC5H11O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2668, + label = "AC5H10 <=> IC4H7 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(1.9e+20, 's^-1'), n=-1.582, Ea=(75930, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2669, + label = "BC5H10 <=> C4H72-2 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.217e+23, 's^-1'), n=-1.926, Ea=(101400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2670, + label = "BC5H10 <=> IC4H7 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.61e+19, 's^-1'), n=-1.017, Ea=(79020, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2671, + label = "CC5H10 <=> C4H71-3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.302e+21, 's^-1'), n=-1.639, Ea=(76140, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2672, + label = "BC5H10 + OH <=> IC3H7 + CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+10, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2673, + label = "CC5H10 + OH <=> IC4H9 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+10, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2674, + label = "BC5H10 + H <=> AC5H9-C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(346000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2675, + label = "BC5H10 + H <=> CC5H9-B + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2676, + label = "BC5H10 + OH <=> AC5H9-C + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2677, + label = "BC5H10 + OH <=> CC5H9-B + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2678, + label = "BC5H10 + CH3 <=> AC5H9-C + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2679, + label = "BC5H10 + CH3 <=> CC5H9-B + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2680, + label = "BC5H10 + HO2 <=> AC5H9-C + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2681, + label = "BC5H10 + HO2 <=> CC5H9-B + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9639, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2682, + label = "BC5H10 + CH3O2 <=> AC5H9-C + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(19280, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2683, + label = "BC5H10 + CH3O2 <=> CC5H9-B + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(9639, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2684, + label = "BC5H10 + CH3O <=> AC5H9-C + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(180, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2685, + label = "BC5H10 + CH3O <=> CC5H9-B + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90, 'cm^3/(mol*s)'), n=2.95, Ea=(11990, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2686, + label = "CC5H10 + H <=> CC5H9-A + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.9e+06, 'cm^3/(mol*s)'), n=2.4, Ea=(4471, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2687, + label = "CC5H10 + H <=> CC5H9-B + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.65e+06, 'cm^3/(mol*s)'), n=2.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2688, + label = "CC5H10 + OH <=> CC5H9-A + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+08, 'cm^3/(mol*s)'), n=1.61, Ea=(-35, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2689, + label = "CC5H10 + OH <=> CC5H9-B + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(614, 'cm^3/(mol*s)'), n=3.2, Ea=(-3500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2690, + label = "CC5H10 + CH3 <=> CC5H9-A + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.53, 'cm^3/(mol*s)'), n=3.46, Ea=(5481, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2691, + label = "CC5H10 + CH3 <=> CC5H9-B + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.613, 'cm^3/(mol*s)'), n=3.1, Ea=(2330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2692, + label = "CC5H10 + HO2 <=> CC5H9-A + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(28920, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2693, + label = "CC5H10 + HO2 <=> CC5H9-B + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1810, 'cm^3/(mol*s)'), n=2.5, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2694, + label = "CC5H10 + CH3O2 <=> CC5H9-A + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(28920, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2695, + label = "CC5H10 + CH3O2 <=> CC5H9-B + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1810, 'cm^3/(mol*s)'), n=2.5, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2696, + label = "CC5H10 + CH3O <=> CC5H9-A + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.35e+11, 'cm^3/(mol*s)'), n=0, Ea=(4571, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2697, + label = "CC5H10 + CH3O <=> CC5H9-B + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(10, 'cm^3/(mol*s)'), n=2.85, Ea=(5231, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2698, + label = "AC5H9-A2 + HO2 <=> AC5H9O-A2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2699, + label = "AC5H9-A2 + CH3O2 <=> AC5H9O-A2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2700, + label = "AC5H9-A2 + C2H5O2 <=> AC5H9O-A2 + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2701, + label = "AC5H9-C + C2H5O2 <=> AC5H9O-C + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2702, + label = "AC5H9-D <=> AC5H9-A2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.113e+12, 's^-1'), n=0, Ea=(31700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2703, + label = "CC5H9-B + C2H5O2 <=> CC5H9O-B + C2H5O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.64e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2704, + label = "AC5H9O-A2 <=> C4H71-2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9.21e+17, 's^-1'), n=-1.43, Ea=(30330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2705, + label = "CC5H9O-B <=> CH3COCH3 + C2H3", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(7.813e+13, 's^-1'), n=-0.25, Ea=(22330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2706, + label = "AC5H11O2 + IC5H12 <=> AC5H11O2H + AC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2707, + label = "BC5H11O2 + IC5H12 <=> BC5H11O2H + AC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2708, + label = "CC5H11O2 + IC5H12 <=> CC5H11O2H + AC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2709, + label = "DC5H11O2 + IC5H12 <=> DC5H11O2H + AC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+13, 'cm^3/(mol*s)'), n=0, Ea=(20430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2710, + label = "AC5H11O2 + IC5H12 <=> AC5H11O2H + BC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.016e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2711, + label = "BC5H11O2 + IC5H12 <=> BC5H11O2H + BC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.016e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2712, + label = "CC5H11O2 + IC5H12 <=> CC5H11O2H + BC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.016e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2713, + label = "DC5H11O2 + IC5H12 <=> DC5H11O2H + BC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.016e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2714, + label = "AC5H11O2 + IC5H12 <=> AC5H11O2H + CC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2715, + label = "BC5H11O2 + IC5H12 <=> BC5H11O2H + CC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2716, + label = "CC5H11O2 + IC5H12 <=> CC5H11O2H + CC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2717, + label = "DC5H11O2 + IC5H12 <=> DC5H11O2H + CC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.032e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (17700, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2718, + label = "AC5H11O2 + IC5H12 <=> AC5H11O2H + DC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.048e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (20430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2719, + label = "BC5H11O2 + IC5H12 <=> BC5H11O2H + DC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.048e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (20430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2720, + label = "CC5H11O2 + IC5H12 <=> CC5H11O2H + DC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.048e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (20430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2721, + label = "DC5H11O2 + IC5H12 <=> DC5H11O2H + DC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.048e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (20430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2722, + label = "AC5H11 + AC5H11O2 <=> AC5H11O + AC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2723, + label = "AC5H11 + BC5H11O2 <=> AC5H11O + BC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2724, + label = "AC5H11 + CC5H11O2 <=> AC5H11O + CC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2725, + label = "AC5H11 + DC5H11O2 <=> AC5H11O + DC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2726, + label = "BC5H11 + AC5H11O2 <=> BC5H11O + AC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2727, + label = "BC5H11 + BC5H11O2 <=> BC5H11O + BC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2728, + label = "BC5H11 + CC5H11O2 <=> BC5H11O + CC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2729, + label = "BC5H11 + DC5H11O2 <=> BC5H11O + DC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2730, + label = "CC5H11 + AC5H11O2 <=> CC5H11O + AC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2731, + label = "CC5H11 + BC5H11O2 <=> CC5H11O + BC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2732, + label = "CC5H11 + CC5H11O2 <=> CC5H11O + CC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2733, + label = "CC5H11 + DC5H11O2 <=> CC5H11O + DC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2734, + label = "DC5H11 + AC5H11O2 <=> DC5H11O + AC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2735, + label = "DC5H11 + BC5H11O2 <=> DC5H11O + BC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2736, + label = "DC5H11 + CC5H11O2 <=> DC5H11O + CC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2737, + label = "DC5H11 + DC5H11O2 <=> DC5H11O + DC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2738, + label = "AC5H11O2 + HO2 <=> AC5H11O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2739, + label = "AC5H11O2 + H2O2 <=> AC5H11O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2740, + label = "AC5H11O2 + AC5H11O2 => O2 + AC5H11O + AC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2741, + label = "AC5H11O2 + BC5H11O2 => O2 + AC5H11O + BC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2742, + label = "AC5H11O2 + CC5H11O2 => O2 + AC5H11O + CC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2743, + label = "AC5H11O2 + DC5H11O2 => O2 + AC5H11O + DC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2744, + label = "AC5H11O2 + CH3O2 => AC5H11O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2745, + label = "BC5H11O2 + HO2 <=> BC5H11O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2746, + label = "BC5H11O2 + H2O2 <=> BC5H11O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2747, + label = "BC5H11O2 + BC5H11O2 => O2 + BC5H11O + BC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2748, + label = "BC5H11O2 + CC5H11O2 => O2 + BC5H11O + CC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2749, + label = "BC5H11O2 + DC5H11O2 => O2 + BC5H11O + DC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2750, + label = "BC5H11O2 + CH3O2 => BC5H11O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2751, + label = "CC5H11O2 + HO2 <=> CC5H11O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2752, + label = "CC5H11O2 + H2O2 <=> CC5H11O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2753, + label = "CC5H11O2 + CC5H11O2 => O2 + CC5H11O + CC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2754, + label = "CC5H11O2 + DC5H11O2 => O2 + CC5H11O + DC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2755, + label = "CC5H11O2 + CH3O2 => CC5H11O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2756, + label = "DC5H11O2 + HO2 <=> DC5H11O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2757, + label = "DC5H11O2 + H2O2 <=> DC5H11O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2758, + label = "DC5H11O2 + DC5H11O2 => O2 + DC5H11O + DC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2759, + label = "DC5H11O2 + CH3O2 => DC5H11O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2760, + label = "AC5H11O2H <=> AC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.031e+20, 's^-1'), n=-1.414, Ea=(46072.1, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2761, + label = "BC5H11O2H <=> BC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.618e+20, 's^-1'), n=-1.641, Ea=(45155.6, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2762, + label = "CC5H11O2H <=> CC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.129e+21, 's^-1'), n=-1.555, Ea=(45777.4, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2763, + label = "DC5H11O2H <=> DC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.591e+20, 's^-1'), n=-1.436, Ea=(46103.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2764, + label = "CH2O + SC4H9 <=> AC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(2330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2765, + label = "C2H5 + CH3COCH3 <=> BC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.33e+09, 'cm^3/(mol*s)'), n=0, Ea=(7240, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2766, + label = "CH3CHO + IC3H7 <=> CC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.665e+10, 'cm^3/(mol*s)'), n=0, Ea=(5230, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2767, + label = "CH2O + IC4H9 <=> DC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(2330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2768, + label = "AC5H11 + O2 <=> AC5H11O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.865e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2769, + label = "BC5H11 + O2 <=> BC5H11O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.756e+11, 'cm^3/(mol*s)'), + n = 0.325, + Ea = (-417.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2770, + label = "CC5H11 + O2 <=> CC5H11O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.487e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2771, + label = "DC5H11 + O2 <=> DC5H11O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.865e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2772, + label = "AC5H11O2 <=> AC5H10OOH-A", + degeneracy = 1, + kinetics = Arrhenius(A=(4.91e+07, 's^-1'), n=1.3, Ea=(21500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2773, + label = "AC5H11O2 <=> AC5H10OOH-B", + degeneracy = 1, + kinetics = Arrhenius(A=(2.309e+09, 's^-1'), n=0.8, Ea=(27100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2774, + label = "AC5H11O2 <=> AC5H10OOH-C", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2775, + label = "AC5H11O2 <=> AC5H10OOH-D", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2776, + label = "BC5H11O2 <=> BC5H10OOH-A", + degeneracy = 1, + kinetics = Arrhenius(A=(3.014e+09, 's^-1'), n=1.2, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2777, + label = "BC5H11O2 <=> BC5H10OOH-C", + degeneracy = 1, + kinetics = Arrhenius(A=(6.513e+09, 's^-1'), n=0.7, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2778, + label = "BC5H11O2 <=> BC5H10OOH-D", + degeneracy = 1, + kinetics = Arrhenius(A=(1.504e+08, 's^-1'), n=1.1, Ea=(21900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2779, + label = "CC5H11O2 <=> CC5H10OOH-A", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2780, + label = "CC5H11O2 <=> CC5H10OOH-B", + degeneracy = 1, + kinetics = Arrhenius(A=(7.449e+09, 's^-1'), n=0.6, Ea=(27300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2781, + label = "CC5H11O2 <=> CC5H10OOH-D", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2782, + label = "DC5H11O2 <=> DC5H10OOH-A", + degeneracy = 1, + kinetics = Arrhenius(A=(2.467e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2783, + label = "DC5H11O2 <=> DC5H10OOH-B", + degeneracy = 1, + kinetics = Arrhenius(A=(1.231e+07, 's^-1'), n=1.2, Ea=(15400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2784, + label = "DC5H11O2 <=> DC5H10OOH-C", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2785, + label = "AC5H11O2 <=> AC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.26e+08, 's^-1'), n=1.32, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2786, + label = "BC5H11O2 <=> AC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.448e+10, 's^-1'), n=0.89, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2787, + label = "BC5H11O2 <=> BC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.124e+11, 's^-1'), n=0.58, Ea=(29600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2788, + label = "CC5H11O2 <=> BC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+10, 's^-1'), n=0.71, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2789, + label = "CC5H11O2 <=> CC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.476e+09, 's^-1'), n=1.21, Ea=(29800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2790, + label = "DC5H11O2 <=> CC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.518e+07, 's^-1'), n=1.66, Ea=(28400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2791, + label = "AC5H10OOH-A <=> A-AC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+10, 's^-1'), n=0.36, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2792, + label = "AC5H10OOH-B <=> A-BC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.19e+09, 's^-1'), n=0.88, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2793, + label = "AC5H10OOH-C <=> A-CC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.701e+09, 's^-1'), n=0.734, Ea=(14983, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2794, + label = "AC5H10OOH-D <=> A-DC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2795, + label = "BC5H10OOH-A <=> A-BC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+12, 's^-1'), n=0.15, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2796, + label = "BC5H10OOH-C <=> B-CC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.27e+10, 's^-1'), n=0.52, Ea=(8800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2797, + label = "BC5H10OOH-D <=> B-DC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.03e+10, 's^-1'), n=0.55, Ea=(16200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2798, + label = "CC5H10OOH-A <=> A-CC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.792e+07, 's^-1'), n=1.517, Ea=(16033, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2799, + label = "CC5H10OOH-B <=> B-CC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.36e+10, 's^-1'), n=0.54, Ea=(8900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2800, + label = "CC5H10OOH-D <=> C-DC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.53e+10, 's^-1'), n=0.64, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2801, + label = "DC5H10OOH-A <=> A-DC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2802, + label = "DC5H10OOH-B <=> B-DC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+08, 's^-1'), n=0.92, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2803, + label = "DC5H10OOH-C <=> C-DC5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+10, 's^-1'), n=0.82, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2804, + label = "AC5H10OOH-B <=> AC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.38e+09, 's^-1'), n=0.92, Ea=(14500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2805, + label = "BC5H10OOH-A <=> AC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.89e+13, 's^-1'), n=-0.15, Ea=(15500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2806, + label = "BC5H10OOH-C <=> BC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+11, 's^-1'), n=0.35, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2807, + label = "CC5H10OOH-B <=> BC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.79e+12, 's^-1'), n=0.04, Ea=(15400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2808, + label = "CC5H10OOH-D <=> CC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.83e+09, 's^-1'), n=0.92, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2809, + label = "DC5H10OOH-C <=> CC5H10 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+10, 's^-1'), n=0.72, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2810, + label = "AC5H10OOH-C => OH + CH2O + C4H8-2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.96e+09, 's^-1'), n=1.2, Ea=(23400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2811, + label = "AC5H10OOH-A => OH + CH2O + C4H8-1", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.283e+13, 's^-1'), n=-0.17, Ea=(30090, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2812, + label = "BC5H10OOH-D => OH + CH3COCH3 + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.182e+20, 's^-1'), n=-2.06, Ea=(24210, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2813, + label = "CC5H10OOH-A => OH + CH3CHO + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.53e+09, 's^-1'), n=1.2, Ea=(21900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2814, + label = "DC5H10OOH-B => OH + CH2O + IC4H8", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.27e+08, 's^-1'), n=1.4, Ea=(23600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2815, + label = "AC5H10OOH-A + O2 <=> AC5H10OOH-AO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2816, + label = "AC5H10OOH-B + O2 <=> AC5H10OOH-BO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.39e+11, 'cm^3/(mol*s)'), + n = 0.325, + Ea = (-417.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2817, + label = "AC5H10OOH-C + O2 <=> AC5H10OOH-CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2818, + label = "AC5H10OOH-D + O2 <=> AC5H10OOH-DO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2819, + label = "BC5H10OOH-A + O2 <=> BC5H10OOH-AO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2820, + label = "BC5H10OOH-C + O2 <=> BC5H10OOH-CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2821, + label = "BC5H10OOH-D + O2 <=> BC5H10OOH-DO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2822, + label = "CC5H10OOH-A + O2 <=> CC5H10OOH-AO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2823, + label = "CC5H10OOH-B + O2 <=> CC5H10OOH-BO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.39e+11, 'cm^3/(mol*s)'), + n = 0.325, + Ea = (-417.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2824, + label = "CC5H10OOH-D + O2 <=> CC5H10OOH-DO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2825, + label = "DC5H10OOH-A + O2 <=> DC5H10OOH-AO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.089e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2826, + label = "DC5H10OOH-B + O2 <=> DC5H10OOH-BO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.39e+11, 'cm^3/(mol*s)'), + n = 0.325, + Ea = (-417.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2827, + label = "DC5H10OOH-C + O2 <=> DC5H10OOH-CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.569e+14, 'cm^3/(mol*s)'), + n = -0.816, + Ea = (-536.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 2828, + label = "AC5H10OOH-AO2 <=> IC5KETAA + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(51880, 's^-1'), n=1.9, Ea=(18800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2829, + label = "AC5H10OOH-AO2 <=> C5H9B-A,AOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.309e+09, 's^-1'), n=0.8, Ea=(27100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2830, + label = "AC5H10OOH-AO2 <=> C5H9C-A,AOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2831, + label = "AC5H10OOH-AO2 <=> C5H9D-A,AOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2832, + label = "AC5H10OOH-BO2 <=> IC5KETAB + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.441e+07, 's^-1'), n=1.6, Ea=(27900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2833, + label = "AC5H10OOH-BO2 <=> C5H9A-A,BOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.014e+09, 's^-1'), n=1.2, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2834, + label = "AC5H10OOH-BO2 <=> C5H9C-A,BOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.513e+09, 's^-1'), n=0.7, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2835, + label = "AC5H10OOH-BO2 <=> C5H9D-A,BOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.504e+08, 's^-1'), n=1.1, Ea=(21900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2836, + label = "AC5H10OOH-CO2 <=> IC5KETAC + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(10980, 's^-1'), n=2.4, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2837, + label = "AC5H10OOH-CO2 <=> C5H9A-A,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2838, + label = "AC5H10OOH-CO2 <=> C5H9B-A,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.449e+09, 's^-1'), n=0.6, Ea=(27300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2839, + label = "AC5H10OOH-CO2 <=> C5H9D-A,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2840, + label = "AC5H10OOH-DO2 <=> IC5KETAD + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4766, 's^-1'), n=1.7, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2841, + label = "AC5H10OOH-DO2 <=> C5H9A-A,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.467e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2842, + label = "AC5H10OOH-DO2 <=> C5H9B-A,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.231e+07, 's^-1'), n=1.2, Ea=(15400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2843, + label = "AC5H10OOH-DO2 <=> C5H9C-A,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2844, + label = "BC5H10OOH-AO2 <=> C5H9A-A,BOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.91e+07, 's^-1'), n=1.3, Ea=(21500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2845, + label = "BC5H10OOH-AO2 <=> C5H9C-A,BOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2846, + label = "BC5H10OOH-AO2 <=> C5H9D-A,BOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2847, + label = "BC5H10OOH-CO2 <=> C5H9A-B,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2848, + label = "BC5H10OOH-CO2 <=> C5H9D-B,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.458e+09, 's^-1'), n=1.1, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2849, + label = "BC5H10OOH-DO2 <=> C5H9A-B,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.467e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2850, + label = "BC5H10OOH-DO2 <=> C5H9C-B,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.009e+08, 's^-1'), n=1.1, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2851, + label = "CC5H10OOH-AO2 <=> IC5KETCA + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(57.86, 's^-1'), n=2.9, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2852, + label = "CC5H10OOH-AO2 <=> C5H9A-A,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.91e+07, 's^-1'), n=1.3, Ea=(21500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2853, + label = "CC5H10OOH-AO2 <=> C5H9B-A,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.309e+09, 's^-1'), n=0.8, Ea=(27100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2854, + label = "CC5H10OOH-AO2 <=> C5H9D-A,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.233e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2855, + label = "CC5H10OOH-BO2 <=> IC5KETCB + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.747e+08, 's^-1'), n=1.7, Ea=(26000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2856, + label = "CC5H10OOH-BO2 <=> C5H9A-B,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.014e+09, 's^-1'), n=1.2, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2857, + label = "CC5H10OOH-BO2 <=> C5H9D-B,COOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.504e+08, 's^-1'), n=1.1, Ea=(21900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2858, + label = "CC5H10OOH-DO2 <=> IC5KETCD + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.763e+08, 's^-1'), n=1.2, Ea=(25700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2859, + label = "CC5H10OOH-DO2 <=> C5H9A-C,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.467e+06, 's^-1'), n=1.5, Ea=(20000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2860, + label = "CC5H10OOH-DO2 <=> C5H9B-C,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.231e+07, 's^-1'), n=1.2, Ea=(15400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2861, + label = "DC5H10OOH-AO2 <=> IC5KETDA + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4766, 's^-1'), n=1.7, Ea=(16600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2862, + label = "DC5H10OOH-AO2 <=> C5H9A-A,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.91e+07, 's^-1'), n=1.3, Ea=(21500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2863, + label = "DC5H10OOH-AO2 <=> C5H9B-A,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.309e+09, 's^-1'), n=0.8, Ea=(27100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2864, + label = "DC5H10OOH-AO2 <=> C5H9C-A,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+07, 's^-1'), n=1.3, Ea=(18200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2865, + label = "DC5H10OOH-BO2 <=> IC5KETDB + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(10980, 's^-1'), n=2.4, Ea=(19900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2866, + label = "DC5H10OOH-BO2 <=> C5H9A-B,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.014e+09, 's^-1'), n=1.2, Ea=(33500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2867, + label = "DC5H10OOH-BO2 <=> C5H9C-B,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.513e+09, 's^-1'), n=0.7, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2868, + label = "DC5H10OOH-CO2 <=> IC5KETDC + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.441e+07, 's^-1'), n=1.6, Ea=(27900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2869, + label = "DC5H10OOH-CO2 <=> C5H9A-C,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.877e+07, 's^-1'), n=1.4, Ea=(20800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2870, + label = "DC5H10OOH-CO2 <=> C5H9B-C,DOOH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.449e+09, 's^-1'), n=0.6, Ea=(27300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2871, + label = "C5H9A-A,BOOH <=> C5H9A-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.89e+13, 's^-1'), n=-0.15, Ea=(15500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2872, + label = "C5H9A-AOOH => CH2O + C4H71-2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2873, + label = "C5H9A-A,COOH => AC4H7OOH + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.978e+08, 's^-1'), n=1.521, Ea=(21890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2874, + label = "C5H9A-A,DOOH <=> AC3H5OOH + C2H4O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.978e+08, 's^-1'), n=1.521, Ea=(21890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2875, + label = "C5H9A-B,COOH <=> C5H9A-COOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.89e+13, 's^-1'), n=-0.15, Ea=(15500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2876, + label = "C5H9A-COOH => CH3CHO + C3H5-T + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2877, + label = "C5H9A-B,DOOH <=> C5H9A-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.89e+13, 's^-1'), n=-0.15, Ea=(15500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2878, + label = "C5H9A-DOOH => CH2O + IC4H7 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2879, + label = "C5H9A-C,DOOH => C3H6 + HO2CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.53e+09, 's^-1'), n=1.2, Ea=(21900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2880, + label = "C5H9B-A,AOOH <=> C5H9A-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.676e+10, 's^-1'), n=0.92, Ea=(14500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2881, + label = "C5H9B-A,COOH <=> C5H9A-COOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.38e+09, 's^-1'), n=0.92, Ea=(14500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2882, + label = "C5H9B-A,COOH <=> C5H9B-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.79e+12, 's^-1'), n=0.04, Ea=(15400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2883, + label = "C5H9B-AOOH => CH2O + C4H72-2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2884, + label = "C5H9B-A,DOOH <=> C5H9A-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.38e+09, 's^-1'), n=0.92, Ea=(14500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2885, + label = "C5H9B-C,DOOH <=> C5H9B-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.79e+12, 's^-1'), n=0.04, Ea=(15400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2886, + label = "C5H9B-DOOH => CH2O + IC4H7 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2887, + label = "C5H9C-A,AOOH => C4H72-1OOH + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.96e+09, 's^-1'), n=1.2, Ea=(23400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2888, + label = "C5H9C-A,BOOH <=> C5H9B-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+11, 's^-1'), n=0.35, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2889, + label = "C5H9C-A,DOOH <=> C5H9C-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+10, 's^-1'), n=0.72, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2890, + label = "C5H9C-AOOH => CH2O + C4H71-3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2891, + label = "C5H9C-B,DOOH <=> C5H9B-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+11, 's^-1'), n=0.35, Ea=(15200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2892, + label = "C5H9C-B,DOOH <=> C5H9C-BOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.24e+10, 's^-1'), n=0.72, Ea=(15000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2893, + label = "C5H9C-BOOH => CH3COCH3 + C2H3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2894, + label = "C5H9D-A,AOOH => AC3H5OOH + C2H4 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.978e+08, 's^-1'), n=1.521, Ea=(21890, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2895, + label = "C5H9D-A,BOOH => IC3H5Q + C2H4 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.96e+09, 's^-1'), n=1.2, Ea=(23400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2896, + label = "C5H9D-A,COOH <=> C5H9C-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.83e+09, 's^-1'), n=0.92, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2897, + label = "C5H9D-B,COOH <=> C5H9C-BOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.83e+09, 's^-1'), n=0.92, Ea=(15100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2898, + label = "C5H9A-A,BOOH <=> C5H9OA-AOOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+10, 's^-1'), n=0.36, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2899, + label = "C5H9OA-AOOH-B => CH2O + C2H5COCH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2900, + label = "C5H9A-A,BOOH <=> C5H9OA-BOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+12, 's^-1'), n=0.15, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2901, + label = "C5H9OA-BOOH-A => CH2O + C2H5COCH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2902, + label = "C5H9A-A,COOH <=> C5H9OA-AOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+10, 's^-1'), n=0.36, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2903, + label = "C5H9OA-AOOH-C => CH3CHO + C3H5O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2904, + label = "C5H9A-A,COOH <=> C5H9OA-COOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.792e+07, 's^-1'), n=1.517, Ea=(16033, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2905, + label = "C5H9OA-COOH-A => CH2O + C4H7O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2906, + label = "C5H9A-A,DOOH <=> C5H9OA-AOOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+10, 's^-1'), n=0.36, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2907, + label = "C5H9OA-AOOH-D => CH2O + AC3H5OCH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2908, + label = "AC3H5OCH2 <=> CH2O + C3H5-A", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(25000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2909, + label = "C5H9A-A,DOOH <=> C5H9OA-DOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2910, + label = "C5H9OA-DOOH-A => CH2O + C4H7O1-4 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2911, + label = "C5H9A-B,COOH <=> C5H9OA-BOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+12, 's^-1'), n=0.15, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2912, + label = "C5H9OA-BOOH-C => CH3CHO + CH3COCH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2913, + label = "C5H9A-B,COOH <=> C5H9OA-COOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.792e+07, 's^-1'), n=1.517, Ea=(16033, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2914, + label = "C5H9OA-COOH-B => CH3CHO + CH3COCH2 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2915, + label = "C5H9A-B,DOOH <=> C5H9OA-BOOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+12, 's^-1'), n=0.15, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2916, + label = "C5H9OA-BOOH-D => CH2O + IC4H7O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2917, + label = "C5H9A-B,DOOH <=> C5H9OA-DOOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2918, + label = "C5H9OA-DOOH-B <=> CH3COCH2OCH2CH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2919, + label = "CH3COCH2OCH2CH2 => CH2O + C2H4 + CH3CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.6e+13, 's^-1'), n=0, Ea=(25500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2920, + label = "C5H9A-C,DOOH <=> C5H9OA-COOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.792e+07, 's^-1'), n=1.517, Ea=(16033, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2921, + label = "C5H9OA-COOH-D => CH2O + IC3H6CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2922, + label = "C5H9A-C,DOOH <=> C5H9OA-DOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2923, + label = "C5H9OA-DOOH-C => CH2O + IC3H6CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2924, + label = "C5H9B-A,AOOH <=> C5H9OA-BOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.19e+09, 's^-1'), n=0.88, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2925, + label = "C5H9B-A,COOH <=> C5H9OA-BOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.19e+09, 's^-1'), n=0.88, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2926, + label = "C5H9B-A,COOH <=> C5H9OB-COOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.36e+10, 's^-1'), n=0.54, Ea=(8900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2927, + label = "C5H9OB-COOH-A => CH2O + CH3CHCOCH3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2928, + label = "C5H9B-A,DOOH <=> C5H9OA-BOOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.19e+09, 's^-1'), n=0.88, Ea=(9600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2929, + label = "C5H9B-A,DOOH <=> C5H9OB-DOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+08, 's^-1'), n=0.92, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2930, + label = "C5H9OB-DOOH-A => CH2O + CH2CH2COCH3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2931, + label = "C5H9B-C,DOOH <=> C5H9OB-COOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.36e+10, 's^-1'), n=0.54, Ea=(8900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2932, + label = "C5H9OB-COOH-D => CH2O + TC3H6CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2933, + label = "C5H9B-C,DOOH <=> C5H9OB-DOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+08, 's^-1'), n=0.92, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2934, + label = "C5H9OB-DOOH-C => CH3COCH3 + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(42600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2935, + label = "C5H9C-A,AOOH <=> C5H9OA-COOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.701e+09, 's^-1'), n=0.734, Ea=(14983, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2936, + label = "C5H9C-A,BOOH <=> C5H9OA-COOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.701e+09, 's^-1'), n=0.734, Ea=(14983, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2937, + label = "C5H9C-A,BOOH <=> C5H9OB-COOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.27e+10, 's^-1'), n=0.52, Ea=(8800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2938, + label = "C5H9C-A,DOOH <=> C5H9OA-COOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.701e+09, 's^-1'), n=0.734, Ea=(14983, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2939, + label = "C5H9C-A,DOOH <=> C5H9OC-DOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+10, 's^-1'), n=0.82, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2940, + label = "C5H9OC-DOOH-A => CH2O + C4H7O2-1 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2941, + label = "C4H7O2-1 <=> CH2O + C3H5-S", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+14, 's^-1'), n=0, Ea=(19000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2942, + label = "C5H9C-B,DOOH <=> C5H9OB-COOH-D + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4.27e+10, 's^-1'), n=0.52, Ea=(8800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2943, + label = "C5H9C-B,DOOH <=> C5H9OC-DOOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+10, 's^-1'), n=0.82, Ea=(10900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2944, + label = "C5H9OC-DOOH-B => CH3COCH3 + CH2CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2945, + label = "C5H9D-A,AOOH <=> C5H9OA-DOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2946, + label = "C5H9D-A,BOOH <=> C5H9OA-DOOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2947, + label = "C5H9D-A,BOOH <=> C5H9OB-DOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.03e+10, 's^-1'), n=0.55, Ea=(16200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2948, + label = "C5H9D-A,COOH <=> C5H9OA-DOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+08, 's^-1'), n=0.67, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2949, + label = "C5H9D-A,COOH <=> C5H9OC-DOOH-A + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.53e+10, 's^-1'), n=0.64, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2950, + label = "C5H9D-B,COOH <=> C5H9OB-DOOH-C + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.03e+10, 's^-1'), n=0.55, Ea=(16200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2951, + label = "C5H9D-B,COOH <=> C5H9OC-DOOH-B + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.53e+10, 's^-1'), n=0.64, Ea=(10500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2952, + label = "AC5H10OOH-AO2 <=> C5H9A-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.26e+08, 's^-1'), n=1.32, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2953, + label = "AC5H10OOH-BO2 <=> C5H9A-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.448e+10, 's^-1'), n=0.89, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2954, + label = "AC5H10OOH-BO2 <=> C5H9B-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.124e+11, 's^-1'), n=0.58, Ea=(29600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2955, + label = "AC5H10OOH-CO2 <=> C5H9B-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+10, 's^-1'), n=0.71, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2956, + label = "AC5H10OOH-CO2 <=> C5H9C-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.476e+09, 's^-1'), n=1.21, Ea=(29800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2957, + label = "AC5H10OOH-DO2 <=> C5H9C-AOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.518e+07, 's^-1'), n=1.66, Ea=(28400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2958, + label = "BC5H10OOH-CO2 <=> C5H9C-BOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.476e+09, 's^-1'), n=1.21, Ea=(29800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2959, + label = "BC5H10OOH-DO2 <=> C5H9C-BOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.518e+07, 's^-1'), n=1.66, Ea=(28400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2960, + label = "CC5H10OOH-AO2 <=> C5H9A-COOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.26e+08, 's^-1'), n=1.32, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2961, + label = "CC5H10OOH-BO2 <=> C5H9A-COOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.448e+10, 's^-1'), n=0.89, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2962, + label = "DC5H10OOH-AO2 <=> C5H9A-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.26e+08, 's^-1'), n=1.32, Ea=(28900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2963, + label = "DC5H10OOH-BO2 <=> C5H9A-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.448e+10, 's^-1'), n=0.89, Ea=(29500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2964, + label = "DC5H10OOH-BO2 <=> C5H9B-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.124e+11, 's^-1'), n=0.58, Ea=(29600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2965, + label = "DC5H10OOH-CO2 <=> C5H9B-DOOH + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.5e+10, 's^-1'), n=0.71, Ea=(30100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2966, + label = "IC5KETAA <=> C2H5CH(CH2O)CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2967, + label = "C2H5CH(CH2O)CHO <=> CH2O + C3H6CHO-1", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2968, + label = "IC5KETAB <=> C3H5O(CH3)CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(41200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2969, + label = "C3H5O(CH3)CHO <=> C2H5COCH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2970, + label = "IC5KETAC <=> C2H4OCH(CH3)CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2971, + label = "C2H4OCH(CH3)CHO <=> CH3CHO + CH3CHCHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2972, + label = "IC5KETAD <=> CH2OC3H6CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2973, + label = "CH2OC3H6CHO <=> CH2O + IC3H6CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2974, + label = "IC5KETCA <=> CH3COCH(CH3)CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2975, + label = "CH3COCH(CH3)CH2O <=> CH2O + CH3CHCOCH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2976, + label = "IC5KETCB <=> CH3CO(CH3)C2H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(41200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2977, + label = "CH3CO(CH3)C2H3O <=> CH3COCH3 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2978, + label = "IC5KETCD <=> CH2OCOCH(CH3)CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2979, + label = "CH2OCOCH(CH3)CH3 <=> CH2O + IC3H7CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2980, + label = "IC5KETDA <=> CHOC3H6CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(42000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2981, + label = "CHOC3H6CH2O <=> CH2O + C3H6CHO-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2982, + label = "IC5KETDB <=> CHOCH2(CH3)C2H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+15, 's^-1'), n=0, Ea=(41200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2983, + label = "CHOCH2(CH3)C2H3O <=> CH3COCH3 + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2984, + label = "IC5KETDC <=> CHOCHOCH(CH3)CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.05e+16, 's^-1'), n=0, Ea=(41600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2985, + label = "CHOCHOCH(CH3)CH3 <=> IC3H7CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+12, 's^-1'), n=0.38, Ea=(11080, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2986, + label = "A-AC5H10O + OH => CH2O + C4H71-2 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2987, + label = "A-BC5H10O + OH => IC3H5CHO + CH3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2988, + label = "A-CC5H10O + OH => C3H6 + CH3CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2989, + label = "A-DC5H10O + OH => C3H6 + CH2CHO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2990, + label = "B-CC5H10O + OH => IC3H5COCH3 + H + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2991, + label = "B-DC5H10O + OH => IC4H8 + HCO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2992, + label = "C-DC5H10O + OH => CH2CO + IC3H7 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2993, + label = "A-AC5H10O + OH => C2H3CHO + C2H5 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2994, + label = "A-BC5H10O + OH => CH2O + C4H72-2 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2995, + label = "A-CC5H10O + OH => C3H5-T + CH3CHO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2996, + label = "A-DC5H10O + OH => CH3CHCHO + C2H4 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2997, + label = "B-CC5H10O + OH => IC3H5CHO + CH3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2998, + label = "B-DC5H10O + OH => CH3COCH3 + C2H3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 2999, + label = "C-DC5H10O + OH => CH3CHCHCHO + CH3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3000, + label = "A-AC5H10O + HO2 => CH2O + C4H71-2 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3001, + label = "A-BC5H10O + HO2 => IC3H5CHO + CH3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3002, + label = "A-CC5H10O + HO2 => C3H6 + CH3CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3003, + label = "A-DC5H10O + HO2 => C3H6 + CH2CHO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3004, + label = "B-CC5H10O + HO2 => IC3H5COCH3 + H + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3005, + label = "B-DC5H10O + HO2 => IC4H8 + HCO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3006, + label = "C-DC5H10O + HO2 => CH2CO + IC3H7 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3007, + label = "A-AC5H10O + HO2 => C2H3CHO + C2H5 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3008, + label = "A-BC5H10O + HO2 => CH2O + C4H72-2 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3009, + label = "A-CC5H10O + HO2 => C3H5-T + CH3CHO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3010, + label = "A-DC5H10O + HO2 => CH3CHCHO + C2H4 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3011, + label = "B-CC5H10O + HO2 => IC3H5CHO + CH3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3012, + label = "B-DC5H10O + HO2 => CH3COCH3 + C2H3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3013, + label = "C-DC5H10O + HO2 => CH3CHCHCHO + CH3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3014, + label = "AC5H10 + OH <=> AC5H10OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1042, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3015, + label = "AC5H10OH + O2 <=> AO2C5H10OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3016, + label = "AO2C5H10OH => C2H5COCH3 + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+10, 's^-1'), n=0, Ea=(18860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3017, + label = "BC5H10 + OH <=> BC5H10OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1042, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3018, + label = "BC5H10OH + O2 <=> BO2C5H10OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3019, + label = "BO2C5H10OH => CH3COCH3 + CH3CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+10, 's^-1'), n=0, Ea=(18860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3020, + label = "CC5H10 + OH <=> CC5H10OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1042, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3021, + label = "CC5H10OH + O2 <=> CO2C5H10OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3022, + label = "CO2C5H10OH => IC3H7CHO + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+10, 's^-1'), n=0, Ea=(18860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3023, + label = "CH3CHCHO + H2 <=> C2H5CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (216000, 'cm^3/(mol*s)'), + n = 2.38, + Ea = (18990, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3024, + label = "IC3H5COCH3 <=> IC3H5CO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.903e+22, 's^-1'), n=-1.752, Ea=(83625.5, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3025, + label = "IC3H5COCH3 <=> C3H5-T + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.07e+24, 's^-1'), n=-2.21, Ea=(96960, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3026, + label = "IC3H5COCH3 + OH <=> IC3H5COCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1192, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3027, + label = "IC3H5COCH3 + O <=> IC3H5COCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(5962, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3028, + label = "IC3H5COCH3 + H <=> IC3H5COCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(6357, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3029, + label = "IC3H5COCH3 + CH3 <=> IC3H5COCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.62e+11, 'cm^3/(mol*s)'), n=0, Ea=(9630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3030, + label = "IC3H5COCH3 + HO2 <=> IC3H5COCH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(20460, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3031, + label = "IC3H5COCH3 + O2 <=> IC3H5COCH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(46000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3032, + label = "IC3H5COCH2 <=> C3H5-T + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.972e+14, 's^-1'), n=0.188, Ea=(51272, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3033, + label = "IC3H5COCH3 + OH <=> AC3H4COCH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+06, 'cm^3/(mol*s)'), n=2, Ea=(-298, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3034, + label = "IC3H5COCH3 + O <=> AC3H4COCH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.03e+10, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (7633, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3035, + label = "IC3H5COCH3 + H <=> AC3H4COCH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(173000, 'cm^3/(mol*s)'), n=2.5, Ea=(2492, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3036, + label = "IC3H5COCH3 + CH3 <=> AC3H4COCH3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.21, 'cm^3/(mol*s)'), n=3.5, Ea=(5675, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3037, + label = "IC3H5COCH3 + HO2 <=> AC3H4COCH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3038, + label = "IC3H5COCH3 + O2 <=> AC3H4COCH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(47590, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3039, + label = "AC3H4COCH3 <=> C3H4-A + CH3CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 's^-1'), n=0, Ea=(60000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3040, + label = "NEOC5H12 <=> TC4H9 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.3, 1, 2, 5, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.57e+105, 's^-1'), n=-26.53, Ea=(123826, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+101, 's^-1'), n=-24.97, Ea=(124575, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.94e+97, 's^-1'), n=-23.87, Ea=(124190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.36e+93, 's^-1'), n=-22.4, Ea=(123102, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.79e+90, 's^-1'), n=-21.41, Ea=(122140, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4e+85, 's^-1'), n=-19.97, Ea=(120475, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.99e+81, 's^-1'), n=-18.77, Ea=(118913, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.1e+77, 's^-1'), n=-17.49, Ea=(117095, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.55e+71, 's^-1'), n=-15.71, Ea=(114337, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.57e+66, 's^-1'), n=-14.32, Ea=(112041, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 3041, + label = "NEOC5H12 <=> NEOC5H11 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.3, 1, 2, 5, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.02e+82, 's^-1'), n=-20.61, Ea=(123687, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.02e+83, 's^-1'), n=-20.76, Ea=(127660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.93e+83, 's^-1'), n=-20.44, Ea=(128998, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.74e+81, 's^-1'), n=-19.79, Ea=(129931, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+80, 's^-1'), n=-19.26, Ea=(130191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.04e+77, 's^-1'), n=-18.4, Ea=(130162, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.44e+75, 's^-1'), n=-17.6, Ea=(129792, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.17e+72, 's^-1'), n=-16.67, Ea=(129063, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.62e+67, 's^-1'), n=-15.22, Ea=(127494, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.76e+63, 's^-1'), n=-13.99, Ea=(125858, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 3042, + label = "NEOC5H12 + H <=> NEOC5H11 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(698000, 'cm^3/(mol*s)'), n=2.69, Ea=(6450, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3043, + label = "NEOC5H12 + O <=> NEOC5H11 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.26e+14, 'cm^3/(mol*s)'), n=0, Ea=(7850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3044, + label = "NEOC5H12 + OH <=> NEOC5H11 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.567e+07, 'cm^3/(mol*s)'), + n = 1.763, + Ea = (743.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3045, + label = "NEOC5H12 + CH3 <=> NEOC5H11 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.808, 'cm^3/(mol*s)'), n=3.65, Ea=(7154, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3046, + label = "NEOC5H12 + HO2 <=> NEOC5H11 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(81.6, 'cm^3/(mol*s)'), n=3.59, Ea=(17160, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3047, + label = "NEOC5H12 + CH3O <=> NEOC5H11 + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3048, + label = "NEOC5H12 + O2 <=> NEOC5H11 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(52800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3049, + label = "NEOC5H12 + C2H5 <=> NEOC5H11 + C2H6", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+11, 'cm^3/(mol*s)'), n=0, Ea=(13400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3050, + label = "NEOC5H12 + C2H3 <=> NEOC5H11 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(18000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3051, + label = "NEOC5H12 + O2CHO <=> NEOC5H11 + HO2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.772, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3052, + label = "NEOC5H12 + CH3O2 <=> NEOC5H11 + CH3O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.772, 'cm^3/(mol*s)'), n=3.97, Ea=(18280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3053, + label = "IC4H6OH + NEOC5H12 <=> IC4H7OH + NEOC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(940, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3054, + label = "IC4H7O + NEOC5H12 <=> IC4H7OH + NEOC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3055, + label = "TC3H6CHO + NEOC5H12 <=> IC3H7CHO + NEOC5H11", + degeneracy = 1, + kinetics = Arrhenius(A=(940, 'cm^3/(mol*s)'), n=3.3, Ea=(19840, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3056, + label = "NEOC5H12 + CH2CCH2OH <=> NEOC5H11 + C3H5OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.59e+12, 'cm^3/(mol*s)'), n=0, Ea=(20500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3057, + label = "NEOC5H11 <=> IC4H8 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 2, 5, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.75e+32, 's^-1'), n=-6.66, Ea=(31143, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.65e+37, 's^-1'), n=-7.68, Ea=(36912, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.53e+39, 's^-1'), n=-7.98, Ea=(41554, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.05e+40, 's^-1'), n=-7.94, Ea=(42640, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e+40, 's^-1'), n=-7.83, Ea=(43859, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.13e+40, 's^-1'), n=-7.75, Ea=(44627, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.15e+40, 's^-1'), n=-7.69, Ea=(45269, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.44e+40, 's^-1'), n=-7.66, Ea=(45920, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.81e+40, 's^-1'), n=-7.67, Ea=(46255, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""""", +) + +entry( + index = 3058, + label = "NEOC5H11 + HO2 <=> NEOC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3059, + label = "NEOC5H11 + CH3O2 <=> NEOC5H11O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3060, + label = "NEOC5H11 + O2 <=> NEOC5H11O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.865e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3061, + label = "NEOC5H11O2 + NEOC5H12 <=> NEOC5H11O2H + NEOC5H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.419e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (20430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3062, + label = "NEOC5H11 + NEOC5H11O2 <=> NEOC5H11O + NEOC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3063, + label = "NEOC5H11O2 + HO2 <=> NEOC5H11O2H + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.75e+10, 'cm^3/(mol*s)'), n=0, Ea=(-3275, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3064, + label = "NEOC5H11O2 + H2O2 <=> NEOC5H11O2H + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3065, + label = "NEOC5H11O2 + CH3O2 => NEOC5H11O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3066, + label = "NEOC5H11O2 + NEOC5H11O2 => O2 + NEOC5H11O + NEOC5H11O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1860, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3067, + label = "NEOC5H11O2H <=> NEOC5H11O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.094e+17, 's^-1'), n=-0.4, Ea=(45110, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3068, + label = "CH2O + TC4H9 <=> NEOC5H11O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+10, 'cm^3/(mol*s)'), n=0, Ea=(2330, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3069, + label = "NEOC5H11O2 <=> NEOC5H10OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.198e+09, 's^-1'), n=1.2, Ea=(21600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3070, + label = "NEOC5H10OOH <=> NEO-C5H10O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.71e+09, 's^-1'), n=0.7, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3071, + label = "NEOC5H10OOH => OH + CH2O + IC4H8", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.64e+09, 's^-1'), n=1.3, Ea=(23700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3072, + label = "NEOC5H10OOH <=> IC4H7OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.64e+07, 's^-1'), n=2, Ea=(28300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3073, + label = "NEOC5H10OOH + O2 <=> NEOC5H10OOH-O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.433e+16, 'cm^3/(mol*s)'), + n = -1.627, + Ea = (198.7, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3074, + label = "NEOC5H10OOH-O2 <=> NEOC5H9Q2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.987e+08, 's^-1'), n=1.2, Ea=(21600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3075, + label = "NEOC5H10OOH-O2 <=> NEOC5KET + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(51880, 's^-1'), n=1.9, Ea=(18800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3076, + label = "NEOC5H9Q2 <=> IC4H7OOH + CH2O2H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.64e+09, 's^-1'), n=1.3, Ea=(23700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3077, + label = "NEOC5H9Q2 <=> CH2C(CH2OOH)2 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.64e+07, 's^-1'), n=2, Ea=(28300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3078, + label = "NEOC5H9Q2 <=> NEOC5H9O-OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.71e+09, 's^-1'), n=0.7, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3079, + label = "NEOC5KET <=> NEOC5KETOX + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3080, + label = "NEOC5KETOX <=> TC3H6CHO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.475e+21, 's^-1'), n=-2.54, Ea=(15830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3081, + label = "NEOC5KETOX <=> NEOC5KEJOL", + degeneracy = 1, + kinetics = Arrhenius(A=(1.203e+09, 's^-1'), n=1.199, Ea=(13600.7, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3082, + label = "NEOC5KEJOL <=> IC4H8OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.273e+21, 's^-1'), n=-2.34, Ea=(11020, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +# RMG does not accept reactions with more than 3 products in its solver +# entry( + # index = 3083, + # label = "NEOC5H9O-OOH => C3H5-T + CH2O + CH2O + OH", + # degeneracy = 1, + # reversible = False, + # kinetics = Arrhenius(A=(1e+16, 's^-1'), n=0, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + # shortDesc = u"""""", +# ) + +entry( + index = 3084, + label = "NEO-C5H10O + OH <=> TC4H8CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3085, + label = "NEO-C5H10O + OH => IC4H7 + CH2O + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3086, + label = "NEO-C5H10O + HO2 <=> TC4H8CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3087, + label = "NEO-C5H10O + HO2 => IC4H7 + CH2O + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(17700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3088, + label = "NEO-C5H10O + H <=> TC4H8CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.544e+07, 'cm^3/(mol*s)'), n=2, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + +entry( + index = 3089, + label = "NEO-C5H10O + H => IC4H7 + CH2O + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.33e+06, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (6756, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""""", +) + +entry( + index = 3090, + label = "NEO-C5H10O <=> IC4H8 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+15, 's^-1'), n=0, Ea=(60700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""""", +) + diff --git a/input/kinetics/libraries/Ethylamine/dictionary.txt b/input/kinetics/libraries/Ethylamine/dictionary.txt new file mode 100644 index 0000000000..2d7e7f4997 --- /dev/null +++ b/input/kinetics/libraries/Ethylamine/dictionary.txt @@ -0,0 +1,193 @@ +NCC +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH2CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} + +CH3CHNH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +CH3CH2NH +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 N u1 p1 c0 {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +NH2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH2CHNH2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 N u0 p1 c0 {4,S} {7,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {5,S} + +CH2NH +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,D} {5,S} +5 H u0 p0 c0 {4,S} + +CH2NH2 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p1 c0 {1,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} + +N2H4 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +N2H3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +CH2CHNH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,D} {6,S} +5 N u0 p1 c0 {4,D} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} + +CH3CHN +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u1 p1 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} + +CH2CNH +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 N u0 p1 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +CH3CHNH +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 N u0 p1 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +HCN +1 C u0 p0 c0 {2,S} {3,T} +2 H u0 p0 c0 {1,S} +3 N u0 p1 c0 {1,T} + +CH3CN +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 N u0 p1 c0 {2,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/Ethylamine/reactions.py b/input/kinetics/libraries/Ethylamine/reactions.py new file mode 100644 index 0000000000..9cf15915e7 --- /dev/null +++ b/input/kinetics/libraries/Ethylamine/reactions.py @@ -0,0 +1,235 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Ethylamine" +shortDesc = u"" +longDesc = u""" +Automated Reaction Mechanism Generation Including Heteroatoms: Nitrogen +Alon Grinberg Dana, Beat Buesser, Shamel S. Merchant, William H. Green +Table 2 +Kinetic data for reactions 1–9, 13–24 were calculated using: +CBS-QB3 for energy barriers, B3LYP/6-311G(2d,d,p) for partition functions, hybrid meta-GGA BMK/6-311G(2d,d,p) for addition reactions. + +Kinetic data for reactions 10–12 (NCC + OH) were adopted from the literature (VTST): +S. Li, E. Dames, D.F. Davidson, R.K. Hanson +"High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" +The Journal of Physical Chemistry A, 2014, 118, 70-77, http://dx.doi.org/10.1021/jp411141w +(with geometries from http://dx.doi.org/10.1021/ct7002786 CCSD(T)/6-311++G(2d,2p) single-point calculations) +""" + +entry( + index = 1, + label = "NCC + H <=> CH2CH2NH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.07e+04, 'cm^3/(mol*s)'), n=2.75, Ea=(6800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R1: EA H abstraction""", +) + +entry( + index = 2, + label = "NCC + H <=> CH3CHNH2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.54e+03, 'cm^3/(mol*s)'), n=2.94, Ea=(500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R2: EA H abstraction""", +) + +entry( + index = 3, + label = "NCC + H <=> CH3CH2NH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.04e+04, 'cm^3/(mol*s)'), n=2.64, Ea=(5500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R3: EA H abstraction""", +) + +entry( + index = 4, + label = "NCC + CH3 <=> CH2CH2NH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.28e-04, 'cm^3/(mol*s)'), n=4.85, Ea=(7000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R4: EA H abstraction""", +) + +entry( + index = 5, + label = "NCC + CH3 <=> CH3CHNH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.76e-02, 'cm^3/(mol*s)'), n=4.23, Ea=(4200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R5: EA H abstraction""", +) + +entry( + index = 6, + label = "NCC + CH3 <=> CH3CH2NH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.27e-02, 'cm^3/(mol*s)'), n=4.41, Ea=(4800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R6: EA H abstraction""", +) + +entry( + index = 7, + label = "NCC + NH2 <=> CH2CH2NH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.44e-02, 'cm^3/(mol*s)'), n=4.43, Ea=(3600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R7: EA H abstraction""", +) + +entry( + index = 8, + label = "NCC + NH2 <=> CH3CHNH2 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.28e+00, 'cm^3/(mol*s)'), n=3.75, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R8: EA H abstraction""", +) + +entry( + index = 9, + label = "NCC + NH2 <=> CH3CH2NH + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(9.73e-02, 'cm^3/(mol*s)'), n=4.03, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R9: EA H abstraction""", +) + +entry( + index = 10, + label = "NCC + OH <=> CH2CH2NH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.94e+02, 'cm^3/(mol*s)'), n=2.97, Ea=(-1040, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R10: EA H abstraction""", +) + +entry( + index = 11, + label = "NCC + OH <=> CH3CHNH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.28e+05, 'cm^3/(mol*s)'), n=2.24, Ea=(-3040, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R11: EA H abstraction""", +) + +entry( + index = 12, + label = "NCC + OH <=> CH3CH2NH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+05, 'cm^3/(mol*s)'), n=2.36, Ea=(-2860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R12: EA H abstraction""", +) + +entry( + index = 13, + label = "N2H4 + H <=> N2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.48e+08, 'cm^3/(mol*s)'), n=1.69, Ea=(4000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R13: H abstraction""", +) + +entry( + index = 14, + label = "N2H4 + CH3 <=> N2H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.77e+01, 'cm^3/(mol*s)'), n=3.60, Ea=(3500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R14: H abstraction""", +) + +entry( + index = 15, + label = "N2H4 + NH2 <=> N2H3 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+03, 'cm^3/(mol*s)'), n=2.83, Ea=(700, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R15: H abstraction""", +) + +entry( + index = 16, + label = "CH3CHNH + H <=> CH2CHNH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.98e+04, 'cm^3/(mol*s)'), n=2.76, Ea=(4400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R16: H abstraction""", +) + +entry( + index = 17, + label = "CH3CHNH + H <=> CH3CHN + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.19e+07, 'cm^3/(mol*s)'), n=1.96, Ea=(2400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R17: H abstraction""", +) + +entry( + index = 18, + label = "CH2CHNH2 + H <=> CH2CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.14e+07, 'cm^3/(mol*s)'), n=1.77, Ea=(3729, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R18: beta scission""", +) + +entry( + index = 19, + label = "C2H4 + NH2 <=> CH2CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.23e+03, 'cm^3/(mol*s)'), n=2.76, Ea=(1658, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R19: beta scission""", +) + +entry( + index = 20, + label = "CH3CHNH2 <=> CH2CHNH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.14e+09, 's^-1'), n=1.49, Ea=(35100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R20: beta scission""", +) + +entry( + index = 21, + label = "CH2NH + H <=> CH2NH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.48e+08, 'cm^3/(mol*s)'), n=1.67, Ea=(2.295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R21: beta scission""", +) + +entry( + index = 22, + label = "CH2CHNH <=> CH2CNH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.18e+07, 's^-1'), n=2.26, Ea=(50300, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R22: beta scission""", +) + +entry( + index = 23, + label = "CH3CHN <=> CH3 + HCN", + degeneracy = 1, + kinetics = Arrhenius(A=(7.52e+10, 's^-1'), n=1.10, Ea=(26200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R23: beta scission""", +) + +entry( + index = 24, + label = "CH3CHN <=> CH3CN + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.49e+09, 's^-1'), n=1.44, Ea=(27000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R24: beta scission""", +) + +entry( + index = 25, + label = "CH2CH2NH2 <=> CH3CHNH2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.12e+04, 's^-1'), n=2.33, Ea=(31800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R25: intra H transfer""", +) + +entry( + index = 26, + label = "CH2CHNH <=> CH3CHN", + degeneracy = 1, + kinetics = Arrhenius(A=(9.20e+05, 's^-1'), n=2.16, Ea=(37400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R26: intra H transfer""", +) + +entry( + index = 27, + label = "NCC <=> C2H4 + NH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.90e+04, 's^-1'), n=2.65, Ea=(65100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""Table 2, R27: 1,2-elimination""", +) + diff --git a/input/kinetics/libraries/FFCM1(-)/dictionary.txt b/input/kinetics/libraries/FFCM1(-)/dictionary.txt index 22d67353ca..b31386e6ea 100644 --- a/input/kinetics/libraries/FFCM1(-)/dictionary.txt +++ b/input/kinetics/libraries/FFCM1(-)/dictionary.txt @@ -216,9 +216,8 @@ multiplicity 2 6 O u0 p2 c0 {2,D} H2CC -multiplicity 3 1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u2 p0 c0 {1,D} +2 C u0 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} diff --git a/input/kinetics/libraries/FFCM1(-)/reactions.py b/input/kinetics/libraries/FFCM1(-)/reactions.py index 6da1c9d47c..55c9daa360 100644 --- a/input/kinetics/libraries/FFCM1(-)/reactions.py +++ b/input/kinetics/libraries/FFCM1(-)/reactions.py @@ -79,6 +79,7 @@ ), ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -287,24 +288,46 @@ index = 19, label = "HO2 + OH <=> H2O + O2", degeneracy = 1, - kinetics = Arrhenius( - A = (7.347e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (-1093, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.347e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1093, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.534e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (10930, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( index = 20, label = "HO2 + HO2 <=> H2O2 + O2", degeneracy = 1, - kinetics = Arrhenius( - A = (1.958e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (-1409, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.958e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1409, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.111e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (11040, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -367,7 +390,23 @@ index = 25, label = "H2O2 + OH <=> H2O + HO2", degeneracy = 1, - kinetics = Arrhenius(A=(1.565e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.565e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (318, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.340e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -402,12 +441,23 @@ index = 28, label = "CO + OH <=> H + CO2", degeneracy = 1, - kinetics = Arrhenius( - A = (61870, 'cm^3/(mol*s)'), - n = 2.053, - Ea = (-356, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (61870, 'cm^3/(mol*s)'), + n = 2.053, + Ea = (-356, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.017e+12, 'cm^3/(mol*s)'), + n = -0.664, + Ea = (332, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -2596,12 +2646,23 @@ index = 240, label = "C2H4 + OH <=> H + CH3CHO", degeneracy = 1, - kinetics = Arrhenius( - A = (0.0238, 'cm^3/(mol*s)'), - n = 3.91, - Ea = (1723, 'cal/mol'), - T0 = (1, 'K'), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (0.0238, 'cm^3/(mol*s)'), + n = 3.91, + Ea = (1723, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.190e+5, 'cm^3/(mol*s)'), + n = 2.190, + Ea = (5256, 'cal/mol'), + T0 = (1, 'K'), + ), + ], ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( @@ -2758,7 +2819,23 @@ index = 257, label = "C2H6 + CH3 <=> C2H5 + CH4", degeneracy = 1, - kinetics = Arrhenius(A=(5.6e+10, 'cm^3/(mol*s)'), n=0, Ea=(9420, 'cal/mol'), T0=(1, 'K')), + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (9420, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.299e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22260, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + longDesc = u"""The multiArrhenius form is to capture both high and low temperature behavior""", ) entry( diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index eebf0fb3fe..eb4ba8f783 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -42994,18 +42994,144 @@ label = "N", group = """ -1 * [N1d,N3s,N3d,N3t,N5s,N5d,N5dd,N5t] u0 +1 * N u0 +""", + thermo = u'N3s', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10001, + label = "N1sc", + group = +""" +1 * N1sc u0 p3 c-2 {2,S} +2 R ux px {1,S} +""", + thermo = u'N1s', + shortDesc = u"""""", + longDesc = +u""" +Nitrogen with three lone pairs and a single bond (e.g., [NH+]#[N+][N-2]) +""", +) + +entry( + index = 10002, + label = "N1s", + group = +""" +1 * N1s u0 p2 +""", + thermo = u'N1s-H', + shortDesc = u"""""", + longDesc = +u""" +Nitrogen with two lone pairs and a single bond +""", +) + +entry( + index = 10003, + label = "N1s-H", + group = +""" +1 * N1s u0 p2 {2,S} +2 H u0 p0 {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (0,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), + Cpdata = ([6.9764,6.9777,6.9982,7.0454,7.2242,7.4742,8.0656],'cal/(mol*K)'), + H298 = (85.2952,'kcal/mol'), + S298 = (43.3053,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""NH(S)""", + longDesc = +u""" +Data base on species NH(S), source: GRIMech3.0-N +""", +) + +entry( + index = 10004, + label = "N1s-N1s", + group = +""" +1 * N1s u0 p2 {2,S} +2 N1s u0 p2 {1,S} +""", + thermo = u'N1s-H', + shortDesc = u"""[N][N](S)""", + longDesc = +u""" +Pointing to NH(S), so far no better alternative +""", +) + +entry( + index = 10005, + label = "N1s-Cs", + group = +""" +1 * N1s u0 p2 {2,S} +2 C u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.00,2.65,2.50,2.49,2.65,2.65,2.57],'cal/(mol*K)'), + H298 = (120.94,'kcal/mol'), + S298 = (24.25,'cal/(mol*K)'), + ), + shortDesc = u"""[N]-CH3(S)""", + longDesc = +u""" +Data base on species CH3N(S), source: thermo_DFT_CCSDTF12_BAC +level of theory: CCSD(T)F12A/cc-pVTZ-F12//B3LYP/6-311++g(d,p) + BAC +subtracting the Cs-N2sHHH group +[N1s-CH3 (N-CH3 species) from thermo_DFT_CCSDTF12_BAC] - [Cs-N2sHHH from group.py] +""", +) + +entry( + index = 10006, + label = "N1s-N3s", + group = +""" +1 * N1s u0 p2 {2,S} +2 N u0 px {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([1.97,2.07,2.25,2.50,3.05,3.48,5.50],'cal/(mol*K)'), + H298 = (61.00,'kcal/mol'), + S298 = (23.00,'cal/(mol*K)'), + ), + shortDesc = u"""[N]-NH2(S)""", longDesc = u""" +Data base on species H2NN(S), source: Curran thermo library +subtracting the N3s-N3sFF group +[N1s-NH2 (N-NH2 species) from Curran] - [N3s-N3sHH from group.py] +""", +) +entry( + index = 10007, + label = "N1s-Os", + group = +""" +1 * N1s u0 p2 {2,S} +2 O u0 px {1,S} +""", + thermo = u'N1s-H', + shortDesc = u"""[N]-OH(S)""", + longDesc = +u""" +Pointing to NH(S), so far no better alternative """, ) @@ -43014,7 +43140,8 @@ label = "N1d", group = """ -1 * N1d u0 p2 +1 * N1d u0 p2 {2,D} +2 R!H ux px {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -43029,6 +43156,23 @@ """, ) +entry( + index = 10001, + label = "N2s", + group = +""" +1 * N2s u0 p2 {2,S} (3,S} +2 R ux px {1,S} +3 R ux px {1,S} +""", + thermo = u'N1s', + shortDesc = u"""""", + longDesc = +u""" +Nitrogen with two lone pairs and two single bonds +""", +) + entry( index = 1888, label = "N3s", @@ -43036,7 +43180,7 @@ """ 1 * N3s u0 """, - thermo = None, + thermo = u'N3s-CsHH', shortDesc = u"""""", longDesc = u""" @@ -43589,6 +43733,24 @@ """, ) +entry( + index = 1812, + label = "N3s-N3dHH", + group = +""" +1 * N3s u0 {2,S} {3,S} {4,S} +2 H u0 {1,S} +3 H u0 {1,S} +4 N3d u0 {1,S} +""", + thermo = u'N3s-N3sHH', + shortDesc = u"""""", + longDesc = +u""" +Currently points to N3s-N3sHH with no better estimate available +""", +) + entry( index = 1940, label = "N3s-NCH", @@ -44004,6 +44166,23 @@ """, ) +entry( + index = 1907, + label = "N3d-CdN3s", + group = +""" +1 * N3d u0 {2,D} {3,S} +2 Cd u0 {1,D} +3 N3s u0 {1,S} +""", + thermo = u'N3d-CdH', + shortDesc = u"""""", + longDesc = +u""" +Currently references to N3d-CdH with no better data +""", +) + entry( index = 1815, label = "N3d-N3dH", @@ -44324,6 +44503,49 @@ """, ) +entry( + index = 1919, + label = "N3t", + group = +""" +1 * N3t u0 p1 {2,T} +2 R!H u0 {1,T} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1920, + label = "N3t-CtH", + group = +""" +1 * N3t u0 p1 {2,T} +2 Ct u0 {1,T} {3,S} +3 H u0 (2,S) +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.28,5.68,5.97,6.22,6.6,6.97,6.66],'cal/(mol*K)'), + H298 = (3.17,'kcal/mol'), + S298 = (41.74,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Calculated by subtracting the data for the Ct-CtCs group (Ct-Cs STEIN and FAHR; J. PHYS. CHEM. 1985, 89, 17, 3714) from respective values from thermo_DFT_CCSDTF12_BAC data for the HCN species. +""", +) + tree( """ L1: R @@ -46323,7 +46545,15 @@ L5: Ss-C=SCd L5: Ss-C=SCb L2: N + L3: N1sc + L3: N1s + L4: N1s-H + L4: N1s-N1s + L4: N1s-Cs + L4: N1s-N3s + L4: N1s-Os L3: N1d + L3: N2s L3: N3s L4: N3s-CHH L5: N3s-CsHH @@ -46348,6 +46578,7 @@ L5: N3s-(CtN3t)CsCs L5: N3s-(CdCd)CsCs L4: N3s-N3sHH + L4: N3s-N3dHH L4: N3s-NCH L5: N3s-N3sCsH L5: N3s-N3sCbH @@ -46366,6 +46597,7 @@ L4: N3s-OsHH L3: N3d L4: N3d-CdH + L4: N3d-CdN3s L4: N3d-N3dH L4: N3d-N3dN3s L4: N3d-OdOs @@ -46375,6 +46607,8 @@ L5: N3d-CdCs L5: N3d-N3dCs L4: N3d-CbR + L3: N3t + L4: N3t-CtH L3: N5d L4: N5d-OdOsCs L4: N5d-OdOsCd diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 4b0e448b0a..79f726c38b 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -7215,6 +7215,224 @@ """, ) +entry( + index = 110, + label = "NJ", + group = +""" +1 * N u1 +""", + thermo = u'N3sJ', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 111, + label = "N3sJ", + group = +""" +1 * N3s u1 p1 +""", + thermo = u'NHJ_C', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 112, + label = "NH2J", + group = +""" +1 * N3s u1 p1 {2,S} {3,S} +2 H u0 p0 {1,S} +3 H u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.43,-0.82,-1.27,-1.72,-2.48,-3.08,-4.1],'cal/(mol*K)'), + H298 = (107.183,'kcal/mol'), + S298 = (0.53,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated in relation to ammonia from thermo_DFT_CCSDTF12_BAC values""", + longDesc = +u""" + +""", +) + +entry( + index = 113, + label = "NHJ_C", + group = +""" +1 * N3s u1 p1 {2,S} {3,S} +2 C u0 p0 {1,S} +3 H u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.79,-1.23,-1.64,-2.02,-2.66,-3.2,-4.16],'cal/(mol*K)'), + H298 = (99.653,'kcal/mol'), + S298 = (0.92,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated in relation to CH3NH2 from thermo_DFT_CCSDTF12_BAC values""", + longDesc = +u""" + +""", +) + +entry( + index = 114, + label = "NHJ_O", + group = +""" +1 * N3s u1 p1 {2,S} {3,S} +2 O u0 p2 {1,S} +3 H u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.26,-1.89,-2.4,-2.79,-3.17,-3.37,-3.65],'cal/(mol*K)'), + H298 = (85.023,'kcal/mol'), + S298 = (-0.27,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t NH2OH and [NH]OH, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 115, + label = "NHJ_N", + group = +""" +1 * N3s u1 p1 {2,S} {3,S} +2 N u0 px {1,S} +3 H u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.77,-2.62,-3.28,-3.79,-4.57,-5.11,-5.85],'cal/(mol*K)'), + H298 = (82.283,'kcal/mol'), + S298 = (-0.33,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t NH2NH2 and [NH]NH2, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 116, + label = "NJ_CC", + group = +""" +1 * N3s u1 p1 {2,S} {3,S} +2 C u0 p0 {1,S} +3 C u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.46,3.70,3.86,3.95,3.73,3.16,1.98],'cal/(mol*K)'), + H298 = (120.063,'kcal/mol'), + S298 = (10.18,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t CH3NHCH3 and CH3[N]CH3, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 117, + label = "N3dJ", + group = +""" +1 * N3d u1 p1 +""", + thermo = u'N3dJ_C', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 118, + label = "N3dJ_C", + group = +""" +1 * N3d u1 p1 {2,D} +2 C u0 p0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.2,-0.6,-1.07,-1.56,-2.44,-3.15,-4.26],'cal/(mol*K)'), + H298 = (88.343,'kcal/mol'), + S298 = (-0.71,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t NH=CH2 and [N]=CH2, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 119, + label = "N3dJ_O", + group = +""" +1 * N3d u1 p1 {2,D} +2 O u0 p2 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.12,-1.36,-1.67,-2.0,-2.62,-3.11,-3.89],'cal/(mol*K)'), + H298 = (48.613,'kcal/mol'), + S298 = (-3.69,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t HN=O and [N]=O, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 120, + label = "N3dJ_N", + group = +""" +1 * N3d u1 p1 {2,D} +2 N u0 px {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-0.14,-0.51,-0.97,-1.46,-2.33,-3.02,-4.16],'cal/(mol*K)'), + H298 = (64.083,'kcal/mol'), + S298 = (1.49,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t HN=NH and [N]=NH, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + entry( index = 134, label = "SiJ", @@ -7732,6 +7950,99 @@ """, ) +entry( + index = 270, + label = "NJ2_triplet", + group = +""" +1 * N u2 px +""", + thermo = u'NJ2_C', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 271, + label = "N3sJ2", + group = +""" +1 * N3s u2 p1 +""", + thermo = u'NJ2_C', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 272, + label = "NHJ2", + group = +""" +1 * N3s u2 p1 {2,S} +2 H u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.54,-2.1,-2.78,-3.47,-4.75,-5.77,-7.61],'cal/(mol*K)'), + H298 = (200.636,'kcal/mol'), + S298 = (-2.72,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t NH3 and [N], both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 273, + label = "NJ2_C", + group = +""" +1 * N3s u2 p1 {2,S} +2 C u0 p0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-2.36,-2.97,-3.51,-4.0,-5.0,-5.96,-7.75],'cal/(mol*K)'), + H298 = (184.816,'kcal/mol'), + S298 = (-3.04,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t NH2CH3 and [N]CH3, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + +entry( + index = 274, + label = "NJ2_O", + group = +""" +1 * N3s u2 p1 {2,S} +2 O u0 p2 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-2.05,-3.22,-4.34,-5.36,-6.88,-7.91,-9.25],'cal/(mol*K)'), + H298 = (166.156,'kcal/mol'), + S298 = (-0.91,'cal/(mol*K)'), + ), + shortDesc = u"""Calculated w.r.t NH2OH and [N]OH, both from thermo_DFT_CCSDTF12_BAC""", + longDesc = +u""" + +""", +) + entry( index = 130, label = "Oa_triplet", @@ -7790,7 +8101,7 @@ entry( index = 3000, label = "RJ2_singlet", - group = "OR{CJ2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, NJ2_singlet, CO}", + group = "OR{CJ2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, CO}", thermo = u'CJ2_singlet', shortDesc = u"""""", longDesc = @@ -8089,21 +8400,6 @@ """, ) -entry( - index = 3004, - label = "NJ2_singlet", - group = -""" -1 * N u0 -""", - thermo = u'CH2_singlet', - shortDesc = u"""""", - longDesc = -u""" -This probably should be run as I doubt it's that close to the carbon -nyee -""", -) - entry( index = 132, label = "RJ3", @@ -8454,6 +8750,17 @@ L6: C(=O)OOJ L6: C3COOJ L5: HOOJ + L3: NJ + L4: N3sJ + L5: NH2J + L5: NHJ_C + L5: NHJ_O + L5: NHJ_N + L5: NJ_CC + L4: N3dJ + L5: N3dJ_C + L5: N3dJ_O + L5: N3dJ_N L3: SiJ L3: SJ L4: SJ-H @@ -8481,6 +8788,11 @@ L4: CdJ2_triplet L5: CCdJ2_triplet L4: CdJ2-Sd_triplet + L3: NJ2_triplet + L4: N3sJ2 + L5: NHJ2 + L5: NJ2_C + L5: NJ2_O L3: Oa_triplet L3: SiJ2_triplet L3: SJ2_triplet @@ -8501,7 +8813,6 @@ L3: Oa_singlet L3: SiJ2_singlet L3: SJ2_singlet - L3: NJ2_singlet L2: RJ3 L3: CJ3 L3: SiJ3 diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index c72db3bfbc..d05077fc66 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -120,9 +120,9 @@ label = "Cyclopropene", group = """ -1 * Cs u0 {2,S} {3,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {1,S} {2,D} +1 * [Cs,N3s] u0 {2,S} {3,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {1,S} {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -137,14 +137,31 @@ """, ) +entry( + index = 3, + label = "Cyclopropene2", + group = +""" +1 [Cs,N3s] u0 {2,S} {3,S} +2 * [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {1,S} {2,D} +""", + thermo = u'Cyclopropene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + entry( index = 125, label = "Cyclopropadiene", group = """ -1 * Cd u0 {2,S} {3,D} -2 Cd u0 {1,S} {3,D} -3 Cdd u0 {1,D} {2,D} +1 * [Cd,N3d] u0 {2,S} {3,D} +2 [Cd,N3d] u0 {1,S} {3,D} +3 Cdd u0 {1,D} {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -159,6 +176,23 @@ """, ) +entry( + index = 4, + label = "Cyclopropadiene2", + group = +""" +1 [Cd,N3d] u0 {2,S} {3,D} +2 [Cd,N3d] u0 {1,S} {3,D} +3 * Cdd u0 {1,D} {2,D} +""", + thermo = u'Cyclopropadiene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + entry( index = 126, label = "Cyclopropatriene", @@ -186,9 +220,9 @@ label = "Ethylene_oxide", group = """ -1 * O u0 {2,S} {3,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 * O u0 {2,S} {3,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -208,9 +242,9 @@ label = "dioxirane", group = """ -1 * Os u0 {2,S} {3,S} -2 Os u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 * Os u0 {2,S} {3,S} +2 Os u0 {1,S} {3,S} +3 [Cs,N3s] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -230,9 +264,9 @@ label = "2(co)oxirane", group = """ -1 CO u0 {2,S} {3,S} -2 * Os u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 CO u0 {2,S} {3,S} +2 * Os u0 {1,S} {3,S} +3 [Cs,N3s] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -252,9 +286,9 @@ label = "oxirene", group = """ -1 Cd u0 {2,S} {3,D} -2 * Os u0 {1,S} {3,S} -3 Cd u0 {1,D} {2,S} +1 [Cd,N3d] u0 {2,S} {3,D} +2 * Os u0 {1,S} {3,S} +3 [Cd,N3d] u0 {1,D} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -269,17 +303,14 @@ """, ) - - - entry( index = 8, label = "cyclopropanedione", group = """ -1 CO u0 {2,S} {3,S} -2 * CO u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 CO u0 {2,S} {3,S} +2 * CO u0 {1,S} {3,S} +3 [Cs,N3s] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -299,9 +330,9 @@ label = "cyclopropenone", group = """ -1 Cd u0 {2,S} {3,D} -2 * CO u0 {1,S} {3,S} -3 Cd u0 {1,D} {2,S} +1 [Cd,N3d] u0 {2,S} {3,D} +2 * CO u0 {1,S} {3,S} +3 [Cd,N3d] u0 {1,D} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -321,9 +352,9 @@ label = "thiirane", group = """ -1 * S u0 {2,S} {3,S} -2 C u0 {1,S} {3,S} -3 C u0 {1,S} {2,S} +1 * S u0 {2,S} {3,S} +2 [C,N] u0 {1,S} {3,S} +3 [C,N] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -343,9 +374,9 @@ label = "dithiirane", group = """ -1 * S u0 {2,S} {3,S} -2 S u0 {1,S} {3,S} -3 C u0 {1,S} {2,S} +1 * S u0 {2,S} {3,S} +2 S u0 {1,S} {3,S} +3 [C,N] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -387,9 +418,9 @@ label = "thiirene", group = """ -1 * S u0 {2,S} {3,S} -2 C u0 {1,S} {3,D} -3 C u0 {1,S} {2,D} +1 * S u0 {2,S} {3,S} +2 [C,N] u0 {1,S} {3,D} +3 [C,N] u0 {1,S} {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -409,9 +440,9 @@ label = "Ethyleneimine", group = """ -1 * N3s u0 {2,S} {3,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 * N3s u0 {2,S} {3,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {1,S} {2,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -431,10 +462,10 @@ label = "Methylene_cyclopropane", group = """ -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} -4 Cd u0 {1,D} +1 * [Cd,N3d] u0 {2,S} {3,S} {4,D} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {1,S} {2,S} +4 [Cd,N3s] u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -454,10 +485,10 @@ label = "cyclopropanone", group = """ -1 * C u0 {2,S} {3,S} {4,D} -2 C u0 {1,S} {3,S} -3 C u0 {1,S} {2,S} -4 O u0 {1,D} +1 * [C,N] u0 {2,S} {3,S} {4,D} +2 [C,N] u0 {1,S} {3,S} +3 [C,N] u0 {1,S} {2,S} +4 O u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -477,10 +508,10 @@ label = "methylenecyclopropene", group = """ -1 Cd u0 {2,S} {3,D} -2 * Cd u0 {1,S} {3,S} {4,D} -3 Cd u0 {1,D} {2,S} -4 Cd u0 {2,D} +1 [Cd,N3d] u0 {2,S} {3,D} +2 * Cd u0 {1,S} {3,S} {4,D} +3 [Cd,N3d] u0 {1,D} {2,S} +4 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -500,10 +531,10 @@ label = "methylenecyclopropanone", group = """ -1 CO u0 {2,S} {3,S} -2 * Cd u0 {1,S} {3,S} {4,D} -3 Cs u0 {1,S} {2,S} -4 Cd u0 {2,D} +1 CO u0 {2,S} {3,S} +2 * Cd u0 {1,S} {3,S} {4,D} +3 [Cs,N3s] u0 {1,S} {2,S} +4 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -523,10 +554,10 @@ label = "methyleneoxirane", group = """ -1 Os u0 {2,S} {3,S} -2 * Cd u0 {1,S} {3,S} {4,D} -3 Cs u0 {1,S} {2,S} -4 Cd u0 {2,D} +1 Os u0 {2,S} {3,S} +2 * Cd u0 {1,S} {3,S} {4,D} +3 [Cs,N3s] u0 {1,S} {2,S} +4 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -546,11 +577,11 @@ label = "12Methylenecyclopropane", group = """ -1 Cd u0 {2,S} {3,S} {4,D} +1 [Cd,N3d] u0 {2,S} {3,S} {4,D} 2 * Cd u0 {1,S} {3,S} {5,D} -3 Cs u0 {1,S} {2,S} -4 Cd u0 {1,D} -5 Cd u0 {2,D} +3 [Cs,N3s] u0 {1,S} {2,S} +4 [Cd,N3d] u0 {1,D} +5 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -588,10 +619,10 @@ label = "Cyclobutane", group = """ -1 * Cs u0 {2,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} +1 * [Cs] u0 {2,S} {4,S} +2 [Cs] u0 {1,S} {3,S} +3 [Cs] u0 {2,S} {4,S} +4 [Cs] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -611,10 +642,10 @@ label = "Cyclobutene", group = """ -1 * Cs u0 {2,S} {4,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {1,S} {3,S} +1 * [Cs,N3s] u0 {2,S} {4,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -629,15 +660,69 @@ """, ) +entry( + index = 14, + label = "Cyclobutene2", + group = +""" +1 [Cs,N3s] u0 {2,S} {4,S} +2 * [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} +""", + thermo = u'Cyclobutene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "Cyclobutadiene2", + group = +""" +1 [Cs,N3s] u0 {2,S} {4,S} +2 * [Cd,N3d] u0 {1,S} {3,D} +3 Cdd u0 {2,D} {4,D} +4 [Cd,N3d] u0 {1,S} {3,D} +""", + thermo = u'Cyclobutene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "Cyclobutadiene3", + group = +""" +1 * [Cs,N3s] u0 {2,S} {4,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 Cdd u0 {2,D} {4,D} +4 [Cd,N3d] u0 {1,S} {3,D} +""", + thermo = u'Cyclobutene', + shortDesc = u"""""", + longDesc = +u""" + +""", +) + entry( index = 70, label = "Oxetane", group = """ -1 * O u0 {2,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} +1 * O u0 {2,S} {4,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -657,10 +742,10 @@ label = "Oxetene", group = """ -1 * Os u0 {2,S} {4,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 C u0 {1,S} {3,S} +1 * Os u0 {2,S} {4,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [C,N3s] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -680,10 +765,10 @@ label = "Beta-Propiolactone", group = """ -1 * O u0 {2,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 CO u0 {1,S} {3,S} +1 * O u0 {2,S} {4,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 CO u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -703,10 +788,10 @@ label = "Cyclobutanone", group = """ -1 * CO u0 {2,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} +1 * CO u0 {2,S} {4,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -726,10 +811,10 @@ label = "12dioxetane", group = """ -1 Cs u0 {2,S} {4,S} -2 * Cs u0 {1,S} {3,S} -3 Os u0 {2,S} {4,S} -4 Os u0 {1,S} {3,S} +1 [Cs,N3d] u0 {2,S} {4,S} +2 * [Cs,N3d] u0 {1,S} {3,S} +3 Os u0 {2,S} {4,S} +4 Os u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -749,10 +834,10 @@ label = "dioxerene", group = """ -1 Cd u0 {2,D} {4,S} -2 * Cd u0 {1,D} {3,S} -3 Os u0 {2,S} {4,S} -4 Os u0 {1,S} {3,S} +1 [Cd,N3d] u0 {2,D} {4,S} +2 * [Cd,N3d] u0 {1,D} {3,S} +3 Os u0 {2,S} {4,S} +4 Os u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -772,10 +857,10 @@ label = "cyclobutadiene", group = """ -1 Cd u0 {2,D} {4,S} -2 * Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {1,S} {3,D} +1 [Cd,N3d] u0 {2,D} {4,S} +2 * [Cd,N3d] u0 {1,D} {3,S} +3 [Cd,N3d] u0 {2,S} {4,D} +4 [Cd,N3d] u0 {1,S} {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -795,10 +880,10 @@ label = "thietane", group = """ -1 * S u0 {2,S} {4,S} -2 C u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} -4 C u0 {1,S} {3,S} +1 * S u0 {2,S} {4,S} +2 [C,N] u0 {1,S} {3,S} +3 [C,N] u0 {2,S} {4,S} +4 [C,N] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -818,10 +903,10 @@ label = "1,2-dithietane", group = """ -1 * S u0 {2,S} {4,S} -2 S u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} -4 C u0 {1,S} {3,S} +1 * S u0 {2,S} {4,S} +2 S u0 {1,S} {3,S} +3 [C,N] u0 {2,S} {4,S} +4 [C,N] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -841,10 +926,10 @@ label = "1,3-dithietane", group = """ -1 * S u0 {2,S} {4,S} -2 C u0 {1,S} {3,S} -3 S u0 {2,S} {4,S} -4 C u0 {1,S} {3,S} +1 * S u0 {2,S} {4,S} +2 [C,N] u0 {1,S} {3,S} +3 S u0 {2,S} {4,S} +4 [C,N] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -864,10 +949,10 @@ label = "trithietane", group = """ -1 * S u0 {2,S} {4,S} -2 S u0 {1,S} {3,S} -3 S u0 {2,S} {4,S} -4 C u0 {1,S} {3,S} +1 * S u0 {2,S} {4,S} +2 S u0 {1,S} {3,S} +3 S u0 {2,S} {4,S} +4 [C,N] u0 {1,S} {3,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -910,10 +995,10 @@ label = "Azetidine", group = """ -1 * N3s u0 {2,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} +1 * N3s u0 {4,S} {2,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {1,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -933,11 +1018,11 @@ label = "4-Methylene-2-oxetanone", group = """ -1 * O u0 {2,S} {4,S} -2 Cd u0 {1,S} {3,S} {5,D} -3 Cs u0 {2,S} {4,S} -4 CO u0 {1,S} {3,S} -5 Cd u0 {2,D} +1 * O u0 {2,S} {4,S} +2 [Cd,N3d] u0 {1,S} {3,S} {5,D} +3 [Cs,N3s] u0 {2,S} {4,S} +4 CO u0 {1,S} {3,S} +5 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -957,11 +1042,11 @@ label = "methylenecyclobutane", group = """ -1 Cs u0 {2,S} {4,S} -2 * Cd u0 {1,S} {3,S} {5,D} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} -5 Cd u0 {2,D} +1 [Cs,N3s] u0 {2,S} {4,S} +2 * [Cd,N3d] u0 {1,S} {3,S} {5,D} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} +5 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -981,11 +1066,11 @@ label = "2methyleneoxetane", group = """ -1 Os u0 {2,S} {4,S} -2 * Cd u0 {1,S} {3,S} {5,D} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} -5 Cd u0 {2,D} +1 Os u0 {2,S} {4,S} +2 * [Cd,N3d] u0 {1,S} {3,S} {5,D} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} +5 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1005,12 +1090,12 @@ label = "12methylenecyclobutane", group = """ -1 * Cd u0 {2,S} {4,S} {5,D} -2 Cd u0 {1,S} {3,S} {6,D} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {1,S} {3,S} -5 Cd u0 {1,D} -6 Cd u0 {2,D} +1 * [Cd,N3d] u0 {2,S} {4,S} {5,D} +2 [Cd,N3d] u0 {1,S} {3,S} {6,D} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {1,S} {3,S} +5 [Cd,N3d] u0 {1,D} +6 [Cd,N3d] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1073,11 +1158,11 @@ label = "Cyclopentene", group = """ -1 Cs u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 * Cs u0 {1,S} {4,S} +1 [Cs,N3s] u0 {2,S} {5,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 * [Cs,N3s] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1097,11 +1182,11 @@ label = "Cyclopentadiene", group = """ -1 * Cs u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {1,S} {4,D} +1 * [Cs,N3s] u0 {2,S} {5,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cd,N3d] u0 {3,S} {5,D} +5 [Cd,N3d] u0 {1,S} {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1121,11 +1206,11 @@ label = "Cyclopentatriene", group = """ -1 * Cd u0 {2,D} {5,S} +1 * [Cd,N3d] u0 {2,D} {5,S} 2 Cdd u0 {1,D} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {1,S} {4,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cd,N3d] u0 {3,S} {5,D} +5 [Cd,N3d] u0 {1,S} {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1145,11 +1230,11 @@ label = "Tetrahydrofuran", group = """ -1 * O u0 {2,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 * O u0 {2,S} {5,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1169,11 +1254,11 @@ label = "2,3-Dihydrofuran", group = """ -1 * O u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 * O u0 {2,S} {5,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1193,11 +1278,11 @@ label = "1,3-Dioxolane", group = """ -1 * Cs u0 {2,S} {5,S} -2 O u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 O u0 {1,S} {4,S} +1 * [Cs,N3s] u0 {2,S} {5,S} +2 O u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 O u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1217,11 +1302,11 @@ label = "Furan", group = """ -1 Cd u0 {2,D} {5,S} -2 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 * O u0 {1,S} {4,S} +1 [Cd,N3s] u0 {2,D} {5,S} +2 [Cd,N3s] u0 {1,D} {3,S} +3 [Cd,N3s] u0 {2,S} {4,D} +4 [Cd,N3s] u0 {3,D} {5,S} +5 * O u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1241,11 +1326,11 @@ label = "Dihydro-2,5-furandione", group = """ -1 * O u0 {2,S} {5,S} -2 CO u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 CO u0 {1,S} {4,S} +1 * O u0 {2,S} {5,S} +2 CO u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 CO u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1265,11 +1350,11 @@ label = "2,5-Furandione", group = """ -1 * O u0 {2,S} {5,S} -2 CO u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 CO u0 {1,S} {4,S} +1 * O u0 {2,S} {5,S} +2 CO u0 {1,S} {3,S} +3 [Cd,N3d] u0 {2,S} {4,D} +4 [Cd,N3d] u0 {3,D} {5,S} +5 CO u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1289,11 +1374,11 @@ label = "Cyclopentanone", group = """ -1 * CO u0 {2,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 * CO u0 {2,S} {5,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1313,11 +1398,11 @@ label = "butyrolactone", group = """ -1 * CO u0 {2,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 * CO u0 {2,S} {5,S} +2 Os u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1337,11 +1422,11 @@ label = "25dihydrofuran", group = """ -1 * Cs u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Os u0 {1,S} {4,S} +1 * [Cs,N3s] u0 {2,S} {5,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 Os u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1361,11 +1446,11 @@ label = "12dioxolane", group = """ -1 * Os u0 {2,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Os u0 {1,S} {4,S} +1 * Os u0 {2,S} {5,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 Os u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1385,11 +1470,11 @@ label = "12dioxolene", group = """ -1 * Os u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Os u0 {1,S} {4,S} +1 * Os u0 {2,S} {5,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 Os u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1409,11 +1494,11 @@ label = "123trioxolane", group = """ -1 * Os u0 {2,S} {5,S} -2 Os u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Os u0 {1,S} {4,S} +1 * Os u0 {2,S} {5,S} +2 Os u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 Os u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1433,11 +1518,11 @@ label = "124trioxolane", group = """ -1 * Os u0 {2,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 Os u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Os u0 {1,S} {4,S} +1 * Os u0 {2,S} {5,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 Os u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 Os u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1458,10 +1543,10 @@ group = """ 1 * S u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +2 [C,N] u0 {1,S} {3,S} +3 [C,N] u0 {2,S} {4,S} +4 [C,N] u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1481,11 +1566,11 @@ label = "2,3-dihydrothiophene", group = """ -1 * S u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 [Cd,N3s] u0 {1,S} {3,D} +3 [Cd,N3s] u0 {2,D} {4,S} +4 [C,N] u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1505,11 +1590,11 @@ label = "2,5-dihydrothiophene", group = """ -1 * S u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 [C,N] u0 {1,S} {3,S} +3 [Cd,N3s] u0 {2,S} {4,D} +4 [Cd,N3s] u0 {3,D} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1529,11 +1614,11 @@ label = "thiophene", group = """ -1 * S u0 {2,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {1,S} {4,D} +1 * S u0 {2,S} {5,S} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cd,N3d] u0 {3,S} {5,D} +5 [Cd,N3d] u0 {1,S} {4,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1553,11 +1638,11 @@ label = "1,2-dithiolane", group = """ -1 * S u0 {2,S} {5,S} -2 S u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 S u0 {1,S} {3,S} +3 [C,N] u0 {2,S} {4,S} +4 [C,N] u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1577,11 +1662,11 @@ label = "1,3-dithiolane", group = """ -1 * S u0 {2,S} {5,S} -2 C u0 {1,S} {3,S} -3 S u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 [C,N] u0 {1,S} {3,S} +3 S u0 {2,S} {4,S} +4 [C,N] u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1601,11 +1686,11 @@ label = "1,2,3-trithiolane", group = """ -1 * S u0 {2,S} {5,S} -2 S u0 {1,S} {3,S} -3 S u0 {2,S} {4,S} -4 C u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 S u0 {1,S} {3,S} +3 S u0 {2,S} {4,S} +4 [C,N] u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1625,11 +1710,11 @@ label = "1,2,4-trithiolane", group = """ -1 * S u0 {2,S} {5,S} -2 S u0 {1,S} {3,S} -3 C u0 {2,S} {4,S} -4 S u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 S u0 {1,S} {3,S} +3 [C,N] u0 {2,S} {4,S} +4 S u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1649,11 +1734,11 @@ label = "tetrathiolane", group = """ -1 * S u0 {2,S} {5,S} -2 S u0 {1,S} {3,S} -3 S u0 {2,S} {4,S} -4 S u0 {3,S} {5,S} -5 C u0 {1,S} {4,S} +1 * S u0 {2,S} {5,S} +2 S u0 {1,S} {3,S} +3 S u0 {2,S} {4,S} +4 S u0 {3,S} {5,S} +5 [C,N] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1697,11 +1782,11 @@ label = "Pyrrolidine", group = """ -1 * N3s u0 {2,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 * N3s u0 {2,S} {5,S} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1721,12 +1806,12 @@ label = "methylenecyclopentane", group = """ -1 * Cd u0 {2,S} {5,S} {6,D} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cd u0 {1,D} +1 * Cd u0 {2,S} {5,S} {6,D} +2 [Cs,N3s] u0 {1,S} {3,S} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} +6 [Cd,N3d] u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1746,12 +1831,12 @@ label = "Fulvene", group = """ -1 * Cd u0 {2,S} {5,S} {6,D} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {1,S} {4,D} -6 Cd u0 {1,D} +1 * Cd u0 {2,S} {5,S} {6,D} +2 [Cd,N3d] u0 {1,S} {3,D} +3 [Cd,N3d] u0 {2,D} {4,S} +4 [Cd,N3d] u0 {3,S} {5,D} +5 [Cd,N3d] u0 {1,S} {4,D} +6 [Cd,N3d] u0 {1,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1771,12 +1856,12 @@ label = "3-Methylenecyclopentene", group = """ -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} -3 Cd u0 {1,S} {5,S} {6,D} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {3,S} {4,D} -6 Cd u0 {3,D} +1 * [Cs,N3s] u0 {2,S} {3,S} +2 [Cs,N3s] u0 {1,S} {4,S} +3 Cd u0 {1,S} {5,S} {6,D} +4 [Cd,N3d] u0 {2,S} {5,D} +5 [Cd,N3d] u0 {3,S} {4,D} +6 [Cd,N3d] u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1796,12 +1881,12 @@ label = "4-Methylenecyclopentene", group = """ -1 * Cs u0 {3,S} {4,S} -2 Cs u0 {3,S} {5,S} -3 Cd u0 {1,S} {2,S} {6,D} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {2,S} {4,D} -6 Cd u0 {3,D} +1 * [Cs,N3s] u0 {3,S} {4,S} +2 [Cs,N3s] u0 {3,S} {5,S} +3 Cd u0 {1,S} {2,S} {6,D} +4 [Cd,N3d] u0 {1,S} {5,D} +5 [Cd,N3d] u0 {2,S} {4,D} +6 [Cd,N3d] u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1821,13 +1906,13 @@ label = "12methylenecyclopentane", group = """ -1 * Cd u0 {2,S} {5,S} {6,D} -2 Cd u0 {1,S} {3,S} {7,D} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cd u0 {1,D} -7 Cd u0 {2,D} +1 * Cd u0 {2,S} {5,S} {6,D} +2 Cd u0 {1,S} {3,S} {7,D} +3 [Cs,N3s] u0 {2,S} {4,S} +4 [Cs,N3s] u0 {3,S} {5,S} +5 [Cs,N3s] u0 {1,S} {4,S} +6 [Cd,N3s] u0 {1,D} +7 [Cd,N3s] u0 {2,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -3717,7 +3802,9 @@ L2: ThreeMember L3: Cyclopropane L3: Cyclopropene + L3: Cyclopropene2 L3: Cyclopropadiene + L3: Cyclopropadiene2 L3: oxirene L3: Cyclopropatriene L3: Ethylene_oxide @@ -3739,13 +3826,16 @@ L2: FourMember L3: Cyclobutane L3: Cyclobutene + L3: Cyclobutene2 + L3: cyclobutadiene + L3: Cyclobutadiene2 + L3: Cyclobutadiene3 L3: Oxetane L3: Oxetene L3: Beta-Propiolactone L3: Cyclobutanone L3: 12dioxetane L3: dioxerene - L3: cyclobutadiene L3: thietane L3: 1,2-dithietane L3: 1,3-dithietane diff --git a/input/thermo/libraries/CurranPentane.py b/input/thermo/libraries/CurranPentane.py new file mode 100644 index 0000000000..627a188978 --- /dev/null +++ b/input/thermo/libraries/CurranPentane.py @@ -0,0 +1,25122 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "CurranPentane" +shortDesc = u"Ignition of pentane isomers" +longDesc = u""" +An ignition delay time and chemical kinetic modeling study of the pentane isomers +John Bugler, Brandon Marks, Olivier Mathieu, Rachel Archuleta, Alejandro Camou, Claire Gregoire, Karl A. Heufer, Eric L. Petersen, Henry J. Curran +Combustion and Flame, 2016, 163, 138-156 +doi: 10.1016/j.combustflame.2015.09.014 +""" + +entry( + index = 1, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 6/94. +[H] +""", +) + +entry( + index = 2, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.34433,0.00798052,-1.94782e-05,2.01572e-08,-7.37612e-12,-917.935,0.68301], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.93287,0.000826608,-1.46402e-07,1.541e-11,-6.88805e-16,-813.066,-1.02433], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +TPIS78. +[H][H] +""", +) + +entry( + index = 3, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.54364,-2.73162e-05,-4.1903e-09,4.95482e-12,-4.79554e-16,29226,4.92229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 1/90. +[O] +""", +) + +entry( + index = 4, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.66096,0.000656366,-1.4115e-07,2.05798e-11,-1.29913e-15,-1215.98,3.41536], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +RUS 89. +[O][O] +""", +) + +entry( + index = 5, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99198,-0.00240107,4.61664e-06,-3.87916e-09,1.3632e-12,3368.9,-0.103998], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.83853,0.00110741,-2.94e-07,4.20699e-11,-2.4229e-15,3697.81,5.84495], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU3/03. +[OH] +""", +) + +entry( + index = 6, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19864,-0.0020364,6.52034e-06,-5.48793e-09,1.77197e-12,-30293.7,-0.849009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.67704,0.00297318,-7.73769e-07,9.44335e-11,-4.269e-15,-29885.9,6.88255], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 5/89. +O +""", +) + +entry( + index = 7, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53101,-0.000123661,-5.02999e-07,2.43531e-09,-1.40881e-12,-1046.98,2.96747], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.95258,0.0013969,-4.92632e-07,7.8601e-11,-4.60755e-15,-923.949,5.87189], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 8/02. +N#N +""", +) + +entry( + index = 8, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,264.018,3.71666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.17229,0.00188118,-3.46277e-07,1.94658e-11,1.76257e-16,31.0207,2.95768], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 1/09. +[O]O +""", +) + +entry( + index = 9, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.31515,-0.000847391,1.76404e-05,-2.26763e-08,9.0895e-12,-17706.7,3.27373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.57977,0.00405326,-1.29845e-06,1.98211e-10,-1.13969e-14,-18007.2,0.664971], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 8/03. +OO +""", +) + +entry( + index = 10, + label = "AR", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.37967], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 5/97. +[Ar] +""", +) + +entry( + index = 11, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.04849,0.00135173,-4.85794e-07,7.88536e-11,-4.69807e-15,-14266.1,6.0171], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +RUS 79. +[C-]#[O+] +""", +) + +entry( + index = 12, + label = "CO2", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-48372,9.9009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-49024.9,-1.9349], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 7/88. +O=C=O +""", +) + +entry( + index = 13, + label = "CH2O", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14379.2,0.602798], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16953,0.00619321,-2.25056e-06,3.65976e-10,-2.20149e-14,-14548.7,6.04208], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 5/11. +C=O +""", +) + +entry( + index = 14, + label = "HCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 H u0 p0 c0 {1,S} +3 O u0 p2 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 5/03. +[CH]=O +""", +) + +entry( + index = 15, + label = "O2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 O u1 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96059,0.0106002,-5.25713e-06,1.01717e-09,-2.87488e-14,-17359.9,11.7807], Tmin=(200,'K'), Tmax=(1368,'K')), + NASAPolynomial(coeffs=[7.24075,0.00463313,-1.63694e-06,2.59707e-10,-1.52965e-14,-18702.8,-6.49547], Tmin=(1368,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/26/95 THERM. +[O]OC=O +""", +) + +entry( + index = 16, + label = "HOCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89836,-0.00355878,3.55205e-05,-4.385e-08,1.71078e-11,-46770.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-47514.8,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/88. +O=CO +""", +) + +entry( + index = 17, + label = "OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.68826,-0.00414872,2.55066e-05,-2.84474e-08,1.04423e-11,-16986.7,4.28426], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14394,0.00559739,-1.99794e-06,3.16179e-10,-1.85614e-14,-17246,5.07779], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATCT/A. +[O]C=O +""", +) + +entry( + index = 18, + label = "CH3OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.65851,-0.0162983,6.91938e-05,-7.58373e-08,2.80428e-11,-25612,-0.897331], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.52727,0.0103179,-3.62893e-06,5.77448e-10,-3.42183e-14,-26002.9,5.16759], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T06/02. +CO +""", +) + +entry( + index = 19, + label = "CH2OH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.47834,-0.0013507,2.78485e-05,-3.64869e-08,1.47907e-11,-3500.73,3.30913], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.09314,0.00594761,-2.06497e-06,3.23008e-10,-1.88126e-14,-4034.1,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU2/03. +[CH2]O +""", +) + +entry( + index = 20, + label = "CH3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71181,-0.00280463,3.76551e-05,-4.73072e-08,1.86588e-11,1295.7,6.57241], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.75779,0.00744142,-2.69705e-06,4.38091e-10,-2.63537e-14,378.112,-1.9668], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU1/03. +C[O] +""", +) + +entry( + index = 21, + label = "CH3O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.90541,0.0174995,5.28244e-06,-2.52827e-08,1.34368e-11,-16889.5,11.3742], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.76538,0.008615,-2.98007e-06,4.68638e-10,-2.75339e-14,-18298,-14.3993], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 7/05. +COO +""", +) + +entry( + index = 22, + label = "CH3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.97339,0.0153542,-6.37315e-06,3.19931e-10,2.82194e-13,254.279,16.9194], Tmin=(200,'K'), Tmax=(1374,'K')), + NASAPolynomial(coeffs=[6.4797,0.00744401,-2.52349e-06,3.89577e-10,-2.25182e-14,-1562.85,-8.19477], Tmin=(1374,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CO[O] +""", +) + +entry( + index = 23, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.14911,-0.0136622,4.91454e-05,-4.84247e-08,1.66603e-11,-10246.6,-4.63849], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.65326,0.0100263,-3.31661e-06,5.36483e-10,-3.14697e-14,-10009.6,9.90506], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 8/99. +C +""", +) + +entry( + index = 24, + label = "CH3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU0702. +[CH3] +""", +) + +entry( + index = 25, + label = "CH2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU3/03. +[CH2] +""", +) + +entry( + index = 26, + label = "C", + molecule = +""" +multiplicity 3 +1 C u2 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55424,-0.000321538,7.33792e-07,-7.32235e-10,2.66521e-13,85442.7,4.53131], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.60558,-0.000195934,1.06737e-07,-1.64239e-11,8.18706e-16,85411.7,4.19239], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 7/88. +[C] +""", +) + +entry( + index = 27, + label = "CH", + molecule = +""" +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48976,0.000324322,-1.68998e-06,3.16284e-09,-1.40618e-12,70612.6,2.08428], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.52094,0.00176536,-4.61477e-07,5.92897e-11,-3.34745e-15,70946.8,7.40518], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU3/03. +[CH] +""", +) + +entry( + index = 28, + label = "C2H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.29143,-0.00550155,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66679], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.04666,0.0153539,-5.47039e-06,8.77827e-10,-5.23168e-14,-12447.3,-0.968698], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 8/88. +CC +""", +) + +entry( + index = 29, + label = "C2H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.3273,0.0176657,-6.14927e-06,-3.01143e-10,4.38618e-13,13428.4,17.1789], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[5.88784,0.0103077,-3.46844e-06,5.32499e-10,-3.06513e-14,11506.5,-8.49652], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 4/ 4 THERM. +C[CH2] +""", +) + +entry( + index = 30, + label = "C2H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 1/00. +C=C +""", +) + +entry( + index = 31, + label = "C2H3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +ATCT/A. +[CH]=C +""", +) + +entry( + index = 32, + label = "C2H2", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 1/91. +C#C +""", +) + +entry( + index = 33, + label = "C2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89868,0.0132988,-2.80733e-05,2.89485e-08,-1.07502e-11,67061.6,6.18548], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.6627,0.00382492,-1.36633e-06,2.13455e-10,-1.23217e-14,67168.4,3.92206], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 5/10. +[C]#C +""", +) + +entry( + index = 34, + label = "CH3CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/88. +CC=O +""", +) + +entry( + index = 35, + label = "C2H3OH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.127972,0.0338506,-3.30645e-05,1.64859e-08,-3.19935e-12,-15991.5,23.0439], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[8.32598,0.00803387,-2.63928e-06,3.98411e-10,-2.26551e-14,-18322.1,-20.208], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/ 3/ 9 THERM. +C=CO +""", +) + +entry( + index = 36, + label = "CH3CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03587,0.000877295,3.071e-05,-3.92476e-08,1.52969e-11,-2682.07,7.86177], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU2/03. +C[C]=O +""", +) + +entry( + index = 37, + label = "CH2CHO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.79503,0.0101099,1.61751e-05,-3.10303e-08,1.39436e-11,162.945,12.3647], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.53928,0.00780239,-2.76414e-06,4.42099e-10,-2.62954e-14,-1188.59,-8.72091], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T03/10. +[CH2]C=O +""", +) + +entry( + index = 38, + label = "O2CH2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.29466,0.0444936,-4.26577e-05,2.07392e-08,-3.96829e-12,-11827.6,36.0779], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[11.1808,0.00914479,-3.1509e-06,4.91944e-10,-2.86639e-14,-15579,-28.7893], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BOZ_03. +[O]OCC=O +""", +) + +entry( + index = 39, + label = "HO2CH2CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u1 p0 c0 {1,S} {7,D} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.22682,0.0356781,-3.26402e-05,1.47652e-08,-2.64794e-12,-11873.5,19.1581], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[10.4146,0.011268,-5.17495e-06,1.00333e-09,-6.68166e-14,-14095.6,-22.7894], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +BOZ_03. +O=[C]COO +""", +) + +entry( + index = 40, + label = "CH2CO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.81423,0.0199009,-2.21416e-05,1.45029e-08,-3.98877e-12,-7053.95,13.6079], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.35869,0.00695642,-2.64803e-06,4.65068e-10,-3.08642e-14,-7902.94,-3.98526], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +chongwen 240615. +C=C=O +""", +) + +entry( + index = 41, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,D} +3 H u0 p0 c0 {1,S} +4 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87608,0.0221205,-3.58869e-05,3.05403e-08,-1.01281e-11,20163.4,13.6968], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91479,0.00371409,-1.30137e-06,2.06473e-10,-1.21477e-14,19359.6,-5.50567], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 4/09. +[CH]=C=O +""", +) + +entry( + index = 42, + label = "HCCOH", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 O u0 p2 c0 {1,S} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.05541,0.0252003,-3.80822e-05,3.09891e-08,-9.898e-12,9768.72,12.2272], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.3751,0.00549429,-1.88137e-06,2.93804e-10,-1.71772e-14,8932.78,-8.24498], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T12/09. +C#CO +""", +) + +entry( + index = 43, + label = "C2H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.8587,-0.00374017,6.95554e-05,-8.86548e-08,3.51688e-11,-29996.1,4.80185], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.56244,0.0152042,-5.38968e-06,8.6225e-10,-5.12898e-14,-31525.6,-9.47302], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/88. +CCO +""", +) + +entry( + index = 44, + label = "C2H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.30743,0.00641472,3.11397e-05,-4.33141e-08,1.72762e-11,-3402.75,5.90258], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.689,0.0131257,-4.70388e-06,7.58586e-10,-4.54133e-14,-4745.78,-9.69838], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU2/03. +CC[O] +""", +) + +entry( + index = 45, + label = "PC2H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.47893,0.00759782,2.81795e-05,-4.26953e-08,1.78879e-11,-4714.46,6.38921], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.02825,0.0120038,-4.21306e-06,6.69471e-10,-3.96372e-14,-5924.93,-9.40356], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T12/01. +[CH2]CO +""", +) + +entry( + index = 46, + label = "SC2H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.22283,0.00512175,3.48387e-05,-4.91944e-08,2.01184e-11,-8205.04,8.01676], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.35842,0.0124356,-4.33097e-06,6.8453e-10,-4.03713e-14,-9379,-6.05106], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T10/04. +C[CH]O +""", +) + +entry( + index = 47, + label = "O2C2H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.0401,0.0159564,2.21097e-06,-7.05197e-09,2.08266e-12,-22452.4,-1.75362], Tmin=(200,'K'), Tmax=(1506,'K')), + NASAPolynomial(coeffs=[12.7504,0.0111514,-3.83474e-06,5.98156e-10,-3.48372e-14,-25277.1,-35.4318], Tmin=(1506,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12 THERM. +[O]OCCO +""", +) + +entry( + index = 48, + label = "C2H5O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.83755,0.0338054,-2.37548e-05,9.31975e-09,-1.58003e-12,-21581.4,18.0978], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[10.4824,0.013478,-4.62179e-06,7.18619e-10,-4.17307e-14,-24657.8,-28.4294], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCOO +""", +) + +entry( + index = 49, + label = "C2H5O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.90352,0.0222599,-1.0161e-05,1.7171e-09,1.88167e-14,-5096.54,8.98723], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[9.50283,0.012043,-4.09492e-06,6.33049e-10,-3.66134e-14,-7370.69,-22.1717], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCO[O] +""", +) + +entry( + index = 50, + label = "CH3COCH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.14768,0.0300731,-1.37644e-05,1.89029e-09,2.02897e-13,-27660.7,20.6153], Tmin=(200,'K'), Tmax=(1381,'K')), + NASAPolynomial(coeffs=[9.68478,0.0145489,-4.98682e-06,7.75343e-10,-4.50298e-14,-31090,-26.8396], Tmin=(1381,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/14/13 THERM. +CC(C)=O +""", +) + +entry( + index = 51, + label = "CH3COCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.13382,0.0325095,-2.10425e-05,6.64421e-09,-8.12619e-13,-6048.68,21.7159], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[10.9524,0.0111459,-3.86263e-06,6.05089e-10,-3.53293e-14,-9608.34,-31.5623], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/14/13 THERM. +[CH2]C(C)=O +""", +) + +entry( + index = 52, + label = "CH3COCH2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.19378,0.0498027,-4.18e-05,1.74528e-08,-2.88199e-12,-19324.4,26.7877], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[16.5756,0.0106465,-3.61369e-06,5.59054e-10,-3.23832e-14,-24254.1,-54.5305], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/14/13 THERM. +CC(=O)CO[O] +""", +) + +entry( + index = 53, + label = "C2H3CHO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.733844,0.0317483,-2.29599e-05,8.42104e-09,-1.23613e-12,-9384.74,21.0309], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[9.99155,0.00982348,-3.31203e-06,5.09524e-10,-2.93822e-14,-12530.4,-28.5169], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +KPS12. +C=CC=O +""", +) + +entry( + index = 54, + label = "C2H3CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.65335,0.0257403,-1.8901e-05,7.29175e-09,-1.16083e-12,10202.1,17.8706], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[8.86033,0.00848985,-2.9035e-06,4.50764e-10,-2.61524e-14,7734.89,-20.6979], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +KPS12. +C=C[C]=O +""", +) + +entry( + index = 55, + label = "C2H5CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.2453,0.00668297,4.93338e-05,-6.71986e-08,2.67262e-11,-24147.3,6.90739], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.44086,0.0177302,-6.34082e-06,1.02041e-09,-6.09462e-14,-26005.6,-14.4195], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/10. +CCC=O +""", +) + +entry( + index = 56, + label = "C2H5CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.25722,-0.00917612,7.6119e-05,-9.05515e-08,3.46198e-11,-5916.16,2.23331], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.52325,0.0154212,-5.50898e-06,8.8589e-10,-5.28846e-14,-7196.32,-5.19862], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A10/04. +CC[C]=O +""", +) + +entry( + index = 57, + label = "CH3OCH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.05597,0.0207019,-5.00382e-06,-1.6228e-09,6.8433e-13,-23549.4,14.503], Tmin=(200,'K'), Tmax=(1999,'K')), + NASAPolynomial(coeffs=[6.03233,0.0156155,-5.50761e-06,8.75666e-10,-5.17181e-14,-25269,-8.25885], Tmin=(1999,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/11/14 THERM +!!!!!!!!!!!!!!!!!!!!!!ARAMCOMECH2.0 OPTIMISED GROUPS!!!!!!!!!!!!!!!!!!!!!!!!!!!. +COC +""", +) + +entry( + index = 58, + label = "CH3OCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.58875,0.0224414,-1.19435e-05,3.3716e-09,-4.15077e-13,-1372.08,18.7549], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[6.62622,0.0122219,-4.12417e-06,6.34128e-10,-3.65317e-14,-3339.66,-8.95306], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/11/14 THERM. +[CH2]OC +""", +) + +entry( + index = 59, + label = "CH3OCH2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39931,0.030946,-1.92548e-05,5.76034e-09,-6.16082e-13,-20443.3,13.943], Tmin=(200,'K'), Tmax=(1441,'K')), + NASAPolynomial(coeffs=[11.9179,0.0119413,-3.93526e-06,5.95756e-10,-3.39598e-14,-23423.2,-32.0097], Tmin=(1441,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/14 THERM. +COCO[O] +""", +) + +entry( + index = 60, + label = "CH2OCH2O2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u1 p0 c0 {3,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.162245,0.0476101,-4.52047e-05,2.18379e-08,-4.11296e-12,-14649.8,29.8253], Tmin=(200,'K'), Tmax=(1418,'K')), + NASAPolynomial(coeffs=[12.3893,0.0111759,-3.59249e-06,5.34196e-10,-3.00537e-14,-18055.2,-32.9577], Tmin=(1418,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/14 THERM. +[CH2]OCOO +""", +) + +entry( + index = 61, + label = "CH3OCH2O2H", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.05787,0.0436787,-3.46384e-05,1.44809e-08,-2.46101e-12,-36885.1,24.3392], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[12.8159,0.0134818,-4.50398e-06,6.88229e-10,-3.94884e-14,-40674.6,-37.8048], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/14 THERM. +COCOO +""", +) + +entry( + index = 62, + label = "CH3OCH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.63414,0.0089283,1.37226e-05,-1.40497e-08,3.54626e-12,-22282.5,1.93589], Tmin=(200,'K'), Tmax=(1523,'K')), + NASAPolynomial(coeffs=[9.81289,0.0121313,-4.30286e-06,6.84443e-10,-4.03863e-14,-25076.1,-25.1866], Tmin=(1523,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/15/14 THERM. +COC[O] +""", +) + +entry( + index = 63, + label = "O2CH2OCH2O2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {11,S} +6 O u0 p2 c0 {4,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 O u1 p2 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.39978,0.0539882,-4.8797e-05,2.19792e-08,-3.86107e-12,-33782.5,23.0683], Tmin=(200,'K'), Tmax=(1433,'K')), + NASAPolynomial(coeffs=[17.7378,0.011359,-3.67383e-06,5.49256e-10,-3.10406e-14,-38290.3,-56.661], Tmin=(1433,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/14 ERM. +[O]OCOCOO +""", +) + +entry( + index = 64, + label = "HO2CH2OCHO", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,D} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2191,0.0428858,-3.17634e-05,1.11543e-08,-1.49753e-12,-57928.8,24.9759], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[15.7136,0.0096443,-3.44136e-06,5.49722e-10,-3.2536e-14,-62940.9,-52.9505], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/14 THERM. +O=COCOO +""", +) + +entry( + index = 65, + label = "OCH2OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.8954,0.0274119,-1.36476e-05,1.26326e-09,5.1797e-13,-42787.9,20.2333], Tmin=(200,'K'), Tmax=(1523,'K')), + NASAPolynomial(coeffs=[12.4013,0.00783738,-2.82993e-06,4.55559e-10,-2.71061e-14,-46845.3,-37.8085], Tmin=(1523,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/29/14 THERM. +[O]COC=O +""", +) + +entry( + index = 66, + label = "HOCH2OCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {7,S} +4 C u1 p0 c0 {2,S} {8,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.95255,0.00842196,1.36742e-05,-1.46786e-08,3.84144e-12,-44447,2.85657], Tmin=(200,'K'), Tmax=(1443,'K')), + NASAPolynomial(coeffs=[11.1498,0.00934737,-3.35542e-06,5.38037e-10,-3.1926e-14,-47501.2,-29.5984], Tmin=(1443,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/29/14 THERM. +O=[C]OCO +""", +) + +entry( + index = 67, + label = "CH3OCHO", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.96757,-0.00938085,7.07648e-05,-8.29932e-08,3.13523e-11,-45571.3,0.750341], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.33361,0.0134851,-4.84306e-06,7.81719e-10,-4.67917e-14,-46831.7,-6.91543], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 6/08 +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!. +COC=O +""", +) + +entry( + index = 68, + label = "CH3OCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u1 p0 c0 {2,S} {7,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.16215,0.0138038,-3.08486e-07,-4.56431e-09,1.4691e-12,-21013,8.64301], Tmin=(200,'K'), Tmax=(1601,'K')), + NASAPolynomial(coeffs=[9.7366,0.00742433,-2.65642e-06,4.25031e-10,-2.51825e-14,-23601.6,-23.6353], Tmin=(1601,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/ 8/ 3 THERM. +CO[C]=O +""", +) + +entry( + index = 69, + label = "CH2OCHO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {3,S} {4,S} {5,S} +2 C u0 p0 c0 {3,S} {6,D} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31032,0.0180474,-2.7152e-06,-4.60919e-09,1.70037e-12,-20291.1,17.155], Tmin=(200,'K'), Tmax=(1442,'K')), + NASAPolynomial(coeffs=[10.096,0.00719887,-2.59813e-06,4.18111e-10,-2.48723e-14,-23638.9,-27.1144], Tmin=(1442,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/15/ 8 THERM. +[CH2]OC=O +""", +) + +entry( + index = 70, + label = "HE", + molecule = +""" +1 He u0 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,0.928724], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 5/97. +[He] +""", +) + +entry( + index = 71, + label = "C3H8", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.21093,0.00170887,7.0653e-05,-9.20061e-08,3.64618e-11,-14381.1,5.61004], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.6692,0.0206109,-7.36512e-06,1.18434e-09,-7.06915e-14,-16275.4,-13.1943], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 2/00. +CCC +""", +) + +entry( + index = 72, + label = "IC3H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.47421,-0.00842537,8.04608e-05,-9.49288e-08,3.59831e-11,9049.39,3.40542], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.30597,0.0189855,-6.74315e-06,1.07994e-09,-6.42785e-14,7787.49,-2.23234], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 5/05. +C[CH]C +""", +) + +entry( + index = 73, + label = "NC3H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.08211,0.0052324,5.13554e-05,-6.99344e-08,2.81819e-11,10407.5,8.39535], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.49637,0.0177338,-6.24898e-06,9.95389e-10,-5.902e-14,8859.74,-8.5639], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 5/05. +[CH2]CC +""", +) + +entry( + index = 74, + label = "C3H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83464,0.00329079,5.05228e-05,-6.66251e-08,2.63707e-11,788.717,7.53408], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.0387,0.0162964,-5.82131e-06,9.35937e-10,-5.58603e-14,-741.715,-8.43826], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 2/00. +C=CC +""", +) + +entry( + index = 75, + label = "NC3H7O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.913627,0.0489566,-3.5185e-05,1.30547e-08,-1.95622e-12,-24381.8,24.0612], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[14.6883,0.0160212,-5.27531e-06,7.98877e-10,-4.55712e-14,-29031.9,-49.553], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCCOO +""", +) + +entry( + index = 76, + label = "IC3H7O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.47732,0.0492441,-3.79914e-05,1.61971e-08,-2.90125e-12,-26395.7,19.0106], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[14.0855,0.0175806,-6.02433e-06,9.36215e-10,-5.43466e-14,-30661.9,-48.1005], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)OO +""", +) + +entry( + index = 77, + label = "NC3H7O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.13949,0.0366456,-2.03703e-05,4.70671e-09,-1.99573e-13,-7919.97,14.2199], Tmin=(200,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[13.6927,0.0146801,-4.79794e-06,7.22769e-10,-4.10733e-14,-11756.2,-43.2476], Tmin=(1500,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCCO[O] +""", +) + +entry( + index = 78, + label = "IC3H7O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42416,0.0384321,-2.5095e-05,8.80154e-09,-1.31154e-12,-9902.12,10.3893], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[13.3992,0.015889,-5.40791e-06,8.36617e-10,-4.84119e-14,-13491.2,-43.533], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)O[O] +""", +) + +entry( + index = 79, + label = "NC3H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.21935,0.00738557,6.02826e-05,-8.3868e-08,3.39623e-11,-6234.92,8.0814], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.38041,0.0195206,-6.97374e-06,1.12145e-09,-6.69468e-14,-8486.25,-18.9916], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T07/10. +CCC[O] +""", +) + +entry( + index = 80, + label = "IC3H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.69886,0.0363643,-2.24587e-05,7.15112e-09,-9.33278e-13,-7770.98,16.968], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[11.4628,0.0151012,-5.07471e-06,7.78737e-10,-4.48206e-14,-11338.8,-36.0565], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)[O] +""", +) + +entry( + index = 81, + label = "CH3CHCO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4838,0.0322203,-2.7025e-05,1.20499e-08,-2.18366e-12,-11527.7,17.1552], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[10.0219,0.00956966,-3.26222e-06,5.05232e-10,-2.92593e-14,-14248.3,-27.783], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +03/03/95 THERM. +CC=C=O +""", +) + +entry( + index = 82, + label = "C4H10", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.402516,0.0479826,-2.65876e-05,7.07078e-09,-6.98493e-13,-16879.5,26.3199], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[12.5232,0.0218667,-7.50126e-06,1.16671e-09,-6.77697e-14,-21847.6,-44.6643], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCCC +""", +) + +entry( + index = 83, + label = "C4H8-1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.13226,0.00533863,6.02929e-05,-7.60365e-08,2.87325e-11,-2167.18,3.82937], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.86795,0.0224449,-8.07705e-06,1.3018e-09,-7.77958e-14,-4238.53,-16.5663], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/09. +C=CCC +""", +) + +entry( + index = 84, + label = "C4H8-2", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.57279,0.00376541,6.52227e-05,-8.3091e-08,3.20311e-11,-3601.28,0.537797], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.89115,0.0224971,-8.12144e-06,1.31274e-09,-7.84452e-14,-5516.43,-17.6436], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 5/09. +CC=CC +""", +) + +entry( + index = 85, + label = "PC4H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.350939,0.0447617,-2.76331e-05,9.10558e-09,-1.28318e-12,7745.08,25.3924], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[11.8227,0.0197585,-6.73845e-06,1.04383e-09,-6.04576e-14,3503.34,-36.9846], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]CCC +""", +) + +entry( + index = 86, + label = "SC4H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.623604,0.039929,-1.89597e-05,3.45938e-09,-2.39236e-14,6176.89,25.2738], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[11.137,0.0204039,-6.97571e-06,1.08245e-09,-6.27715e-14,1955.91,-33.0856], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +C[CH]CC +""", +) + +entry( + index = 87, + label = "PC4H9O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.100789,0.0635127,-4.55349e-05,1.63427e-08,-2.2955e-12,-27197.6,29.5249], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[18.5422,0.0195533,-6.40903e-06,9.67562e-10,-5.50744e-14,-33365.9,-68.9575], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCCCOO +""", +) + +entry( + index = 88, + label = "SC4H9O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.405945,0.064897,-4.98858e-05,2.00009e-08,-3.25194e-12,-29170.4,26.374], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[18.5277,0.0196998,-6.48704e-06,9.82426e-10,-5.60434e-14,-35115.3,-69.8323], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCC(C)OO +""", +) + +entry( + index = 89, + label = "PC4H9O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.16958,0.0522745,-3.32955e-05,1.03031e-08,-1.20771e-12,-10718.1,20.3542], Tmin=(200,'K'), Tmax=(1663,'K')), + NASAPolynomial(coeffs=[15.8558,0.0204564,-6.9323e-06,1.07505e-09,-6.24729e-14,-15165.1,-52.7319], Tmin=(1663,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCCCO[O] +""", +) + +entry( + index = 90, + label = "SC4H9O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.68574,0.0526274,-3.56095e-05,1.229e-08,-1.68623e-12,-12722.9,16.2317], Tmin=(200,'K'), Tmax=(1408,'K')), + NASAPolynomial(coeffs=[17.1095,0.0190237,-6.29508e-06,9.55826e-10,-5.46024e-14,-17667.2,-61.14], Tmin=(1408,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCC(C)O[O] +""", +) + +entry( + index = 91, + label = "PC4H9O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.499965,0.0537157,-3.44427e-05,1.08146e-08,-1.296e-12,-9116.44,30.9183], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[14.9316,0.0195927,-6.66958e-06,1.03223e-09,-5.97584e-14,-14617.9,-52.5562], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 9/ 4 THERM. +CCCC[O] +""", +) + +entry( + index = 92, + label = "SC4H9O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.409001,0.0538573,-3.39106e-05,1.01024e-08,-1.11268e-12,-11111,28.8555], Tmin=(200,'K'), Tmax=(1679,'K')), + NASAPolynomial(coeffs=[14.3323,0.0204542,-7.12272e-06,1.12545e-09,-6.62698e-14,-16000.7,-50.2031], Tmin=(1679,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 9/ 4 THERM. +CCC(C)[O] +""", +) + +entry( + index = 93, + label = "HO2CH2CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.32769,0.0521619,-4.97328e-05,2.31272e-08,-4.20788e-12,-29060.9,36.186], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[15.1555,0.0075724,-2.72693e-06,4.38217e-10,-2.60434e-14,-34142,-50.1255], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +O=CCOO + +deleted duplicate: +entry( + index = 678, + label = "CHOCH2OOH", + molecule = +"" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.32769,0.0521619,-4.97328e-05,2.31272e-08,-4.20788e-12,-29060.9,35.4966], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[15.1555,0.0075724,-2.72693e-06,4.38217e-10,-2.60434e-14,-34142,-50.815], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +Duplicate of species HO2CH2CHO (i.e. same molecular structure according to RMG) +O=CCOO +"", +) +""", +) + +entry( + index = 94, + label = "C2H5COCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.61978,0.00851848,5.10322e-05,-6.58433e-08,2.4911e-11,-31525.2,-1.09485], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.29655,0.0229173,-8.22049e-06,1.32405e-09,-7.91752e-14,-33444.2,-20.4993], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T09/10. +CCC(C)=O +""", +) + +entry( + index = 95, + label = "C2H5COCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,D} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.54014,0.0439486,-2.97002e-05,1.05495e-08,-1.58599e-12,-9507.97,19.9707], Tmin=(200,'K'), Tmax=(1383,'K')), + NASAPolynomial(coeffs=[14.2099,0.0157866,-5.50529e-06,8.65871e-10,-5.06913e-14,-14128.5,-48.7133], Tmin=(1383,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 3/ 0 THERM. +[CH2]C(=O)CC +""", +) + +entry( + index = 96, + label = "CH2CH2COCH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.40256,0.0367294,-1.97317e-05,5.07323e-09,-4.99655e-13,-6150.07,19.3993], Tmin=(200,'K'), Tmax=(1380,'K')), + NASAPolynomial(coeffs=[12.4694,0.0171022,-5.92157e-06,9.26817e-10,-5.40731e-14,-10137.8,-36.2186], Tmin=(1380,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/21/95 THER. +[CH2]CC(C)=O +""", +) + +entry( + index = 97, + label = "CH3CHCOCH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.812941,0.0429257,-2.6923e-05,8.59327e-09,-1.13188e-12,-10524.7,23.2953], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[13.1388,0.0166091,-5.76924e-06,9.04978e-10,-5.28827e-14,-15116.2,-43.8877], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 3/ 0 THERM. +C[CH]C(C)=O +""", +) + +entry( + index = 98, + label = "IC4H10", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.45479,0.00826059,8.29886e-05,-1.14648e-07,4.6457e-11,-18459.4,4.92741], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.76992,0.0254997,-9.14143e-06,1.47328e-09,-8.808e-14,-21405.3,-30.033], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 8/00. +CC(C)C +""", +) + +entry( + index = 99, + label = "CH2C(CH2OOH)2", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.216408,0.0825572,-7.6454e-05,3.58212e-08,-6.67719e-12,-20569.5,34.3888], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[25.0361,0.016023,-5.70705e-06,9.10412e-10,-5.38295e-14,-28419.6,-96.0241], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(COO)COO + +deleted duplicate: +entry( + index = 645, + label = "IC4H6Q2-II", + molecule = +"" +1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.216408,0.0825572,-7.6454e-05,3.58212e-08,-6.67719e-12,-20569.5,33.6943], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[25.0361,0.016023,-5.70705e-06,9.10412e-10,-5.38295e-14,-28419.6,-96.7186], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +9/ 8/14. +Duplicate of species CH2C(CH2OOH)2 (i.e. same molecular structure according to RMG) +C=C(COO)COO +"", +) +""", +) + +entry( + index = 100, + label = "CO(CH2OOH)2", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {12,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {13,S} +7 O u0 p2 c0 {5,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 O u0 p2 c0 {3,D} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.47627,0.0893737,-9.25891e-05,4.63168e-08,-8.933e-12,-43892.4,48.4479], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[24.3376,0.0114074,-4.08932e-06,6.55183e-10,-3.88571e-14,-51686.3,-90.1518], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +O=C(COO)COO +""", +) + +entry( + index = 101, + label = "CH3COCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.08731,0.0309032,-1.98794e-05,6.26175e-09,-7.69946e-13,-34398.9,18.284], Tmin=(200,'K'), Tmax=(1381,'K')), + NASAPolynomial(coeffs=[11.4371,0.0106774,-3.68968e-06,5.77007e-10,-3.36532e-14,-37807.9,-32.5054], Tmin=(1381,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(=O)C=O +""", +) + +entry( + index = 102, + label = "C4H71-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19858,0.0119617,4.23865e-05,-6.30299e-08,2.59475e-11,27525.7,8.57181], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.15646,0.0190309,-6.73262e-06,1.07333e-09,-6.36886e-14,25582.6,-16.1429], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/04. +[CH]=CCC +""", +) + +entry( + index = 103, + label = "C4H71-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.54747,0.00463771,6.6134e-05,-8.97457e-08,3.61716e-11,14384.3,7.30313], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.08107,0.0195527,-6.93149e-06,1.10889e-09,-6.59584e-14,12282.3,-16.7138], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/04. +C=C[CH]C +""", +) + +entry( + index = 104, + label = "C3H5-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.36318,0.0198138,1.24971e-05,-3.33556e-08,1.58466e-11,19245.6,17.1732], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.50079,0.0143247,-5.67816e-06,1.10808e-09,-9.03639e-14,17482.4,-11.2431], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +PD5/98. +[CH2]C=C +""", +) + +entry( + index = 105, + label = "C3H5-T", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.73292,0.0223946,-5.14906e-06,-6.75965e-09,3.82532e-12,29040.5,16.5689], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42555,0.0155111,-5.66784e-06,7.92244e-10,-1.6878e-14,27843,-3.35272], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +PD5/98. +C=[C]C +""", +) + +entry( + index = 106, + label = "IC4H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.34477,0.023187,3.28261e-05,-5.96399e-08,2.58981e-11,6662.01,9.6886], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.61251,0.0228582,-8.06391e-06,1.28557e-09,-7.62731e-14,4152.19,-26.6485], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 6/04. +[CH2]C(C)C +""", +) + +entry( + index = 107, + label = "TC4H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.45911,-0.0102016,0.000106311,-1.25717e-07,4.75543e-11,4434.2,1.30649], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.72557,0.0253649,-9.05306e-06,1.45475e-09,-8.67934e-14,2574.31,-8.8992], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 6/04. +C[C](C)C +""", +) + +entry( + index = 108, + label = "HO2CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.42465,0.0219706,-1.68706e-05,6.25612e-09,-9.11646e-13,-35482.8,17.5028], Tmin=(200,'K'), Tmax=(1378,'K')), + NASAPolynomial(coeffs=[9.87504,0.00464664,-1.67231e-06,2.68624e-10,-1.59595e-14,-38050.2,-22.4939], Tmin=(1378,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/26/95 THERM. +O=COO +""", +) + +entry( + index = 109, + label = "IC3H5OOCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 C u1 p0 c0 {6,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.26548,-0.00361338,7.31804e-05,-5.49846e-08,1.20447e-11,13310.9,53.3429], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[5.05336,0.0362904,-1.54013e-05,2.74342e-09,-1.74719e-13,4083.26,-2.5539], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +[CH2]OOC(=C)C +""", +) + +entry( + index = 110, + label = "C3H4-A", + molecule = +""" +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61304,0.0121226,1.85399e-05,-3.45251e-08,1.53351e-11,21541.6,10.2261], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.31687,0.0111337,-3.96294e-06,6.35642e-10,-3.78755e-14,20117.5,-10.9958], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/89. +C=C=C +""", +) + +entry( + index = 111, + label = "C4H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.112845,0.034369,-1.11074e-05,-9.21067e-09,6.20652e-12,11802.3,23.09], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.86731,0.0149187,-3.15487e-06,-4.18413e-10,1.57613e-13,9133.85,-23.3282], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +C=CC=C +""", +) + +entry( + index = 112, + label = "C4H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60619,0.0558563,-4.35596e-05,1.70589e-08,-2.65635e-12,4850.9,34.7113], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[15.3138,0.0143427,-4.81626e-06,7.39575e-10,-4.26141e-14,-729.343,-55.2938], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 3/ 0 THERM. +C=CC(C)[O] +""", +) + +entry( + index = 113, + label = "IC4H8", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0572478,0.0417769,-2.49096e-05,7.54294e-09,-9.23202e-13,-3721.66,23.5699], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[11.1444,0.0181609,-6.17791e-06,9.55482e-10,-5.52826e-14,-7840.25,-36.8509], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)C +""", +) + +entry( + index = 114, + label = "C4H5-N", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.163053,0.0398301,-3.40001e-05,1.51472e-08,-2.46658e-12,41429.8,23.5362], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.8502,0.010779,-1.36721e-06,-7.72005e-10,1.83663e-13,38840.3,-26.0018], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +[CH]=CC=C +""", +) + +entry( + index = 115, + label = "IC4H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.229579,0.0417843,-2.66886e-05,8.42206e-09,-1.03175e-12,14394.7,25.4798], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[11.8999,0.015157,-5.09995e-06,7.83722e-10,-4.5166e-14,10036.4,-40.2287], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(=C)C +""", +) + +entry( + index = 116, + label = "C3H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.824069,0.034675,-2.51787e-05,9.56782e-09,-1.48085e-12,10420.4,22.8283], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[10.2638,0.011761,-3.89838e-06,5.92651e-10,-3.38867e-14,7259.38,-27.5109], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +KPS12. +C=CC[O] +""", +) + +entry( + index = 117, + label = "C4H71-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.07355,0.00527619,6.23441e-05,-8.54203e-08,3.4589e-11,22461.5,5.60318], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.49074,0.0191057,-6.74371e-06,1.07343e-09,-6.36252e-14,20465.9,-17.4556], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/04. +[CH2]CC=C +""", +) + +entry( + index = 118, + label = "C3H5-S", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.913729,0.0264323,-1.1759e-05,-2.30357e-09,2.77155e-12,30916.9,19.9893], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.37253,0.0157805,-5.99229e-06,9.30897e-10,-3.6551e-14,29614.8,-3.41865], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +PD5/98. +[CH]=CC +""", +) + +entry( + index = 119, + label = "CH3COCH(CH3)CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.75737,0.0452906,-2.09521e-05,2.65372e-09,4.60703e-13,-27333.3,10.2325], Tmin=(200,'K'), Tmax=(1514,'K')), + NASAPolynomial(coeffs=[17.2486,0.0216327,-7.22891e-06,1.10468e-09,-6.33813e-14,-32137.1,-58.6643], Tmin=(1514,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4. +CC(=O)C(C)C[O] +""", +) + +entry( + index = 120, + label = "C3H4-P", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.68039,0.0157997,2.50706e-06,-1.36576e-08,6.61543e-12,20802.4,9.87694], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.02524,0.0113365,-4.02234e-06,6.43761e-10,-3.82996e-14,19620.9,-8.60438], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 2/90. +C#CC +""", +) + +entry( + index = 121, + label = "C2H5COCH2CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {10,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u1 p2 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.37525,0.0349659,3.6792e-06,-1.56751e-08,4.84743e-12,-26124.8,8.64756], Tmin=(200,'K'), Tmax=(1426,'K')), + NASAPolynomial(coeffs=[19.2416,0.0207625,-7.12773e-06,1.11093e-09,-6.46776e-14,-32571.1,-71.9638], Tmin=(1426,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(=O)CC[O] +""", +) + +entry( + index = 122, + label = "CH3COCH2C2H4O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.40946,0.0475587,-2.19238e-05,2.4325e-09,5.88505e-13,-27653.6,11.7394], Tmin=(200,'K'), Tmax=(1382,'K')), + NASAPolynomial(coeffs=[18.7901,0.021001,-7.16188e-06,1.11001e-09,-6.43339e-14,-33289.9,-67.8863], Tmin=(1382,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(=O)CC(C)[O] +""", +) + +entry( + index = 123, + label = "CH2OCH2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.09797,0.0250971,-1.0438e-05,6.95156e-10,3.93229e-13,-15120.3,11.6942], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[11.1193,0.0127913,-4.35464e-06,6.73922e-10,-3.90119e-14,-17969.4,-27.4688], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[O]CCC=O +""", +) + +entry( + index = 124, + label = "CHOCH2C3H6O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92095,0.0494039,-1.996e-05,-1.05667e-09,1.70331e-12,-24364.9,13.3503], Tmin=(200,'K'), Tmax=(1323,'K')), + NASAPolynomial(coeffs=[21.1225,0.019083,-6.52403e-06,1.01368e-09,-5.88793e-14,-31115.2,-82.1812], Tmin=(1323,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CCC([O])CC=O +""", +) + +entry( + index = 125, + label = "C4H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.91525,0.0527509,-7.16559e-05,5.50724e-08,-1.72862e-11,32978.5,31.42], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.65071,0.0161294,-7.19389e-06,1.49818e-09,-1.18641e-13,31196,-9.79521], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +C#CC=C +""", +) + +entry( + index = 126, + label = "C2H3OCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u1 p0 c0 {4,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.44861,0.0542515,-7.45557e-05,6.03598e-08,-2.01938e-11,10160.8,31.6319], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.0398,0.0118953,-4.13513e-06,6.5159e-10,-3.83197e-14,7273.02,-25.7172], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +*******************************************************************************. +[CH2]OC=C +""", +) + +entry( + index = 127, + label = "CH2CH2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,D} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[8.36273,-0.00390713,3.59751e-05,-2.69209e-08,5.9892e-12,-755.243,-9.5314], Tmin=(200,'K'), Tmax=(1363,'K')), + NASAPolynomial(coeffs=[9.96856,0.0161918,-6.64162e-06,1.15445e-09,-7.21982e-14,-4164.5,-27.3972], Tmin=(1363,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/10/ 4 THERM. +[CH2]CC=O +""", +) + +entry( + index = 128, + label = "C3H3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.35111,0.0327411,-4.73827e-05,3.7631e-08,-1.18541e-11,40768,15.2059], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.14222,0.00761902,-2.6746e-06,4.24915e-10,-2.51475e-14,39571,-12.5849], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 7/11. +C#C[CH2] +""", +) + +entry( + index = 129, + label = "C4H5-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0199329,0.0380057,-2.75594e-05,7.78356e-09,4.02094e-13,37496.2,24.3942], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.2291,0.00948501,-9.04064e-08,-1.25961e-09,2.47815e-13,34642.8,-28.5645], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +C=[C]C=C +""", +) + +entry( + index = 130, + label = "CCYCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.42295,0.0478931,-2.71594e-05,4.04375e-09,1.34174e-12,1743.7,34.9486], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.30809,0.032179,-1.44033e-05,2.74968e-09,-1.37251e-13,236.991,5.49708], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (200,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC1CC1 +""", +) + +entry( + index = 131, + label = "FULVENE", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.718132,0.0379343,1.13988e-05,-4.13335e-08,1.80559e-11,24223.8,27.8557], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.1035,0.0206007,-7.53022e-06,1.23887e-09,-7.5416e-14,20361.8,-36.6652], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0. +C=C1C=CC=C1 +""", +) + +entry( + index = 132, + label = "C2H2OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u0 p2 c0 {1,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.641643,0.0261904,-2.30385e-05,1.02805e-08,-1.81971e-12,14827.7,20.6751], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[8.20268,0.00592989,-1.99194e-06,3.05794e-10,-1.76115e-14,12488.1,-18.967], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH]=CO +""", +) + +entry( + index = 133, + label = "C2H3OO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.09785,0.0295333,-2.27744e-05,7.20559e-09,-3.07929e-13,11399.6,21.3564], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.04484,0.0145511,-7.50975e-06,1.83488e-09,-1.6669e-13,10169.9,-3.71145], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (200,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=CO[O] +""", +) + +entry( + index = 134, + label = "C4H612", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.945516,0.0346162,-1.98591e-05,5.02139e-09,-3.67977e-13,18143.9,20.2191], Tmin=(200,'K'), Tmax=(1374,'K')), + NASAPolynomial(coeffs=[11.406,0.013149,-4.43542e-06,6.83029e-10,-3.94289e-14,14242.7,-36.9674], Tmin=(1374,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 8/83. +C=C=CC +""", +) + +entry( + index = 135, + label = "C6H6", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.504819,0.0185021,7.38346e-05,-1.18136e-07,5.0721e-11,8552.48,21.6413], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.081,0.0207177,-7.52146e-06,1.22321e-09,-7.36091e-14,4306.41,-40.0413], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +G 6/01. +C1=CC=CC=C1 +""", +) + +entry( + index = 136, + label = "C4H3-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.08304,0.0408343,-6.21597e-05,5.16794e-08,-1.70292e-11,58005.1,13.6175], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.09782,0.00922071,-3.38784e-06,4.91605e-10,-1.45298e-14,56600.6,-19.8026], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +AB1/93. +C#C[C]=C +""", +) + +entry( + index = 137, + label = "C4H3-N", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.316841,0.0469121,-6.80938e-05,5.31799e-08,-1.6523e-11,62476.2,24.6226], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.43283,0.016861,-9.43131e-06,2.57039e-09,-2.74563e-13,61600.7,-1.5674], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +[CH]=CC#C +""", +) + +entry( + index = 138, + label = "IC4H7-I1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.912465,0.0388654,-2.57576e-05,9.0776e-09,-1.33947e-12,25563.6,20.8635], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[11.1159,0.0155127,-5.23769e-06,8.05998e-10,-4.64703e-14,21948.8,-34.144], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/13/15. +[CH]=C(C)C +""", +) + +entry( + index = 139, + label = "CdCCdCCJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60087,0.0538765,-3.96302e-05,1.49599e-08,-2.31995e-12,23120,33.5493], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[14.7303,0.0159031,-5.5773e-06,8.80605e-10,-5.16964e-14,17405.1,-54.2671], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Z&B. +[CH2]C=CC=C + +deleted duplicate: +entry( + index = 148, + label = "CdCCJCdC", + molecule = +"" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 C u1 p0 c0 {3,S} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.94596,0.0568784,-4.31336e-05,1.6817e-08,-2.67926e-12,23515.7,39.8189], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[14.0879,0.0162399,-5.64769e-06,8.86858e-10,-5.18699e-14,17679.9,-51.3735], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +3/1/95 Z&B. +Duplicate of species CdCCdCCJ (i.e. same molecular structure according to RMG) +[CH2]C=CC=C +"", +) +""", +) + +entry( + index = 140, + label = "IC4H7O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.43532,0.0489027,-3.63601e-05,1.41906e-08,-2.24558e-12,3092.85,24.132], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[14.5792,0.0162136,-5.26957e-06,7.90454e-10,-4.47755e-14,-1208.48,-45.6459], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +C=C(C)CO[O] +""", +) + +entry( + index = 141, + label = "IC4H7OOCH3", + molecule = +""" +1 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.26784,0.0682442,-5.30808e-05,2.27496e-08,-4.11475e-12,-11676.8,24.4901], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[19.5897,0.0231057,-8.02911e-06,1.2597e-09,-7.36169e-14,-18006.9,-73.4192], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)COOC +""", +) + +entry( + index = 142, + label = "C5H10-1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.165024,0.0530727,-3.10862e-05,8.92413e-09,-9.8162e-13,-4593.76,28.057], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[14.3625,0.0226076,-7.70501e-06,1.1933e-09,-6.91126e-14,-10019.3,-51.2512], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CCCC +""", +) + +entry( + index = 143, + label = "CH3CHOOCOCH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {13,D} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.59405,0.0574729,-4.65071e-05,2.01817e-08,-3.61176e-12,-25344.5,26.0857], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[17.2171,0.017674,-6.10387e-06,9.53712e-10,-5.55757e-14,-30528,-56.796], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/27/95. +CC(=O)C(C)O[O] +""", +) + +entry( + index = 144, + label = "C5H91-5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.207677,0.0496049,-3.00622e-05,9.19962e-09,-1.13246e-12,20125.2,28.5856], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[13.7335,0.0207003,-7.06963e-06,1.09639e-09,-6.35591e-14,15117.6,-45.0795], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]CCC=C +""", +) + +entry( + index = 145, + label = "C5H91-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.58798,0.0401577,-1.50063e-05,-3.94608e-10,1.02064e-12,18468.4,23.4273], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[12.923,0.0210932,-7.14227e-06,1.10138e-09,-6.35984e-14,13819.2,-40.0293], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC[CH]C +""", +) + +entry( + index = 146, + label = "C5H91-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.46816,0.0513473,-3.05649e-05,8.8281e-09,-9.61458e-13,12378.1,28.3588], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[13.9594,0.020918,-7.14307e-06,1.10781e-09,-6.42268e-14,7026.51,-50.3104], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C[CH]CC +""", +) + +entry( + index = 147, + label = "C4H2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0544,0.041627,-6.58718e-05,5.32571e-08,-1.66832e-11,54185.2,14.8666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.15763,0.00554305,-1.35916e-06,1.87801e-11,2.31895e-14,52588,-23.7115], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +D11/99. +C#CC#C +""", +) + +entry( + index = 149, + label = "H2CC", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28155,0.00697648,-2.38552e-06,-1.21044e-09,9.81895e-13,48621.8,5.92039], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.27803,0.00475628,-1.6301e-06,2.54628e-10,-1.48864e-14,48316.7,0.640237], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L12/89. +[C]=C +""", +) + +entry( + index = 150, + label = "C6H101-5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.01375,0.0638243,-4.40654e-05,1.58295e-08,-2.30831e-12,7940.34,32.5056], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[16.0456,0.0234774,-7.85798e-06,1.20201e-09,-6.901e-14,2118.99,-58.8452], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/12/13 THERM. +C=CCCC=C +""", +) + +entry( + index = 151, + label = "C4H7O1-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.44895,0.0369424,-1.77511e-05,2.64538e-09,2.43666e-13,6163.86,17.3175], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[13.3251,0.0165058,-5.65236e-06,8.7832e-10,-5.09915e-14,1912.81,-42.8181], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CCC[O] +""", +) + +entry( + index = 152, + label = "CHOCH2CH2C2H4O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.92095,0.0494039,-1.996e-05,-1.05667e-09,1.70331e-12,-24364.9,13.3503], Tmin=(200,'K'), Tmax=(1323,'K')), + NASAPolynomial(coeffs=[21.1225,0.019083,-6.52403e-06,1.01368e-09,-5.88793e-14,-31115.2,-82.1812], Tmin=(1323,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +914. +CC([O])CCC=O +""", +) + +entry( + index = 153, + label = "H15DE25DM", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.71853,0.0882614,-6.03141e-05,2.15862e-08,-3.19691e-12,-1952.56,38.6049], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[22.5356,0.0323956,-1.10271e-05,1.70641e-09,-9.87758e-14,-10480.9,-91.9785], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)CCC(=C)C +""", +) + +entry( + index = 154, + label = "C5H10-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.590529,0.0485275,-2.43232e-05,4.86096e-09,-1.13099e-13,-5997.78,24.1816], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[13.9426,0.0228735,-7.778e-06,1.20285e-09,-6.95972e-14,-11216.6,-49.538], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC=CCC +""", +) + +entry( + index = 155, + label = "C5H9O1-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49666,0.0520326,-3.09828e-05,9.02567e-09,-1.04311e-12,1547.59,17.0868], Tmin=(200,'K'), Tmax=(1379,'K')), + NASAPolynomial(coeffs=[17.886,0.0204837,-7.16613e-06,1.12949e-09,-6.62221e-14,-4331.4,-67.2851], Tmin=(1379,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC([O])CC +""", +) + +entry( + index = 156, + label = "C5H92-5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.996364,0.0449149,-2.30951e-05,5.01699e-09,-2.38646e-13,18716.2,24.5616], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[13.2989,0.0209846,-7.14999e-06,1.10717e-09,-6.41184e-14,13927,-43.2759], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]CC=CC +""", +) + +entry( + index = 157, + label = "C5H92-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.255028,0.0469861,-2.40448e-05,4.89007e-09,-1.15558e-13,10977.5,24.6227], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[13.5638,0.0211621,-7.20826e-06,1.11611e-09,-6.4637e-14,5822.59,-48.7324], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C[CH]C=CC +""", +) + +entry( + index = 158, + label = "H15DE25DM-S", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {2,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {1,S} {5,D} {17,S} +7 C u0 p0 c0 {4,D} {20,S} {21,S} +8 C u1 p0 c0 {5,S} {18,S} {19,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.04236,0.0866262,-5.99111e-05,2.15552e-08,-3.18977e-12,15022.4,39.6918], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[22.1423,0.0306966,-1.04617e-05,1.62038e-09,-9.38579e-14,6560.46,-90.406], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(C)=CCC(=C)C +""", +) + +entry( + index = 159, + label = "H15DE25DM-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,S} {7,S} {8,D} +6 C u0 p0 c0 {4,D} {20,S} {21,S} +7 C u1 p0 c0 {5,S} {16,S} {17,S} +8 C u0 p0 c0 {5,D} {18,S} {19,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.21863,0.0891653,-6.33361e-05,2.32007e-08,-3.4633e-12,16197.1,41.5117], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[23.3283,0.0293694,-9.94259e-06,1.53368e-09,-8.8603e-14,7373.19,-95.5902], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(=C)CCC(=C)C +""", +) + +entry( + index = 160, + label = "C6H9-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u1 p0 c0 {1,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.66715,0.0726196,-6.05324e-05,2.66001e-08,-4.74613e-12,26441.5,40.222], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[17.0843,0.0208843,-7.14529e-06,1.10944e-09,-6.43677e-14,20104,-63.9326], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +12/ 5/12 THERM. +C=C[CH]CC=C +""", +) + +entry( + index = 161, + label = "C5H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u1 p0 c0 {2,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.75118,0.0606462,-4.0126e-05,1.22052e-08,-1.3346e-12,20136.5,56.2695], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[13.663,0.0168061,-5.98747e-06,9.55341e-10,-5.64952e-14,12723.9,-54.6331], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/22/ 9 WKM. +[CH2]C(=C)C=C +""", +) + +entry( + index = 162, + label = "CJdCCdO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u1 p0 c0 {1,D} {7,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.46654,0.032339,-3.05588e-05,1.44082e-08,-2.65601e-12,17885,18.085], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[10.7483,0.00619823,-2.06131e-06,3.14419e-10,-1.8031e-14,15141,-30.1266], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 8/94 THERM. +[CH]=CC=O +""", +) + +entry( + index = 163, + label = "C2HCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20777,0.0134383,-5.15442e-06,-2.24571e-11,2.74111e-13,10211.7,5.43872], Tmin=(200,'K'), Tmax=(2012,'K')), + NASAPolynomial(coeffs=[7.99952,0.00707825,-2.63087e-06,4.33073e-10,-2.62003e-14,8718.63,-15.7226], Tmin=(2012,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/31/13. +C#CC=O +""", +) + +entry( + index = 164, + label = "C3H3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.875024,0.0351184,-3.89901e-05,2.40256e-08,-6.10884e-12,32042.8,20.4717], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.19356,0.0195625,-1.22336e-05,3.90615e-09,-5.08539e-13,31493.2,5.03216], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (200,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/17/14 CZHOU. +C#CC[O] +""", +) + +entry( + index = 165, + label = "IC3H6CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.521482,0.0443114,-2.86617e-05,9.3032e-09,-1.20762e-12,-2996.77,26.8182], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[13.3102,0.0162098,-5.57576e-06,8.69004e-10,-5.05554e-14,-7621.78,-42.5051], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/22/96 THERM. +[CH2]C(C)C=O +""", +) + +entry( + index = 166, + label = "C6H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {11,S} +6 C u1 p0 c0 {4,D} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.210307,0.0204746,5.89743e-05,-1.01534e-07,4.47106e-11,39546.9,25.291], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.8445,0.0173212,-6.29233e-06,1.0237e-09,-6.16217e-14,35559.8,-35.3735], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T04/02. +[C]1=CC=CC=C1 +""", +) + +entry( + index = 167, + label = "IC4H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74701,0.0407783,-2.4475e-05,7.06503e-09,-7.51571e-13,4869.79,19.4536], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[13.3458,0.0161219,-5.44376e-06,8.38199e-10,-4.83608e-14,611.444,-43.6819], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 3/ 0 THERM. +C=C(C)C[O] +""", +) + +entry( + index = 168, + label = "C3H3O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,T} +3 O u0 p2 c0 {1,S} {5,S} +4 C u0 p0 c0 {2,T} {8,S} +5 O u0 p2 c0 {3,S} {9,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.09787,0.0422718,-3.83969e-05,1.77405e-08,-3.27674e-12,10359.2,23.0652], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[13.8152,0.00862175,-3.0671e-06,4.88874e-10,-2.88888e-14,6291.83,-43.9151], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/31/13. +C#CCOO +""", +) + +entry( + index = 169, + label = "IC3H5CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.09373,0.0443315,-3.41918e-05,1.3937e-08,-2.33791e-12,-15674.6,19.4458], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[13.3892,0.0139115,-4.75821e-06,7.38737e-10,-4.28607e-14,-19791.7,-46.0146], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)C=O +""", +) + +entry( + index = 170, + label = "IC4H7OOIC4H7", + molecule = +""" +1 C u0 p0 c0 {5,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {6,S} {10,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {21,S} {22,S} +8 C u0 p0 c0 {6,D} {23,S} {24,S} +9 O u0 p2 c0 {1,S} {10,S} +10 O u0 p2 c0 {2,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.207882,0.104076,-8.33973e-05,3.60898e-08,-6.47907e-12,-7790.63,35.0447], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[28.0447,0.0327505,-1.1322e-05,1.77028e-09,-1.03212e-13,-17268.3,-115.135], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)COOCC(=C)C +""", +) + +entry( + index = 171, + label = "IC3H4CHO-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {7,D} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {4,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.764345,0.0445242,-3.61034e-05,1.48295e-08,-2.43809e-12,2447.33,20.8542], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[14.1737,0.0109162,-3.69021e-06,5.69228e-10,-3.29023e-14,-1928.68,-50.2664], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(=C)C=O +""", +) + +entry( + index = 172, + label = "IC3H5CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 C u1 p0 c0 {2,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87307,0.0395189,-3.11404e-05,1.28844e-08,-2.18165e-12,2852.71,16.8774], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[12.9634,0.0117955,-4.04361e-06,6.28772e-10,-3.6521e-14,-826.519,-42.0563], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)[C]=O +""", +) + +entry( + index = 173, + label = "IC3H5OCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 C u1 p0 c0 {5,S} {11,S} {12,S} +5 O u0 p2 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.14799,0.0700226,-8.21595e-05,5.2259e-08,-1.34177e-11,3264.75,35.5146], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.64732,0.0308191,-1.73209e-05,5.011e-09,-6.00089e-13,1706.8,-5.91215], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (200,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/ 2/14 CZHOU. +[CH2]OC(=C)C +""", +) + +entry( + index = 174, + label = "H15DE25DM-SO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 O u1 p2 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.930464,0.087167,-5.99583e-05,2.15026e-08,-3.21688e-12,4193.1,29.0925], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[26.0152,0.0304296,-1.05677e-05,1.65747e-09,-9.6847e-14,-4795.69,-106.442], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)CC([O])C(=C)C +""", +) + +entry( + index = 175, + label = "IC4H7OH", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.04124,0.0414387,-2.55229e-05,8.28133e-09,-1.10654e-12,-22271,18.8699], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[12.3304,0.0183885,-6.06722e-06,9.19055e-10,-5.24036e-14,-25945.2,-36.7418], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)CO +""", +) + +entry( + index = 176, + label = "C3H6CHO-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67672,0.0373064,-2.11281e-05,5.80473e-09,-6.09688e-13,-2497.14,17.5751], Tmin=(200,'K'), Tmax=(1379,'K')), + NASAPolynomial(coeffs=[13.0323,0.0162418,-5.54388e-06,8.59724e-10,-4.9846e-14,-6459.16,-39.2399], Tmin=(1379,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/27/95 THERM. +CC[CH]C=O +""", +) + +entry( + index = 177, + label = "C5H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,D} {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.86109,0.014804,7.21089e-05,-1.13381e-07,4.869e-11,14801.8,21.3535], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.97578,0.0189055,-6.84115e-06,1.10993e-09,-6.66802e-14,11081.7,-32.2095], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 1/90. +C1C=CCC=1 +""", +) + +entry( + index = 178, + label = "AC5H10", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.539429,0.054449,-3.32708e-05,1.03048e-08,-1.28363e-12,-6539.67,29.035], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[14.1931,0.0226551,-7.70009e-06,1.19031e-09,-6.8849e-14,-11949.1,-51.0689], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(C)CC +""", +) + +entry( + index = 179, + label = "CdCCdCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.19377,0.0565474,-4.39472e-05,1.82341e-08,-3.12227e-12,7360.85,30.2809], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[14.1303,0.0181878,-6.19209e-06,9.58334e-10,-5.54785e-14,2259.07,-51.1706], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +3/1/95 Z&B. +C=CC=CC + +deleted duplicate: +entry( + index = 288, + label = "C5H81-3", + molecule = +"" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.54882,0.0415043,-2.1436e-05,4.71146e-09,-2.42143e-13,9056.36,19.5666], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[12.9945,0.0192678,-6.58967e-06,1.02296e-09,-5.93441e-14,4590.4,-43.569], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +9/ 8/14. +Duplicate of species CdCCdCC (i.e. same molecular structure according to RMG) +C=CC=CC +"", +) +""", +) + +entry( + index = 180, + label = "IC3H5COCH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {2,S} {3,S} {12,D} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.54292,0.0505432,-3.42434e-05,1.25252e-08,-1.95302e-12,-21270.3,19.9856], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[14.9936,0.0197788,-6.78313e-06,1.05481e-09,-6.12615e-14,-26087.8,-52.6202], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(C)C(C)=O +""", +) + +entry( + index = 181, + label = "IC3H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {2,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.58376,0.0316215,-1.73665e-05,4.18928e-09,-2.799e-13,-21264.3,18.8314], Tmin=(200,'K'), Tmax=(1374,'K')), + NASAPolynomial(coeffs=[10.7381,0.0131698,-4.4153e-06,6.7701e-10,-3.89609e-14,-24729.8,-31.3634], Tmin=(1374,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 1/95 THERM. +C=C(C)O +""", +) + +entry( + index = 182, + label = "C4H4O", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 O u0 p2 c0 {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.847469,0.0131774,5.99736e-05,-9.71563e-08,4.22734e-11,-5367.85,21.4945], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.38935,0.0140291,-5.07755e-06,8.24137e-10,-4.9532e-14,-8682.42,-27.9163], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T03/97. +C1C=COC=1 +""", +) + +entry( + index = 183, + label = "C5H5", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.97555,0.0741371,-0.000111803,9.04629e-08,-2.81e-11,30176.9,36.7154], Tmin=(200,'K'), Tmax=(969.35,'K')), + NASAPolynomial(coeffs=[1.33676,0.0324794,-1.67588e-05,4.03514e-09,-3.70739e-13,30073.1,16.0316], Tmin=(969.35,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +TAK0505. +[CH]1C=CC=C1 +""", +) + +entry( + index = 184, + label = "AC5H9-A2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u1 p0 c0 {3,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.954048,0.0550153,-3.58308e-05,1.16444e-08,-1.49087e-12,11596,30.8477], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[15.002,0.0195965,-6.60206e-06,1.01536e-09,-5.85455e-14,5900.81,-55.4529], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(=C)CC +""", +) + +entry( + index = 185, + label = "AC5H9-C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.841373,0.0527157,-3.27335e-05,1.01974e-08,-1.26085e-12,10432.1,29.3317], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[13.7918,0.0209645,-7.13793e-06,1.10481e-09,-6.39628e-14,5095.56,-50.1391], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(C)[CH]C +""", +) + +entry( + index = 186, + label = "AC5H9-D", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.167398,0.0509877,-3.22616e-05,1.05912e-08,-1.43705e-12,18179.3,29.5711], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[13.5608,0.0207515,-7.06609e-06,1.09362e-09,-6.33083e-14,13189.7,-44.8719], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]CC(=C)C +""", +) + +entry( + index = 187, + label = "C5H11-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.817689,0.0492654,-2.13786e-05,1.85532e-09,7.06259e-13,3262.21,26.5876], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[14.7177,0.0241668,-8.18648e-06,1.26272e-09,-7.29268e-14,-2260.28,-50.6071], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C[CH]CCC +""", +) + +entry( + index = 188, + label = "IC3H5COCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,S} {9,D} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u1 p0 c0 {3,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.42098,0.0534337,-4.21904e-05,1.76938e-08,-3.06075e-12,691.083,19.9522], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[16.2815,0.0163493,-5.64821e-06,8.82756e-10,-5.14522e-14,-4286.51,-59.1076], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(=O)C(=C)C +""", +) + +entry( + index = 189, + label = "CH3CO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.37441,0.0249116,-1.74309e-05,6.248e-09,-9.09517e-13,-27233,18.1405], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[8.5406,0.00832951,-2.84722e-06,4.41927e-10,-2.56373e-14,-29729.1,-20.3884], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/14/95 THERM. +CC([O])=O +""", +) + +entry( + index = 190, + label = "CH3CO3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 O u1 p2 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.60373,0.027008,-2.08293e-05,8.50541e-09,-1.43846e-12,-23420.5,11.2015], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[11.2522,0.00833653,-2.89015e-06,4.52782e-10,-2.64354e-14,-26023.9,-29.637], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 3/ 0 THERM. +CC(=O)O[O] +""", +) + +entry( + index = 191, + label = "B13DE2MJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,D} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,D} {9,S} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.898037,0.0565174,-4.76108e-05,2.09672e-08,-3.73076e-12,25288.2,27.4967], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[14.8413,0.0152426,-5.1356e-06,7.89787e-10,-4.55353e-14,20266.2,-55.4475], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(=C)C=C +""", +) + +entry( + index = 192, + label = "CC3H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83279,-0.00521029,9.29583e-05,-1.22753e-07,4.99191e-11,5195.2,10.8306], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.21663,0.0165394,-5.90076e-06,9.48095e-10,-5.65662e-14,2959.37,-13.6041], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C1CC1 +""", +) + +entry( + index = 193, + label = "NC3H7CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67257,0.0371199,-2.06863e-05,5.48874e-09,-5.35864e-13,-8580.51,16.4849], Tmin=(200,'K'), Tmax=(1380,'K')), + NASAPolynomial(coeffs=[13.0026,0.0163105,-5.57643e-06,8.65671e-10,-5.02256e-14,-12552.3,-40.2609], Tmin=(1380,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/27/95 THERM. +CCC[C]=O +""", +) + +entry( + index = 194, + label = "OCH2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.12785,0.00667998,1.00125e-05,-1.06888e-08,2.76653e-12,-12821.7,-0.809763], Tmin=(200,'K'), Tmax=(1468,'K')), + NASAPolynomial(coeffs=[9.83473,0.00777896,-2.78175e-06,4.44912e-10,-2.6353e-14,-15074,-24.1645], Tmin=(1468,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[O]CC=O +""", +) + +entry( + index = 195, + label = "AC5H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.05354,0.061973,-4.24711e-05,1.55774e-08,-2.40104e-12,4236.34,33.1806], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[15.344,0.0238466,-8.11897e-06,1.25635e-09,-7.27147e-14,-1527.68,-55.0323], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(C)CC +""", +) + +entry( + index = 196, + label = "C5H11-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {3,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.098319,0.0558654,-3.28856e-05,9.58367e-09,-1.08641e-12,4820.66,28.6921], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[15.1918,0.0240339,-8.19718e-06,1.27003e-09,-7.35728e-14,-802.149,-53.6479], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]CCCC +""", +) + +entry( + index = 197, + label = "CC5H9-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.67891,0.0537496,-3.61117e-05,1.28563e-08,-1.92156e-12,18797.4,31.9298], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[13.8636,0.0206363,-7.05717e-06,1.0954e-09,-6.35382e-14,13610.4,-46.5612], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(C)C=C +""", +) + +entry( + index = 198, + label = "C4H71-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77146,0.0146544,3.70081e-05,-5.72714e-08,2.36641e-11,25801.5,9.11907], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.16689,0.019568,-6.95695e-06,1.11504e-09,-6.64079e-14,23753.7,-17.7041], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/04. +C=[C]CC +""", +) + +entry( + index = 199, + label = "IC5H12", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.38253,0.0653646,-4.34523e-05,1.52986e-08,-2.25249e-12,-20492.6,31.7293], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[15.9791,0.0257511,-8.75374e-06,1.35318e-09,-7.82643e-14,-26660.8,-61.9207], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)C +""", +) + +entry( + index = 200, + label = "B13DE2M", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.47217,0.0559413,-4.50459e-05,1.96181e-08,-3.5201e-12,7149.6,25.6277], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[14.0758,0.0182376,-6.20748e-06,9.60351e-10,-5.55742e-14,2400.34,-51.2988], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=CC(=C)C +""", +) + +entry( + index = 201, + label = "CC5H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.237044,0.0549326,-3.05922e-05,7.74914e-09,-6.05125e-13,2665.42,29.9488], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[14.7106,0.0240982,-8.145e-06,1.25429e-09,-7.23533e-14,-2910.57,-51.7363], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C[CH]C(C)C +""", +) + +entry( + index = 202, + label = "IC3H7CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.273021,0.0489696,-3.1277e-05,1.00053e-08,-1.27512e-12,-27605.5,28.3451], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[13.7502,0.0183127,-6.28573e-06,9.78251e-10,-5.68539e-14,-32693.7,-47.7271], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/22/96 THERM. +CC(C)C=O +""", +) + +entry( + index = 203, + label = "C4H8OOH2-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {3,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.51849,0.0566021,-4.19819e-05,1.62833e-08,-2.56699e-12,-6131.35,24.2066], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[17.1222,0.0183275,-6.00817e-06,9.06985e-10,-5.16189e-14,-11309.8,-58.8519], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +C[CH]C(C)OO +""", +) + +entry( + index = 204, + label = "C6H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u1 p0 c0 {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.466204,0.0413444,1.32413e-05,-5.72873e-08,2.89764e-11,4778.58,27.699], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.7222,0.0174689,-6.35505e-06,1.03492e-09,-6.23411e-14,287.275,-48.8182], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/02. +O=C1C=C[CH]C=C1 +""", +) + +entry( + index = 205, + label = "BC5H10", + molecule = +""" +1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.604883,0.0496635,-2.66571e-05,6.47312e-09,-4.84018e-13,-8063.12,22.3818], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[14.0426,0.0227915,-7.74903e-06,1.19815e-09,-6.93127e-14,-13216,-51.447], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC=C(C)C +""", +) + +entry( + index = 206, + label = "SC4H8OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {3,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.04565,0.0572423,-4.43109e-05,1.80945e-08,-3.02843e-12,-12871.8,34.8383], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[14.8422,0.0178436,-6.16709e-06,1.00443e-09,-6.10698e-14,-18171.5,-49.6977], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/ 9 THERM. +C[CH]C(C)O +""", +) + +entry( + index = 207, + label = "NEOC5H12", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.860482,0.0463444,2.26558e-06,-1.9174e-08,6.07292e-12,-22402.1,17.8236], Tmin=(200,'K'), Tmax=(1459,'K')), + NASAPolynomial(coeffs=[21.341,0.02325,-8.36388e-06,1.34307e-09,-7.97753e-14,-31805.6,-100.65], Tmin=(1459,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)(C)C +""", +) + +entry( + index = 208, + label = "C4H72-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.61389,-0.00906923,8.28486e-05,-9.61204e-08,3.59334e-11,24497.2,-5.90519], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.26612,0.0199858,-7.12031e-06,1.14276e-09,-6.81207e-14,23191.6,-10.9942], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/04. +C[C]=CC +""", +) + +entry( + index = 209, + label = "CH2CHCHCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.451553,0.043753,-3.37274e-05,1.31111e-08,-2.04732e-12,2149.43,24.0836], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[13.93,0.0113229,-3.87394e-06,6.02379e-10,-3.5012e-14,-2395.9,-47.9027], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C=CC=O + +deleted duplicate: +entry( + index = 233, + label = "CdCCJCdO", + molecule = +"" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u1 p0 c0 {1,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {4,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.483887,0.0423432,-3.05389e-05,1.11442e-08,-1.63864e-12,6286.35,30.086], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[12.2833,0.0126429,-4.31035e-06,6.68416e-10,-3.87694e-14,1868.19,-38.4808], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +Z&B. +Duplicate of species CH2CHCHCHO (i.e. same molecular structure according to RMG) +[CH2]C=CC=O +"", +) +""", +) + +entry( + index = 210, + label = "CH3CO3H", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.24136,0.0337964,-2.53887e-05,9.67584e-09,-1.49266e-12,-42467.8,17.0668], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[12.506,0.0094779,-3.30402e-06,5.19631e-10,-3.04234e-14,-45985.7,-37.9196], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/26/95 THERM. +CC(=O)OO +""", +) + +entry( + index = 211, + label = "IC4H6OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 O u0 p2 c0 {1,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.863371,0.0468711,-3.4358e-05,1.33031e-08,-2.13915e-12,-3149.48,22.9076], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[14.0311,0.0155318,-5.32755e-06,8.28786e-10,-4.81545e-14,-7693.78,-47.6555], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/19/95 THERM. +[CH2]C(=C)CO +""", +) + +entry( + index = 212, + label = "BC5H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.744237,0.0470592,-1.83107e-05,5.03911e-10,8.85777e-13,1304.31,25.9689], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[13.6183,0.0253159,-8.62827e-06,1.33623e-09,-7.73862e-14,-4030.59,-46.1785], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC[C](C)C +""", +) + +entry( + index = 213, + label = "C6H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {12,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.69565,0.0522713,-7.20241e-06,-3.58596e-08,2.04491e-11,-13284.1,32.5422], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.9121,0.0183781,-6.19831e-06,9.19832e-10,-4.92096e-14,-18375.2,-55.9241], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 4/84. +OC1C=CC=CC=1 +""", +) + +entry( + index = 214, + label = "CH3CHCHCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.72685,0.0438069,-3.21168e-05,1.23414e-08,-1.96194e-12,-15964.9,22.2277], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[13.2324,0.0141733,-4.87794e-06,7.60568e-10,-4.42614e-14,-20286.8,-44.8217], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC=CC=O + +deleted duplicate: +entry( + index = 347, + label = "SC3H5CHO", + molecule = +"" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {10,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.435795,0.0448719,-3.36583e-05,1.33067e-08,-2.17839e-12,-16039.5,23.7597], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[13.1696,0.0142484,-4.90844e-06,7.65789e-10,-4.45835e-14,-20403.3,-44.3673], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +11/15/95 THER. +Duplicate of species CH3CHCHCHO (i.e. same molecular structure according to RMG) +CC=CC=O +"", +) +""", +) + +entry( + index = 215, + label = "NC5H12", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.299552,0.0594963,-3.41764e-05,9.47896e-09,-9.73675e-13,-19896,27.5742], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[15.8289,0.0259345,-8.83016e-06,1.36655e-09,-7.91029e-14,-25939.7,-60.5558], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14 +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! +C5 SPECIES BEGIN ! +! +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!. +CCCCC +""", +) + +entry( + index = 216, + label = "CC5H10", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.964397,0.0568483,-3.66324e-05,1.23009e-08,-1.71393e-12,-5935.02,30.2998], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[14.4243,0.0226455,-7.73646e-06,1.2e-09,-6.95711e-14,-11498.1,-53.0391], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC(C)C +""", +) + +entry( + index = 217, + label = "CH3CHCHCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.78215,0.0399252,-3.27534e-05,1.45473e-08,-2.65454e-12,1478.88,16.7434], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[12.1043,0.0128211,-4.36705e-06,6.7595e-10,-3.91295e-14,-1865.45,-37.7299], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +12/ 6/13 THERM. +CC=C[C]=O + +deleted duplicate: +entry( + index = 300, + label = "SC3H5CO", + molecule = +"" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u1 p0 c0 {3,S} {10,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74191,0.039723,-3.20062e-05,1.38228e-08,-2.46272e-12,-664.428,17.0762], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[12.5515,0.0122522,-4.22382e-06,6.59185e-10,-3.83819e-14,-4253.5,-40.2864], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +11/15/95 THERM. +Duplicate of species CH3CHCHCO (i.e. same molecular structure according to RMG) +CC=C[C]=O +"", +) +""", +) + +entry( + index = 218, + label = "CC5H9-B", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.691502,0.0509805,-2.96448e-05,8.28273e-09,-8.57575e-13,10747.8,27.6712], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[13.525,0.0214364,-7.35304e-06,1.14369e-09,-6.64364e-14,5413.82,-50.0302], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C[C](C)C + +deleted duplicate: +entry( + index = 691, + label = "B1E3M3J", + molecule = +"" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.865993,0.051727,-3.02467e-05,8.32888e-09,-8.26877e-13,10782,29.2843], Tmin=(200,'K'), Tmax=(1383,'K')), + NASAPolynomial(coeffs=[14.265,0.0205588,-7.09204e-06,1.10752e-09,-6.45223e-14,5079.88,-53.5113], Tmin=(1383,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +11/29/12 THERM. +Duplicate of species CC5H9-B (i.e. same molecular structure according to RMG) +C=C[C](C)C +"", +) +""", +) + +entry( + index = 219, + label = "DC5H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.05354,0.061973,-4.24711e-05,1.55774e-08,-2.40104e-12,4236.34,32.4911], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[15.344,0.0238466,-8.11897e-06,1.25635e-09,-7.27147e-14,-1527.68,-55.7218], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]CC(C)C +""", +) + +entry( + index = 220, + label = "C5H11-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {2,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.817689,0.0492654,-2.13786e-05,1.85532e-09,7.06259e-13,3262.21,25.8981], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[14.7177,0.0241668,-8.18648e-06,1.26272e-09,-7.29268e-14,-2260.28,-51.2966], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC[CH]CC +""", +) + +entry( + index = 221, + label = "TC3H6CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87053,0.041487,-2.66816e-05,9.01532e-09,-1.27871e-12,-8977.31,16.6174], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[13.1013,0.0166392,-5.68458e-06,8.81808e-10,-5.1129e-14,-13063.9,-44.2706], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/22/96 THERM. +C[C](C)C=O +""", +) + +entry( + index = 222, + label = "IC4H9O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80297,0.0156874,6.81105e-05,-9.83347e-08,3.95262e-11,-10083.2,9.78963], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.631,0.0247982,-9.01551e-06,1.46715e-09,-8.83215e-14,-13785.5,-38.1956], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A08/04. +CC(C)C[O] +""", +) + +entry( + index = 223, + label = "NEOC5H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[9.68072,0.00707718,4.53302e-05,-3.61952e-08,8.06654e-12,1051.17,-19.4358], Tmin=(200,'K'), Tmax=(1375,'K')), + NASAPolynomial(coeffs=[11.7983,0.035958,-1.44109e-05,2.46308e-09,-1.52118e-13,-3861.01,-44.1297], Tmin=(1375,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(C)(C)C +""", +) + +entry( + index = 224, + label = "IC4H9O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.7722,0.0534033,-3.31042e-05,9.24466e-09,-8.01707e-13,-11776.9,20.9581], Tmin=(200,'K'), Tmax=(1432,'K')), + NASAPolynomial(coeffs=[17.8794,0.0182475,-6.01252e-06,9.11107e-10,-5.20019e-14,-17457,-66.1553], Tmin=(1432,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)CO[O] +""", +) + +entry( + index = 225, + label = "C6H5OO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {3,D} {5,S} {11,S} +7 O u0 p2 c0 {1,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.99165,0.0703857,-6.34401e-05,2.91549e-08,-5.30707e-12,14132,42.0143], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[16.7078,0.0162326,-5.4797e-06,8.4351e-10,-4.86562e-14,8142.43,-60.8347], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +3/26/ 9 THERM. +[O]OC1C=CC=CC=1 +""", +) + +entry( + index = 226, + label = "IC4H9O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.547969,0.0657429,-4.70123e-05,1.65991e-08,-2.27331e-12,-28218,31.2961], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[19.1652,0.0193679,-6.41984e-06,9.76948e-10,-5.593e-14,-34879.1,-74.2064], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)COO +""", +) + +entry( + index = 227, + label = "NC3H7CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.30068,0.00500213,8.1222e-05,-1.07816e-07,4.25781e-11,-27119.8,4.93593], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.2351,0.0232201,-8.46144e-06,1.3759e-09,-8.27046e-14,-30034.6,-28.2583], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/09. +CCCC=O +""", +) + +entry( + index = 228, + label = "AC3H4COCH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {2,S} {9,D} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.948806,0.0517869,-3.74868e-05,1.40295e-08,-2.14699e-12,-3105.54,22.6479], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[16.0406,0.0162939,-5.49275e-06,8.45442e-10,-4.87866e-14,-8309.73,-58.3003], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(=C)C(C)=O +""", +) + +entry( + index = 229, + label = "IC4H7OOH", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.131852,0.0619561,-4.99344e-05,2.09628e-08,-3.59718e-12,-12140,29.3906], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[18.2897,0.0167816,-5.80668e-06,9.08949e-10,-5.30513e-14,-18204.7,-67.2111], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/15/15. +C=C(C)COO +""", +) + +entry( + index = 230, + label = "C2CYCOOC-I1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.04718,0.0726608,-6.8296e-05,3.27506e-08,-6.23802e-12,-371.476,19.2056], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[18.9745,0.0150114,-5.30728e-06,8.42455e-10,-4.96393e-14,-6931.11,-90.8581], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/14. +[CH2]C1(C)COO1 +""", +) + +entry( + index = 231, + label = "NEOC5KETOX", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 O u1 p2 c0 {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76959,0.0484037,-2.22216e-05,2.98251e-09,2.98065e-13,-25299.4,12.7919], Tmin=(200,'K'), Tmax=(1677,'K')), + NASAPolynomial(coeffs=[16.2834,0.0247668,-8.89982e-06,1.43325e-09,-8.54233e-14,-29910,-56.0198], Tmin=(1677,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)(C=O)C[O] +""", +) + +entry( + index = 232, + label = "IC3H7CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.503453,0.0441608,-2.82139e-05,8.93549e-09,-1.11327e-12,-9077.55,26.1991], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[13.3306,0.0161874,-5.56711e-06,8.67576e-10,-5.04697e-14,-13730.7,-43.3959], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/22/96 THERM. +CC(C)[C]=O +""", +) + +entry( + index = 234, + label = "C#CCdCCJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.616144,0.0506467,-4.48562e-05,2.02459e-08,-3.64542e-12,47153.2,27.1623], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[14.1231,0.0114233,-3.95851e-06,6.20129e-10,-3.62098e-14,42515.8,-50.2943], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +GLAR. +C#CC=C[CH2] +""", +) + +entry( + index = 235, + label = "C3H6O1-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.15284,-0.0186402,0.000129981,-1.5863e-07,6.20669e-11,-11324.4,4.73561], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.80717,0.0188825,-6.79082e-06,1.09714e-09,-6.57155e-14,-13654.8,-13.5382], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A11/04. +C1COC1 +""", +) + +entry( + index = 236, + label = "SC3H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.72871,0.0441016,-4.72014e-05,2.52074e-08,-5.13376e-12,2227.21,14.3928], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[12.0968,0.00943977,-3.10774e-06,4.69609e-10,-2.67166e-14,-385.855,-37.6796], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +3/28/13. +[CH2]C(=C)O +""", +) + +entry( + index = 237, + label = "CH2(S)", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +IU6/03. +[CH2] +""", +) + +entry( + index = 238, + label = "HOCH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11183,0.00753851,3.77337e-06,-5.38746e-09,1.45616e-12,-22802.3,7.46807], Tmin=(200,'K'), Tmax=(1452,'K')), + NASAPolynomial(coeffs=[6.39522,0.00743673,-2.50422e-06,3.8488e-10,-2.21779e-14,-24110.9,-6.63866], Tmin=(1452,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/16/99 THERM. +[O]CO +""", +) + +entry( + index = 239, + label = "C4H6-2", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.97152,0.0276791,-1.13397e-05,1.02971e-09,2.75291e-13,15728.4,14.2147], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[9.60306,0.0148972,-5.16751e-06,8.09757e-10,-4.72818e-14,12483.1,-28.713], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 8/83. +CC#CC +""", +) + +entry( + index = 240, + label = "H15DE2M-T", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.388856,0.0670216,-4.29671e-05,1.4249e-08,-1.96106e-12,30362.7,29.5444], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[19.0145,0.0261932,-9.01184e-06,1.40456e-09,-8.17075e-14,23555.1,-71.5569], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=[C]CCC(=C)C +""", +) + +entry( + index = 241, + label = "CH3COCH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 O u1 p2 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.8596,0.0178955,7.41506e-07,-5.40033e-09,1.47393e-12,-19071.5,2.70988], Tmin=(200,'K'), Tmax=(2002,'K')), + NASAPolynomial(coeffs=[9.84062,0.0159181,-5.85165e-06,9.5616e-10,-5.75477e-14,-21121.5,-21.2331], Tmin=(2002,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/ 8/13 THERM. +CC(=O)C[O] +""", +) + +entry( + index = 242, + label = "CH2CCH2OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 O u0 p2 c0 {1,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.88423,0.0242428,-1.14152e-05,1.71775e-09,1.42177e-13,11793.6,15.2102], Tmin=(200,'K'), Tmax=(1372,'K')), + NASAPolynomial(coeffs=[9.70702,0.0113973,-3.77994e-06,5.75209e-10,-3.29229e-14,9132.13,-22.5013], Tmin=(1372,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/95 THERM. +C=[C]CO +""", +) + +entry( + index = 243, + label = "C5H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 O u0 p2 c0 {1,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.26822,0.0662447,-5.68494e-05,2.46859e-08,-4.26821e-12,-5755.81,44.7963], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[15.3433,0.0150754,-5.13554e-06,7.95808e-10,-4.61312e-14,-11964.5,-58.5204], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/ 2/91 THE.M. +OC1C=CC=C1 +""", +) + +entry( + index = 244, + label = "C3H6O1-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42807,0.00625177,6.13196e-05,-8.60387e-08,3.51371e-11,-12844.7,10.4245], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.01491,0.017392,-6.26028e-06,1.01188e-09,-6.06239e-14,-15198.1,-18.828], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A01/05. +CC1CO1 +""", +) + +entry( + index = 245, + label = "C5H6-L", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58448,0.032446,-1.70151e-05,4.22716e-09,-4.18453e-13,27651.5,9.60644], Tmin=(200,'K'), Tmax=(1372,'K')), + NASAPolynomial(coeffs=[12.9601,0.0148954,-5.23623e-06,8.27916e-10,-4.86465e-14,23818.1,-42.5312], Tmin=(1372,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/ 5/ 9 THERM. +C#CC=CC +""", +) + +entry( + index = 246, + label = "C4H6O23", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 O u0 p2 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67053,0.00492586,8.86967e-05,-1.26219e-07,5.23991e-11,-10278.8,14.5722], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.60658,0.020831,-8.42229e-06,1.56718e-09,-1.09391e-13,-13239.3,-23.2465], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 3/97. +C1=COCC1 +""", +) + +entry( + index = 247, + label = "C6H5OOH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {3,D} {5,S} {12,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.03106,0.0796102,-7.21655e-05,3.27611e-08,-5.85584e-12,-3109.73,45.4325], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[19.2317,0.0163155,-5.53449e-06,8.5506e-10,-4.94584e-14,-10197.1,-76.1674], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +3/26/ 9 THERM. +OOC1C=CC=CC=1 +""", +) + +entry( + index = 248, + label = "H15DE25DM-AO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {13,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {2,S} {4,S} {8,D} +7 C u0 p0 c0 {5,D} {19,S} {20,S} +8 C u0 p0 c0 {6,D} {21,S} {22,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u1 p2 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03692,0.075064,-4.1778e-05,1.07916e-08,-9.97734e-13,6116.5,20.4746], Tmin=(200,'K'), Tmax=(1378,'K')), + NASAPolynomial(coeffs=[25.0986,0.0315086,-1.10077e-05,1.73332e-09,-1.01557e-13,-2494.65,-101.098], Tmin=(1378,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)CCC(=C)C[O] +""", +) + +entry( + index = 249, + label = "CC5H11O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.768209,0.0737734,-5.75365e-05,2.37896e-08,-4.02044e-12,-16094.6,25.4692], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[20.4382,0.0237428,-7.98714e-06,1.22601e-09,-7.05616e-14,-22502.4,-78.6954], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C(C)O[O] +""", +) + +entry( + index = 250, + label = "C5H11O2-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.95945,0.0673013,-4.74262e-05,1.76453e-08,-2.71599e-12,-15510.2,21.5326], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[20.1379,0.0243049,-8.24745e-06,1.27345e-09,-7.35954e-14,-21777.8,-75.9194], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC(C)O[O] +""", +) + +entry( + index = 251, + label = "TC4H9O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.77057,0.0268033,4.12718e-05,-7.22055e-08,3.02642e-11,-12707.9,12.1533], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.7372,0.0233707,-8.50517e-06,1.3852e-09,-8.34398e-14,-16694,-45.3156], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T08/04. +CC(C)(C)[O] +""", +) + +entry( + index = 252, + label = "IC4H6OOH-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.06669,0.039495,-2.52722e-05,7.84486e-09,-8.98877e-13,2874.48,-0.378377], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[17.3601,0.0142046,-4.65348e-06,7.0221e-10,-3.99553e-14,-1075.09,-61.2822], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +[CH2]C(=C)COO +""", +) + +entry( + index = 253, + label = "C3H6OH2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0967,0.0380728,-2.75022e-05,1.07477e-08,-1.74896e-12,-14076.4,22.2476], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[11.2222,0.0136444,-4.51407e-06,7.10523e-10,-4.2269e-14,-17535,-31.8912], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 9/ 4 THERM. +[CH2]C(C)O +""", +) + +entry( + index = 254, + label = "C5H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 C u1 p0 c0 {1,S} {4,S} {7,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {3,S} {4,D} {9,S} +6 O u0 p2 c0 {1,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.28398,0.0490299,-1.35844e-05,-2.92984e-08,1.90821e-11,6373.65,30.8074], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.3741,0.0151996,-5.45685e-06,8.80945e-10,-5.27493e-14,2203.58,-45.9569], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 8/99. +OC1[CH]C=CC=1 +""", +) + +entry( + index = 255, + label = "C5H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.83113,0.0567277,-4.44757e-05,1.74924e-08,-2.76005e-12,20499.2,36.9634], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[14.8323,0.0140483,-4.92302e-06,7.77041e-10,-4.56104e-14,14552.4,-57.3228], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/16/90 THERM. +[O]C1C=CC=C1 +""", +) + +entry( + index = 256, + label = "C2H3CHOCH2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.59388,0.0579063,-4.97163e-05,2.15819e-08,-3.69199e-12,858.853,42.8475], Tmin=(200,'K'), Tmax=(1431,'K')), + NASAPolynomial(coeffs=[12.6763,0.014082,-4.63474e-06,7.01091e-10,-3.99438e-14,-4080.65,-42.2516], Tmin=(1431,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +O=CC1CC1 +""", +) + +entry( + index = 257, + label = "TC4H9O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.63892,0.0544717,-3.75505e-05,1.40479e-08,-2.27969e-12,-14759.9,14.0326], Tmin=(200,'K'), Tmax=(1380,'K')), + NASAPolynomial(coeffs=[18.0863,0.0199283,-6.98287e-06,1.10172e-09,-6.46381e-14,-20442.1,-69.7533], Tmin=(1380,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)(C)O[O] +""", +) + +entry( + index = 258, + label = "CJdCCdCCdO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u1 p0 c0 {3,D} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 O u0 p2 c0 {4,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.506629,0.0604672,-5.97397e-05,2.96804e-08,-5.7624e-12,24276.6,28.2994], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[16.2361,0.0118297,-4.11454e-06,6.46027e-10,-3.77768e-14,19350,-58.3499], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/ 5/ 9 THERM. +[CH]=CC=CC=O +""", +) + +entry( + index = 259, + label = "TC4H9O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.445574,0.0666154,-5.20932e-05,2.22302e-08,-4.0019e-12,-31226.1,23.7278], Tmin=(200,'K'), Tmax=(1382,'K')), + NASAPolynomial(coeffs=[19.0927,0.0212698,-7.46253e-06,1.17841e-09,-6.91795e-14,-37727.8,-76.1321], Tmin=(1382,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)(C)OO +""", +) + +entry( + index = 260, + label = "C3H6OOH1-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83631,0.038823,-2.47944e-05,7.85645e-09,-9.58634e-13,-1260.03,17.255], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[13.8089,0.0143846,-4.74441e-06,7.19308e-10,-4.10654e-14,-5143.53,-42.0211], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +C[CH]COO +""", +) + +entry( + index = 261, + label = "CdCCdCCJdO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u1 p0 c0 {3,S} {11,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.218492,0.05921,-5.89241e-05,2.97412e-08,-5.85245e-12,12060.1,25.5969], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[15.3178,0.0127353,-4.35883e-06,6.76913e-10,-3.92771e-14,7605.83,-54.36], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/ 5/ 9 THERM. +C=CC=C[C]=O +""", +) + +entry( + index = 262, + label = "NEOC5KEJOL", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {15,D} +6 O u0 p2 c0 {2,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.30299,0.0584133,-3.81961e-05,1.24622e-08,-1.59437e-12,-32897.7,25.9155], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[17.8858,0.0212423,-7.21948e-06,1.11609e-09,-6.45626e-14,-38768.1,-63.6234], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)([C]=O)CO +""", +) + +entry( + index = 263, + label = "C3KET21", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.874353,0.0612501,-5.51475e-05,2.48491e-08,-4.42613e-12,-35806.1,35.9306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[17.5768,0.0120312,-4.11634e-06,6.40149e-10,-3.72128e-14,-41550.2,-60.9097], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/14/13 THERM. +CC(=O)COO +""", +) + +entry( + index = 264, + label = "CH2CHOOHCOCH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,D} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.55205,0.0608201,-5.04704e-05,2.16348e-08,-3.75674e-12,-18956.4,27.1012], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[19.3158,0.0156593,-5.45396e-06,8.5716e-10,-5.01583e-14,-24775.2,-67.0297], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/27/95. +[CH2]C(OO)C(C)=O +""", +) + +entry( + index = 265, + label = "C5H4O", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,D} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 O u0 p2 c0 {1,D} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.264576,0.0334874,1.67738e-06,-2.96207e-08,1.54431e-11,5111.59,23.541], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.0807,0.0161143,-5.83315e-06,9.46759e-10,-5.68972e-14,1943.65,-29.4522], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 8/99. +O=C1C=CC=C1 +""", +) + +entry( + index = 266, + label = "CC5H11O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.611304,0.0660484,-4.65814e-05,1.7041e-08,-2.53051e-12,-14711.7,24.0792], Tmin=(200,'K'), Tmax=(1409,'K')), + NASAPolynomial(coeffs=[18.6565,0.0231562,-7.79089e-06,1.19609e-09,-6.88497e-14,-20851.4,-72.4816], Tmin=(1409,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C(C)[O] +""", +) + +entry( + index = 267, + label = "C5H11O-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.80798,0.0595687,-3.62937e-05,1.05786e-08,-1.11087e-12,-14129.5,20.1085], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[18.5178,0.023356,-7.87897e-06,1.21191e-09,-6.98573e-14,-20148.9,-70.5224], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC(C)[O] +""", +) + +entry( + index = 268, + label = "C3H6OOH2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.38466,0.0442929,-3.50977e-05,1.53695e-08,-2.81168e-12,-1809.8,16.9923], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[13.6645,0.015433,-5.29286e-06,8.23001e-10,-4.77931e-14,-5582.96,-42.8758], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]C(C)OO +""", +) + +entry( + index = 269, + label = "AC5H9O-C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.04951,0.0536585,-3.35087e-05,1.06174e-08,-1.39224e-12,-385.113,19.1077], Tmin=(200,'K'), Tmax=(1382,'K')), + NASAPolynomial(coeffs=[17.679,0.0205915,-7.18764e-06,1.13116e-09,-6.62505e-14,-6251.47,-66.2132], Tmin=(1382,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(C)C(C)[O] +""", +) + +entry( + index = 270, + label = "C5H10OOH2-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {1,S} {2,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03845,0.0635523,-4.29455e-05,1.50666e-08,-2.16139e-12,-9066.91,18.1118], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[20.36,0.0236444,-8.00997e-06,1.23544e-09,-7.13457e-14,-15126.4,-75.0913], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC[CH]C(C)OO +""", +) + +entry( + index = 271, + label = "C5H10OOH2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.97483,0.0685027,-4.88793e-05,1.80505e-08,-2.71516e-12,-7589.36,23.171], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[21.1684,0.0230996,-7.85422e-06,1.21454e-09,-7.02697e-14,-14165.3,-79.6524], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(CCC)OO +""", +) + +entry( + index = 272, + label = "C3H6OOH1-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74271,0.0453734,-3.5758e-05,1.4854e-08,-2.49982e-12,232.581,22.0973], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[13.9131,0.0140218,-4.55921e-06,6.84182e-10,-3.87696e-14,-3656.51,-42.1533], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]CCOO +""", +) + +entry( + index = 273, + label = "C3H6CHO-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.95068,0.0334223,-1.45357e-05,1.67282e-09,2.62012e-13,-3790.34,17.4324], Tmin=(200,'K'), Tmax=(1682,'K')), + NASAPolynomial(coeffs=[11.1943,0.0181807,-6.35917e-06,1.00727e-09,-5.93944e-14,-6868.26,-28.0299], Tmin=(1682,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +11/15/95 THERM. +C[CH]CC=O +""", +) + +entry( + index = 274, + label = "CC5H11O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0428477,0.0795135,-6.24989e-05,2.59694e-08,-4.40243e-12,-32787.3,28.3343], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[21.3766,0.0251046,-8.46451e-06,1.30131e-09,-7.49768e-14,-39720.8,-84.5865], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C(C)OO +""", +) + +entry( + index = 275, + label = "CC5H10OOH-B", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.01391,0.0589582,-3.74602e-05,1.23076e-08,-1.64804e-12,-11360.9,13.1498], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[19.61,0.0241017,-8.12789e-06,1.24969e-09,-7.2007e-14,-16940.6,-71.1778], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[C](C)C(C)OO +""", +) + +entry( + index = 276, + label = "C2H3OOH", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.35644,0.0337002,-2.75989e-05,1.14223e-08,-1.89489e-12,-5499.97,19.8354], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[11.575,0.00809909,-2.81809e-06,4.42698e-10,-2.58998e-14,-8848.53,-34.3859], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/18/ 8 THERM. +C=COO +""", +) + +entry( + index = 277, + label = "CC5H10OOH-D", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.96281,0.0745146,-5.94943e-05,2.50597e-08,-4.29318e-12,-8203.91,26.239], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[20.9662,0.0229667,-7.74034e-06,1.18963e-09,-6.85282e-14,-14648.7,-79.4458], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(OO)C(C)C +""", +) + +entry( + index = 278, + label = "C2H3COCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.245579,0.0426432,-2.91127e-05,1.03478e-08,-1.53551e-12,-17030.5,26.4431], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[12.5572,0.0149673,-5.20015e-06,8.15864e-10,-4.76824e-14,-21462.3,-40.1434], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/19/95 THERM. +C=CC(C)=O +""", +) + +entry( + index = 279, + label = "AC4H7OOH", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.33471,0.0527831,-3.58861e-05,1.32495e-08,-2.06619e-12,-8878.92,24.3857], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[14.7661,0.0212235,-7.09403e-06,1.08424e-09,-6.22146e-14,-13561.7,-47.7449], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/17/13 THERM. +C=CCOOC +""", +) + +entry( + index = 280, + label = "TC3H6OHCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.210034,0.0563086,-3.95159e-05,1.3778e-08,-1.89069e-12,-48040.3,26.7836], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[17.0789,0.0174006,-5.93008e-06,9.18861e-10,-5.32512e-14,-53873,-63.8639], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 1/95 THERM. +CC(C)(O)C=O + +deleted duplicate: +entry( + index = 468, + label = "IC3H6OHCHO", + molecule = +"" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.84081,0.0529601,-3.94262e-05,1.59063e-08,-2.69565e-12,-50143.7,17.5483], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[16.0254,0.0185402,-6.36974e-06,9.91733e-10,-5.76473e-14,-55019.9,-58.3075], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +Duplicate of species TC3H6OHCHO (i.e. same molecular structure according to RMG) +CC(C)(O)C=O +"", +) +""", +) + +entry( + index = 281, + label = "C-C6H4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.09913,0.0540306,-4.0839e-05,1.07388e-08,9.80785e-13,52205.7,37.4152], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.8492,0.00788079,1.82438e-06,-2.11692e-09,3.746e-13,47446.3,-50.405], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +C1#CC=CC=C1 +""", +) + +entry( + index = 282, + label = "C4H8OOH1-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {2,S} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.11089,0.0440708,-2.05662e-05,2.16288e-09,6.28148e-13,-4210.16,13.1341], Tmin=(200,'K'), Tmax=(1543,'K')), + NASAPolynomial(coeffs=[17.9391,0.0182089,-6.09336e-06,9.33344e-10,-5.36803e-14,-9548.18,-63.2377], Tmin=(1543,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/23/12. +CC[CH]COO +""", +) + +entry( + index = 283, + label = "IC3H5O2HCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.05985,0.0582332,-4.37672e-05,1.6325e-08,-2.43462e-12,-16349.6,21.3688], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[20.6289,0.0148626,-5.25305e-06,8.33773e-10,-4.91277e-14,-22758.9,-78.2963], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/2/95 THERM. +[CH2]C(C)(C=O)OO +""", +) + +entry( + index = 284, + label = "C5H11O2H-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.06841,0.0736472,-5.31234e-05,2.02381e-08,-3.18672e-12,-32174.7,25.1902], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[21.1348,0.0256494,-8.7265e-06,1.34983e-09,-7.81087e-14,-39041.6,-82.1964], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC(C)OO +""", +) + +entry( + index = 285, + label = "AC5H9O-A2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u1 p2 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.66263,0.0389775,-1.12816e-05,-2.66551e-09,1.40115e-12,1470.87,8.21346], Tmin=(200,'K'), Tmax=(1364,'K')), + NASAPolynomial(coeffs=[16.7517,0.0216464,-7.6127e-06,1.20404e-09,-7.07633e-14,-3958.48,-60.8202], Tmin=(1364,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(CC)C[O] +""", +) + +entry( + index = 286, + label = "DC5H11O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {9,S} {16,S} {17,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.612135,0.0637939,-4.13545e-05,1.33883e-08,-1.70347e-12,-12622.9,25.4961], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[18.6714,0.0235578,-8.02035e-06,1.24133e-09,-7.18637e-14,-19053.1,-72.1225], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)CC[O] +""", +) + +entry( + index = 287, + label = "C5H11O-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.80798,0.0595687,-3.62937e-05,1.05786e-08,-1.11087e-12,-14129.5,18.7296], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[18.5178,0.023356,-7.87897e-06,1.21191e-09,-6.98573e-14,-20148.9,-71.9014], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC([O])CC +""", +) + +entry( + index = 289, + label = "IC4H8O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.02574,0.0751341,-6.88669e-05,3.12223e-08,-5.60129e-12,-30748.1,29.6284], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[14.0434,0.0205734,-9.09519e-06,1.73417e-09,-1.14909e-13,-36227.5,-69.001], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC1(C)CO1 +""", +) + +entry( + index = 290, + label = "CCY(C2O)CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.97381,0.0675615,-5.79902e-05,2.55213e-08,-4.49992e-12,-9936.07,42.5128], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[16.4353,0.0165843,-5.71791e-06,8.92587e-10,-5.19865e-14,-16093.8,-59.6946], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC1(C[O])CO1 +""", +) + +entry( + index = 291, + label = "C2H4O2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75788,0.0288272,-2.08302e-05,8.47401e-09,-1.48618e-12,3001.54,15.9922], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[10.0591,0.0113379,-3.89403e-06,6.06091e-10,-3.52212e-14,424.049,-23.2087], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]COO +""", +) + +entry( + index = 292, + label = "CH3CHCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u1 p2 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.72811,0.0380354,-1.96782e-05,5.09555e-09,-7.28789e-13,-3511.23,40.4497], Tmin=(200,'K'), Tmax=(1253,'K')), + NASAPolynomial(coeffs=[8.27772,0.0195687,-8.47575e-06,1.5325e-09,-9.86442e-14,-8344.56,-21.7652], Tmin=(1253,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/10/ 4 THERM. +CC=C[O] +""", +) + +entry( + index = 293, + label = "C2H4OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.11985,0.0319514,-1.67509e-05,3.25915e-09,-4.96819e-14,-17623.9,14.2845], Tmin=(200,'K'), Tmax=(1684,'K')), + NASAPolynomial(coeffs=[12.2682,0.0137337,-5.06733e-06,8.30266e-10,-5.00728e-14,-20912.6,-35.6985], Tmin=(1684,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC([O])C=O +""", +) + +entry( + index = 294, + label = "CC5H9O-B", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75615,0.0520514,-3.10967e-05,8.25895e-09,-6.59917e-13,-1351.63,14.099], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[18.6974,0.0184543,-6.18683e-06,9.48851e-10,-5.46204e-14,-7158.98,-72.654], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC(C)(C)[O] + +deleted duplicate: +entry( + index = 465, + label = "B1E3M3OJ", + molecule = +"" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.75615,0.0520514,-3.10967e-05,8.25895e-09,-6.59917e-13,-1351.63,14.099], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[18.6974,0.0184543,-6.18683e-06,9.48851e-10,-5.46204e-14,-7158.98,-72.654], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +Duplicate of species CC5H9O-B (i.e. same molecular structure according to RMG) +C=CC(C)(C)[O] +"", +) +""", +) + +entry( + index = 295, + label = "C3H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.15012,0.0128538,4.28438e-05,-6.67819e-08,2.80408e-11,-16641.4,13.5066], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.72477,0.0163943,-5.90853e-06,9.53262e-10,-5.70318e-14,-19049.7,-19.7199], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T06/10. +C=CCO +""", +) + +entry( + index = 296, + label = "CH3COCH2CH2CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u1 p2 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.40785,0.0434772,-1.40285e-05,-3.0231e-09,1.86769e-12,-26026.5,12.8766], Tmin=(200,'K'), Tmax=(1433,'K')), + NASAPolynomial(coeffs=[18.1304,0.0213611,-7.24506e-06,1.11897e-09,-6.47006e-14,-31668.3,-64.1505], Tmin=(1433,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +14. +CC(=O)CCC[O] +""", +) + +entry( + index = 297, + label = "OCH2O2H", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {7,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.446349,0.036305,-3.26131e-05,1.37051e-08,-2.20873e-12,-14197.3,27.296], Tmin=(200,'K'), Tmax=(1418,'K')), + NASAPolynomial(coeffs=[12.9622,0.00421949,-1.54275e-06,2.50413e-10,-1.49856e-14,-18132.6,-38.7016], Tmin=(1418,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/21/14 THERM +UPDATED 0722. +[O]COO +""", +) + +entry( + index = 298, + label = "IQC4H8OTQ-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {18,S} +9 O u1 p2 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.9022,0.0626952,-4.17352e-05,1.35422e-08,-1.7117e-12,-33962,7.8929], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[25.3249,0.0200635,-7.0125e-06,1.10475e-09,-6.47562e-14,-40961.1,-97.3593], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC([O])(COO)COO +""", +) + +entry( + index = 299, + label = "BC5H10OOH-C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.70518,0.0700032,-5.03008e-05,1.86408e-08,-2.82557e-12,-10337.2,22.7932], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[22.1638,0.0222105,-7.54936e-06,1.16803e-09,-6.76321e-14,-17431.5,-87.0671], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[CH]C(C)(C)OO +""", +) + +entry( + index = 301, + label = "HOCdCCJdO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 O u0 p2 c0 {1,S} {8,S} +4 C u1 p0 c0 {2,S} {7,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {4,D} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.60727,0.0496011,-5.32301e-05,2.68393e-08,-5.13095e-12,-15881.5,19.4817], Tmin=(200,'K'), Tmax=(1414,'K')), + NASAPolynomial(coeffs=[15.2721,0.00502586,-1.68409e-06,2.58391e-10,-1.48849e-14,-19850.7,-55.4642], Tmin=(1414,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/26/ 9 WKM. +O=[C]C=CO +""", +) + +entry( + index = 302, + label = "C6H3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,D} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,D} {6,D} +5 C u0 p0 c0 {3,T} {9,S} +6 C u1 p0 c0 {4,D} {8,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.17906,0.0555474,-7.30762e-05,5.20767e-08,-1.5047e-11,85647.3,19.1792], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.81883,0.0279334,-1.78254e-05,5.37025e-09,-6.17076e-13,85188.2,-0.921478], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +[CH]=C=C=CC#C +""", +) + +entry( + index = 303, + label = "HOCdCCdO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 O u0 p2 c0 {3,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.01837,0.062654,-6.73359e-05,3.3943e-08,-6.48918e-12,-33136.8,31.8163], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[16.6505,0.00611745,-2.09081e-06,3.24986e-10,-1.88875e-14,-38218,-63.6795], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/26/ 9 WKM. +O=CC=CO +""", +) + +entry( + index = 304, + label = "TC3H6O2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +14 O u1 p2 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17883,0.0541596,-3.83436e-05,1.38308e-08,-2.0419e-12,-22739.4,20.0751], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[18.5534,0.0168774,-5.90753e-06,9.31518e-10,-5.46345e-14,-28544.7,-68.2487], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 2/95 THERM. +CC(C)(C=O)O[O] +""", +) + +entry( + index = 305, + label = "CCYCCOOC-T1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.29768,0.0665082,-4.67054e-05,1.5103e-08,-1.74322e-12,3979.36,51.6412], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[16.827,0.0164472,-5.63767e-06,8.78002e-10,-5.1096e-14,-3657.11,-67.4097], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +THERM. +C[C]1COOC1 +""", +) + +entry( + index = 306, + label = "IC4H8O2H-T", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84375,0.0436801,-2.076e-05,2.51709e-09,5.41307e-13,-6507.66,13.4245], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[16.9754,0.0185198,-6.09075e-06,9.21674e-10,-5.25503e-14,-11481.3,-58.8259], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +C[C](C)COO +""", +) + +entry( + index = 307, + label = "CHOIC3H6O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.255559,0.0522086,-3.72284e-05,1.36714e-08,-2.05639e-12,-19728.5,29.921], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[15.5512,0.016736,-5.73573e-06,8.92095e-10,-5.18352e-14,-25067.4,-52.3216], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC(C=O)C[O] +""", +) + +entry( + index = 308, + label = "C6H2", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.59326,0.0805301,-0.000148006,1.33e-07,-4.53323e-11,83273.2,27.9809], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.2263,0.00739043,-2.27154e-06,2.58752e-10,-5.53567e-15,80565.3,-41.2012], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +P 1/93. +C#CC#CC#C +""", +) + +entry( + index = 309, + label = "BC5H11O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 O u0 p2 c0 {1,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.599419,0.0739607,-5.50444e-05,2.12527e-08,-3.35788e-12,-16779.6,26.3156], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[22.1005,0.0225392,-7.63273e-06,1.17815e-09,-6.81107e-14,-24113,-88.7144], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)(C)O[O] +""", +) + +entry( + index = 310, + label = "TC4H8O2H-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54378,0.0525201,-3.69898e-05,1.44635e-08,-2.47536e-12,-6981.83,12.7624], Tmin=(200,'K'), Tmax=(1379,'K')), + NASAPolynomial(coeffs=[18.1415,0.0194699,-6.8275e-06,1.07773e-09,-6.32519e-14,-12357.1,-66.3492], Tmin=(1379,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]C(C)(C)OO +""", +) + +entry( + index = 311, + label = "C3H6OH1-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.505208,0.036387,-2.15531e-05,6.45585e-09,-7.71267e-13,-9269.81,27.9804], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[10.0338,0.0160227,-5.41658e-06,8.34191e-10,-4.81216e-14,-12791.2,-23.9034], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +C[CH]CO +""", +) + +entry( + index = 312, + label = "TQJC4H8OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 O u0 p2 c0 {2,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.64342,0.0849132,-8.17211e-05,3.9098e-08,-7.27093e-12,-34237.6,28.4394], Tmin=(200,'K'), Tmax=(1415,'K')), + NASAPolynomial(coeffs=[22.9682,0.0165163,-5.50247e-06,8.39335e-10,-4.81031e-14,-41005.1,-93.4898], Tmin=(1415,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)(CO)O[O] +""", +) + +entry( + index = 313, + label = "IC4H8OH-IT", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.05276,0.0393926,-1.90686e-05,3.86408e-09,-1.48005e-13,-14226.4,16.0841], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[12.9137,0.0206583,-6.98446e-06,1.07563e-09,-6.20444e-14,-18139.5,-38.4972], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C[C](C)CO +""", +) + +entry( + index = 315, + label = "SC4H7OH-I", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.70103,0.041795,-2.67861e-05,9.38191e-09,-1.41171e-12,-27356.1,13.5316], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[13.0299,0.0183782,-6.1853e-06,9.49578e-10,-5.46526e-14,-31072.3,-42.2892], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC(C)=CO +""", +) + +entry( + index = 316, + label = "QC4H7OHP", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.27864,0.0894493,-8.78565e-05,4.22111e-08,-7.83451e-12,-25897.5,35.3964], Tmin=(200,'K'), Tmax=(1416,'K')), + NASAPolynomial(coeffs=[24.3481,0.0150316,-5.01788e-06,7.66774e-10,-4.40093e-14,-33192.2,-96.8211], Tmin=(1416,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(C)(CO)OO +""", +) + +entry( + index = 317, + label = "BC5H11O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.196399,0.0800539,-6.06246e-05,2.38764e-08,-3.8475e-12,-33462.3,29.5006], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[22.924,0.0240775,-8.18458e-06,1.2662e-09,-7.3306e-14,-41283.9,-93.9571], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)(C)OO +""", +) + +entry( + index = 318, + label = "PC3H4OH-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,D} {4,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 O u0 p2 c0 {2,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.42757,0.0364826,-3.18007e-05,1.46915e-08,-2.72331e-12,7803.43,18.589], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[10.7164,0.0106066,-3.51374e-06,5.33714e-10,-3.04902e-14,4984.87,-29.8329], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 2/13 THERM. +C[C]=CO +""", +) + +entry( + index = 319, + label = "B-CC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +6 O u0 p2 c0 {1,S} {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.02734,0.0775766,-6.31068e-05,2.66345e-08,-4.52085e-12,-22213.3,42.3801], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[17.2822,0.0221812,-7.45086e-06,1.14267e-09,-6.57264e-14,-28975.7,-69.9426], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1OC1(C)C +""", +) + +entry( + index = 320, + label = "TC3H6O2HCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 C u1 p0 c0 {1,S} {13,D} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.03864,0.0580421,-4.32124e-05,1.58792e-08,-2.3221e-12,-22428.5,20.3681], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[20.6473,0.0148527,-5.25105e-06,8.33619e-10,-4.91256e-14,-28872,-79.5951], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 2/95 THERM. +CC(C)([C]=O)OO +""", +) + +entry( + index = 321, + label = "AC5H11O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.612135,0.0637939,-4.13545e-05,1.33883e-08,-1.70347e-12,-12622.9,26.1856], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[18.6714,0.0235578,-8.02035e-06,1.24133e-09,-7.18637e-14,-19053.1,-71.4331], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)C[O] +""", +) + +entry( + index = 322, + label = "DC5H11O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.433974,0.0713982,-5.16583e-05,1.97686e-08,-3.13751e-12,-13910.7,28.9866], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[20.071,0.0246047,-8.40508e-06,1.30374e-09,-7.559e-14,-20667.1,-76.1972], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)CCO[O] +""", +) + +entry( + index = 323, + label = "C5H11O2-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.95945,0.0673013,-4.74262e-05,1.76453e-08,-2.71599e-12,-15510.2,20.1536], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[20.1379,0.0243049,-8.24745e-06,1.27345e-09,-7.35954e-14,-21777.8,-77.2984], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(CC)O[O] +""", +) + +entry( + index = 324, + label = "C5H11O-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {12,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.61443,0.0584449,-3.26028e-05,7.76525e-09,-4.4874e-13,-12021,22.3621], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[18.7118,0.0236055,-8.05611e-06,1.24901e-09,-7.23989e-14,-18413.3,-71.1769], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCCC[O] +""", +) + +entry( + index = 325, + label = "C5H11O2H-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.06841,0.0736472,-5.31234e-05,2.02381e-08,-3.18672e-12,-32174.7,23.8112], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[21.1348,0.0256494,-8.7265e-06,1.34983e-09,-7.81087e-14,-39041.6,-83.5754], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(CC)OO +""", +) + +entry( + index = 326, + label = "CCY(CCO)COH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {14,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.10049,0.0953372,-9.78702e-05,4.90006e-08,-9.41686e-12,-39898.7,56.0925], Tmin=(200,'K'), Tmax=(1412,'K')), + NASAPolynomial(coeffs=[19.1885,0.0156256,-5.2257e-06,7.99171e-10,-4.58832e-14,-47112,-78.4579], Tmin=(1412,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC1(CO)CO1 +""", +) + +entry( + index = 327, + label = "DC5H10OOH-C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.55689,0.0672873,-4.65676e-05,1.68717e-08,-2.53126e-12,-7469.18,25.3991], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[20.2368,0.0241185,-8.25487e-06,1.28211e-09,-7.44043e-14,-14029.5,-75.1328], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC(C)[CH]COO +""", +) + +entry( + index = 328, + label = "TQC4H7OHI", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {6,S} {14,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55844,0.0637086,-4.9717e-05,1.99225e-08,-3.21373e-12,-27752.7,19.5001], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[20.8281,0.0181675,-6.12943e-06,9.43194e-10,-5.43937e-14,-33738.7,-77.4824], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC(C)([CH]O)OO +""", +) + +entry( + index = 329, + label = "BC5H10OOH-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.72723,0.0750438,-5.76165e-05,2.2976e-08,-3.74256e-12,-8879.54,28.077], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[22.5053,0.0219567,-7.46855e-06,1.15602e-09,-6.69539e-14,-16210,-88.0837], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(C)(CC)OO +""", +) + +entry( + index = 330, + label = "C5H9O2-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {14,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.389,0.0471705,-2.4039e-05,4.99167e-09,-2.03243e-13,115.233,12.5184], Tmin=(200,'K'), Tmax=(1376,'K')), + NASAPolynomial(coeffs=[17.3707,0.0209045,-7.30724e-06,1.15107e-09,-6.74601e-14,-5480.2,-65.0109], Tmin=(1376,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC=CC(C)[O] +""", +) + +entry( + index = 331, + label = "TC4H8CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {14,D} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {5,D} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.958078,0.0642003,-4.70777e-05,1.75738e-08,-2.64896e-12,-6865.83,33.3781], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[17.9664,0.0194207,-6.67409e-06,1.03969e-09,-6.04703e-14,-13336.9,-67.9819], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 7/95 THERM. +C[C](C)CC=O +""", +) + +entry( + index = 332, + label = "IC4H7CHO", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {11,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.20983,0.0592603,-4.2696e-05,1.60356e-08,-2.49348e-12,-15620.5,35.3137], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[15.9172,0.0193357,-6.70858e-06,1.05155e-09,-6.14176e-14,-21614.1,-56.7617], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)CC=O +""", +) + +entry( + index = 333, + label = "B2E2M1OJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.64763,0.034361,-5.6065e-06,-5.19111e-09,1.73155e-12,-6.65738,3.13825], Tmin=(200,'K'), Tmax=(2003,'K')), + NASAPolynomial(coeffs=[13.5666,0.0256548,-9.37226e-06,1.52518e-09,-9.15379e-14,-3587.67,-42.7273], Tmin=(2003,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC=C(C)C[O] +""", +) + +entry( + index = 334, + label = "C3H6CHO-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.35169,0.0423714,-2.69123e-05,8.70133e-09,-1.15287e-12,-6911.67,20.9382], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[13.4302,0.0162251,-5.60632e-06,8.76356e-10,-5.10864e-14,-11356.1,-44.7371], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +11/15/95 THERM. +[CH2]CCC=O +""", +) + +entry( + index = 335, + label = "TQC3H6OI", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77985,0.0451246,-3.03819e-05,9.92339e-09,-1.22338e-12,-18454.4,12.3547], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[17.1498,0.0147441,-4.99973e-06,7.7192e-10,-4.46176e-14,-23094.5,-59.6033], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C[O])OO +""", +) + +entry( + index = 336, + label = "C5H10OOH2-5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {3,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.46239,0.0700774,-5.18935e-05,2.03024e-08,-3.27212e-12,-7458.96,25.6256], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[20.5595,0.0235924,-8.01737e-06,1.23919e-09,-7.16674e-14,-13905.9,-76.2752], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]CCC(C)OO +""", +) + +entry( + index = 337, + label = "NEOC5H11O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +6 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[11.14,0.00995551,4.37547e-05,-3.60664e-08,8.13723e-12,-15774,-25.4644], Tmin=(200,'K'), Tmax=(1374,'K')), + NASAPolynomial(coeffs=[14.792,0.036024,-1.44549e-05,2.47285e-09,-1.52829e-13,-21288.1,-58.6606], Tmin=(1374,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)(C)C[O] +""", +) + +entry( + index = 338, + label = "C5H10OOH3-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03845,0.0635523,-4.29455e-05,1.50666e-08,-2.16139e-12,-9066.91,17.4223], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[20.36,0.0236444,-8.00997e-06,1.23544e-09,-7.13457e-14,-15126.4,-75.7807], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[CH]C(CC)OO +""", +) + +entry( + index = 339, + label = "IIC4H7Q2-T", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[8.16274,0.0434463,-1.76972e-05,4.88791e-10,9.03915e-13,-19650.2,0.262067], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[21.507,0.020536,-7.12383e-06,1.11655e-09,-6.52112e-14,-25111.8,-74.338], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/15/96 THERM. +C[C](COO)COO +""", +) + +entry( + index = 340, + label = "C4H8OOH2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.17741,0.0615983,-5.08528e-05,2.20416e-08,-3.84993e-12,-4548.49,24.6741], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[17.7802,0.0177014,-5.77664e-06,8.69169e-10,-4.93475e-14,-9757.28,-62.6039], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]C(CC)OO +""", +) + +entry( + index = 341, + label = "C3H6OOH2-1O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99085,0.0531865,-4.28598e-05,1.77187e-08,-2.92769e-12,-20214.4,13.4151], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[19.1045,0.0144076,-4.72128e-06,7.12632e-10,-4.05578e-14,-25027.1,-66.3748], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(CO[O])OO +""", +) + +entry( + index = 342, + label = "CC3H4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.024621,0.0231972,-1.84744e-06,-1.59276e-08,8.68462e-12,32334.1,22.7298], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.69999,0.0103574,-3.45512e-06,5.06529e-10,-2.66823e-14,30199.1,-13.3788], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T12/81. +C1=CC1 +""", +) + +entry( + index = 343, + label = "TC3H6OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 O u0 p2 c0 {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.0967,0.0380728,-2.75022e-05,1.07477e-08,-1.74896e-12,-14076.4,22.2476], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[11.2222,0.0136444,-4.51407e-06,7.10523e-10,-4.2269e-14,-17535,-31.8912], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/ 9/ 4 THERM. +C[C](C)O +""", +) + +entry( + index = 344, + label = "A-BC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +6 O u0 p2 c0 {1,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.81578,0.070415,-5.23594e-05,1.99929e-08,-3.0557e-12,-19958.3,38.8311], Tmin=(200,'K'), Tmax=(1424,'K')), + NASAPolynomial(coeffs=[16.6888,0.0223673,-7.44829e-06,1.13558e-09,-6.50517e-14,-26363,-64.8349], Tmin=(1424,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC1(C)CO1 +""", +) + +entry( + index = 345, + label = "NC5KET31", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {2,S} {17,D} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06394,0.0546275,-2.50666e-05,2.02313e-09,1.0015e-12,-44162.5,15.9655], Tmin=(200,'K'), Tmax=(1431,'K')), + NASAPolynomial(coeffs=[21.4963,0.0220659,-7.3549e-06,1.12359e-09,-6.45028e-14,-50847.1,-80.243], Tmin=(1431,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(=O)CCOO +""", +) + +entry( + index = 346, + label = "IC5KETCA", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30505,0.0612212,-3.95733e-05,1.30418e-08,-1.72022e-12,-45238.9,19.0775], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[19.9169,0.0237976,-8.01511e-06,1.2314e-09,-7.09188e-14,-51116.9,-70.578], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(=O)C(C)COO +""", +) + +entry( + index = 348, + label = "CdCCdCCOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 O u0 p2 c0 {1,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.531488,0.0606984,-4.815e-05,2.00308e-08,-3.38987e-12,-10330.1,30.7961], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[16.308,0.0179958,-6.03116e-06,9.23992e-10,-5.31254e-14,-15820.5,-58.4137], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/23/ 9 WKM. +C=CC=CCO +""", +) + +entry( + index = 349, + label = "CHOCHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 O u0 p2 c0 {1,D} +4 O u0 p2 c0 {2,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88105,0.0236386,-1.83443e-05,6.84843e-09,-9.92734e-13,-26928,15.9155], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[9.75439,0.00497646,-1.7441e-06,2.75587e-10,-1.6197e-14,-29583.3,-26.1878], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +O=CC=O +""", +) + +entry( + index = 350, + label = "C2H5CHCO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.276601,0.0482967,-4.02377e-05,1.76564e-08,-3.14365e-12,-14171.7,24.7119], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[13.4101,0.0138767,-4.7413e-06,7.35504e-10,-4.26458e-14,-18379.1,-44.5295], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/27/95 THERM. +CCC=C=O +""", +) + +entry( + index = 351, + label = "CH2O2H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.88976,0.0209466,-1.75191e-05,7.2782e-09,-1.18912e-12,6123.91,12.3802], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[9.24698,0.00460846,-1.53501e-06,2.34435e-10,-1.34573e-14,4115.3,-21.1503], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]OO +""", +) + +entry( + index = 352, + label = "HOCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,D} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92208,0.00762454,3.29884e-06,-1.07135e-08,5.11587e-12,-23028.2,11.2926], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.39206,0.00411221,-1.48195e-06,2.39875e-10,-1.43903e-14,-23860.7,-2.23529], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T05/06. +O=[C]O +""", +) + +entry( + index = 353, + label = "HOCH2O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 O u0 p2 c0 {1,S} {4,S} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {2,S} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.53519,0.0373267,-3.153e-05,1.30353e-08,-2.11473e-12,-38660.9,27.1776], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[12.4532,0.00718221,-2.4703e-06,3.85612e-10,-2.24774e-14,-42486.3,-35.8745], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +OCOO +""", +) + +entry( + index = 354, + label = "PC4H8OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {2,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2033,0.0440218,-2.12296e-05,3.03715e-09,3.72028e-13,-11862.2,26.5515], Tmin=(200,'K'), Tmax=(1503,'K')), + NASAPolynomial(coeffs=[14.0357,0.0194173,-6.5023e-06,9.95482e-10,-5.72035e-14,-16763.1,-44.1163], Tmin=(1503,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/12/ 9 THERM. +CC[CH]CO +""", +) + +entry( + index = 355, + label = "B2E3M1OJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.64763,0.034361,-5.6065e-06,-5.19111e-09,1.73155e-12,-6.65738,3.13825], Tmin=(200,'K'), Tmax=(2003,'K')), + NASAPolynomial(coeffs=[13.5666,0.0256548,-9.37226e-06,1.52518e-09,-9.15379e-14,-3587.67,-42.7273], Tmin=(2003,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)=CC[O] +""", +) + +entry( + index = 356, + label = "CHOCH2(CH3)C2H3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.21028,0.0444018,-1.51327e-05,-2.59537e-09,1.79446e-12,-26514.3,5.32662], Tmin=(200,'K'), Tmax=(1519,'K')), + NASAPolynomial(coeffs=[20.0669,0.0202402,-6.97501e-06,1.08902e-09,-6.34525e-14,-32636.2,-78.0518], Tmin=(1519,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4. +CC(C)([O])CC=O +""", +) + +entry( + index = 357, + label = "SC4H7OH-IP", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {9,S} +4 C u1 p0 c0 {2,S} {10,S} {11,S} +5 O u0 p2 c0 {3,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.46664,0.0603352,-5.43113e-05,2.493e-08,-4.52282e-12,-6950.12,32.0768], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[15.3491,0.0138857,-4.56428e-06,6.90419e-10,-3.9354e-14,-12016.5,-55.5976], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(C)=CO +""", +) + +entry( + index = 358, + label = "SC3H5OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 O u0 p2 c0 {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0353977,0.0434969,-3.7448e-05,1.70906e-08,-3.13775e-12,-20250.3,24.1528], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[11.1222,0.0127745,-4.25316e-06,6.48216e-10,-3.71191e-14,-23669.1,-34.1335], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/ 3/ 9. +CC=CO +""", +) + +entry( + index = 359, + label = "TC3H6OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,D} {13,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.37083,0.0538476,-3.82478e-05,1.32882e-08,-1.79229e-12,-21839.1,25.8142], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[17.0371,0.0154401,-5.28333e-06,8.21085e-10,-4.76898e-14,-27587.2,-63.7271], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/25/95 THERM. +CC(C)([O])C=O +""", +) + +entry( + index = 360, + label = "TC4H8OOH-IO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36414,0.0693743,-5.70416e-05,2.4604e-08,-4.32849e-12,-25113.8,16.5767], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[23.2465,0.0188385,-6.40938e-06,9.92649e-10,-5.75276e-14,-31653.3,-88.8302], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)(CO[O])OO +""", +) + +entry( + index = 361, + label = "IC4H8OOH-TO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36414,0.0693743,-5.70416e-05,2.4604e-08,-4.32849e-12,-25113.8,16.5767], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[23.2465,0.0188385,-6.40938e-06,9.92649e-10,-5.75276e-14,-31653.3,-88.8302], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(C)(COO)O[O] +""", +) + +entry( + index = 362, + label = "IC4H8OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29613,0.034765,-1.02506e-05,-2.04642e-09,1.18879e-12,-14562.7,15.8606], Tmin=(200,'K'), Tmax=(1376,'K')), + NASAPolynomial(coeffs=[12.5606,0.0210637,-7.1502e-06,1.10439e-09,-6.38429e-14,-18620.3,-36.7889], Tmin=(1376,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +2/14/95 THERM. +[CH2]C(C)CO +""", +) + +entry( + index = 363, + label = "C3H6OOH1-3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {3,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.56933,0.0468523,-3.58918e-05,1.43315e-08,-2.29776e-12,-18606.6,7.18655], Tmin=(200,'K'), Tmax=(1416,'K')), + NASAPolynomial(coeffs=[18.1662,0.0147645,-4.74843e-06,7.06972e-10,-3.98306e-14,-22625.6,-59.3719], Tmin=(1416,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[O]OCCCOO +""", +) + +entry( + index = 364, + label = "C4H8OH-2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {16,S} +6 O u0 p2 c0 {2,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {6,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.10004,0.0617528,-4.77239e-05,1.99146e-08,-3.44416e-12,-32669.9,23.0901], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[18.2943,0.0209395,-7.12097e-06,1.10103e-09,-6.3689e-14,-38050.6,-62.9154], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/26/95 THERM. +CC(O)C(C)O[O] +""", +) + +entry( + index = 365, + label = "C5H11O2H-1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.756967,0.0713994,-4.75006e-05,1.62337e-08,-2.26834e-12,-30001,28.5559], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[20.8827,0.0261587,-8.9686e-06,1.39463e-09,-8.10033e-14,-37186.4,-80.1917], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCCCOO +""", +) + +entry( + index = 366, + label = "CCYCCOOC-I2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {6,S} {13,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.55773,0.0710221,-6.05228e-05,2.61774e-08,-4.51391e-12,13292.2,46.0829], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[16.3389,0.0165879,-5.61829e-06,8.67331e-10,-5.01477e-14,6669.47,-64.0322], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC1[CH]OOC1 +""", +) + +entry( + index = 367, + label = "C5H11O2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {4,S} {18,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4785,0.0656223,-4.24002e-05,1.39456e-08,-1.86036e-12,-13306.5,25.7185], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[19.9509,0.0248182,-8.50415e-06,1.32191e-09,-7.67597e-14,-19978.3,-74.3587], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCCCO[O] +""", +) + +entry( + index = 368, + label = "BC5H11O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67366,0.0517139,-2.49458e-05,4.54085e-09,-3.31185e-14,-16373.1,9.40461], Tmin=(200,'K'), Tmax=(1378,'K')), + NASAPolynomial(coeffs=[18.5549,0.0244787,-8.51927e-06,1.33803e-09,-7.82547e-14,-22416.8,-73.3946], Tmin=(1378,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)(C)[O] +""", +) + +entry( + index = 369, + label = "AC5H10OOH-B", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72381,0.0563566,-3.12256e-05,8.06036e-09,-7.14648e-13,-9182.72,17.1587], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[19.2393,0.0249671,-8.54732e-06,1.32769e-09,-7.70537e-14,-15105.5,-67.9725], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC[C](C)COO +""", +) + +entry( + index = 370, + label = "DC5H11O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.383098,0.0775293,-5.71652e-05,2.2267e-08,-3.58721e-12,-30589.2,32.2791], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[21.0464,0.0259225,-8.86504e-06,1.37612e-09,-7.98291e-14,-37903.4,-82.3059], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)CCOO +""", +) + +entry( + index = 371, + label = "C5H10OOH1-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {4,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.21642,0.0596427,-3.30151e-05,7.82802e-09,-4.53627e-13,-6890.38,25.3166], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[19.4584,0.0246032,-8.38535e-06,1.29884e-09,-7.52367e-14,-13354.9,-69.0616], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[CH]CCCOO +""", +) + +entry( + index = 372, + label = "C5H10OOH1-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {3,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.65531,0.0613777,-3.72527e-05,1.10683e-08,-1.26576e-12,-6875.69,21.8611], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[20.0796,0.0243589,-8.36203e-06,1.3014e-09,-7.5633e-14,-13316.6,-73.0605], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CCC[CH]COO +""", +) + +entry( + index = 373, + label = "C5H10OOH1-5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u1 p0 c0 {3,S} {16,S} {17,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.960306,0.0685338,-4.72581e-05,1.69913e-08,-2.53056e-12,-5252.27,29.9006], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[20.2627,0.0243041,-8.36491e-06,1.30409e-09,-7.58782e-14,-12079.2,-74.1333], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]CCCCOO +""", +) + +entry( + index = 374, + label = "C5H10OOH1-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {2,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.21642,0.0596427,-3.30151e-05,7.82802e-09,-4.53627e-13,-6890.38,25.3166], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[19.4584,0.0246032,-8.38535e-06,1.29884e-09,-7.52367e-14,-13354.9,-69.0616], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC[CH]CCOO +""", +) + +entry( + index = 375, + label = "C2H3O1-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {6,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.58349,-0.00602276,6.32427e-05,-8.18541e-08,3.30445e-11,18568.1,9.59726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.60158,0.00917614,-3.28029e-06,5.27904e-10,-3.15362e-14,17144.6,-5.47229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +A 1/05. +[CH]1CO1 +""", +) + +entry( + index = 376, + label = "IC4H8OH-TI", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {1,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.33169,0.0513017,-4.02699e-05,1.7515e-08,-3.16002e-12,-14831.9,15.5368], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[14.6324,0.0188896,-6.30561e-06,9.62474e-10,-5.5164e-14,-18797.6,-49.3219], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(C)(C)O +""", +) + +entry( + index = 377, + label = "C5H10OOH2-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {4,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.69411,0.0613273,-3.77803e-05,1.1181e-08,-1.20044e-12,-9095,21.1389], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[19.8844,0.0237471,-7.98274e-06,1.22497e-09,-7.04947e-14,-15241.3,-71.9594], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[CH]CC(C)OO +""", +) + +entry( + index = 378, + label = "C3KET13", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.74957,0.0314081,-6.83838e-06,-5.67124e-09,2.27687e-12,-35192.5,9.83754], Tmin=(200,'K'), Tmax=(1508,'K')), + NASAPolynomial(coeffs=[17.3613,0.0132331,-4.75332e-06,7.62529e-10,-4.52614e-14,-40624.8,-61.7768], Tmin=(1508,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +O=CCCOO +""", +) + +entry( + index = 379, + label = "CH2OCOCH(CH3)CH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.66114,0.0331213,-2.76253e-06,-8.32131e-09,2.78276e-12,-26882.3,-4.11947], Tmin=(200,'K'), Tmax=(1489,'K')), + NASAPolynomial(coeffs=[17.8986,0.0213374,-7.19313e-06,1.10668e-09,-6.38267e-14,-31606.4,-63.332], Tmin=(1489,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4. +CC(C)C(=O)C[O] +""", +) + +entry( + index = 380, + label = "IC4H8O2H-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.186433,0.062643,-4.83691e-05,1.88657e-08,-2.91189e-12,-3590.87,29.7635], Tmin=(200,'K'), Tmax=(1414,'K')), + NASAPolynomial(coeffs=[18.3915,0.0173043,-5.66841e-06,8.55414e-10,-4.86782e-14,-9485.7,-66.7673], Tmin=(1414,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]C(C)COO +""", +) + +entry( + index = 381, + label = "C5H10OOH3-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {3,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.46239,0.0700774,-5.18935e-05,2.03024e-08,-3.27212e-12,-7458.96,24.9361], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[20.5595,0.0235924,-8.01737e-06,1.23919e-09,-7.16674e-14,-13905.9,-76.9647], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]CC(CC)OO +""", +) + +entry( + index = 382, + label = "C3H52-1,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {13,S} +7 O u0 p2 c0 {5,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12254,0.0519554,-3.83734e-05,1.45852e-08,-2.29821e-12,-12275.9,14.8367], Tmin=(200,'K'), Tmax=(1379,'K')), + NASAPolynomial(coeffs=[20.2818,0.0148155,-5.25503e-06,8.35963e-10,-4.93309e-14,-18008.5,-72.2688], Tmin=(1379,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/26/3 THRM. +OOC[CH]COO +""", +) + +entry( + index = 383, + label = "NEOC5H11O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {18,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.08145,0.0633535,-3.11939e-05,4.88884e-09,2.48584e-13,-15645.5,23.2475], Tmin=(200,'K'), Tmax=(1682,'K')), + NASAPolynomial(coeffs=[19.3713,0.0282613,-1.0467e-05,1.71917e-09,-1.03854e-13,-22354.4,-77.1662], Tmin=(1682,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC(C)(C)CO[O] +""", +) + +entry( + index = 384, + label = "C4H8OOH2-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {2,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.17741,0.0615983,-5.08528e-05,2.20416e-08,-3.84993e-12,-4548.49,24.6741], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[17.7802,0.0177014,-5.77664e-06,8.69169e-10,-4.93475e-14,-9757.28,-62.6039], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]CC(C)OO +""", +) + +entry( + index = 385, + label = "IQC4H7OHTQ-P", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {3,S} {9,S} +7 O u0 p2 c0 {1,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 O u0 p2 c0 {6,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45243,0.0714541,-5.54617e-05,2.22755e-08,-3.66067e-12,-35413.3,22.3024], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[24.577,0.0201889,-7.03585e-06,1.10623e-09,-6.47523e-14,-42578.3,-90.5053], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(O)(COO)COO +""", +) + +entry( + index = 386, + label = "O2C4H8CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 O u0 p2 c0 {1,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +17 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.91848,0.0667246,-4.80871e-05,1.78589e-08,-2.71164e-12,-24983.8,23.8578], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[21.263,0.0214072,-7.38343e-06,1.15282e-09,-6.71508e-14,-31685.5,-79.9829], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 7/95 THERM. +CC(C)(CC=O)O[O] +""", +) + +entry( + index = 387, + label = "CHOCHOCH(CH3)CH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.81303,0.0607909,-3.8515e-05,1.13874e-08,-1.21466e-12,-24101.8,22.4192], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[20.9665,0.0199702,-6.98669e-06,1.10142e-09,-6.45912e-14,-31108.9,-81.7785], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4. +CC(C)C([O])C=O +""", +) + +entry( + index = 388, + label = "C5H10OOH3-2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94959,0.0794697,-6.123e-05,2.45361e-08,-3.99244e-12,-27626.3,21.0066], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.1554,0.0242477,-8.22109e-06,1.26886e-09,-7.33158e-14,-34952.2,-96.9776], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(OO)C(C)O[O] +""", +) + +entry( + index = 389, + label = "C5H10OOH2-4O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94959,0.0794697,-6.123e-05,2.45361e-08,-3.99244e-12,-27626.3,21.0066], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.1554,0.0242477,-8.22109e-06,1.26886e-09,-7.33158e-14,-34952.2,-96.9776], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CC(C)OO)O[O] +""", +) + +entry( + index = 390, + label = "BC5H10OOH-D", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.174814,0.0765426,-5.94209e-05,2.39378e-08,-3.93096e-12,-8742.16,30.0494], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[22.3967,0.0219719,-7.45848e-06,1.15299e-09,-6.6722e-14,-16175.9,-88.3259], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]CC(C)(C)OO +""", +) + +entry( + index = 391, + label = "C5H10OOH1-5O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61115,0.0758125,-5.0394e-05,1.63241e-08,-2.04839e-12,-23397,25.8821], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[25.8212,0.0246141,-8.55566e-06,1.34293e-09,-7.85178e-14,-31715.8,-99.7698], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[O]OCCCCCOO +""", +) + +entry( + index = 392, + label = "C5H10OOH2-1O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92124,0.0767602,-5.10112e-05,1.59643e-08,-1.8298e-12,-25548.7,22.7306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[27.1106,0.0234082,-8.1172e-06,1.27231e-09,-7.43222e-14,-34140.6,-108.093], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCCC(CO[O])OO +""", +) + +entry( + index = 393, + label = "AC5H10OOH-BO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.60289,0.0861878,-6.89693e-05,2.84213e-08,-4.7463e-12,-26878.6,27.5212], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[27.0053,0.0229517,-7.84494e-06,1.21831e-09,-7.07267e-14,-35282.5,-107.48], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(C)(COO)O[O] +""", +) + +entry( + index = 394, + label = "C4H8OH-1O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {15,S} +6 O u0 p2 c0 {3,S} {16,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {5,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.88497,0.0563288,-3.98404e-05,1.53892e-08,-2.51941e-12,-30524.7,20.9293], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[17.4383,0.0216779,-7.37773e-06,1.14129e-09,-6.60391e-14,-35589.3,-57.1247], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +6/26/95 THERM. +CCC(CO)O[O] +""", +) + +entry( + index = 395, + label = "CC5H10OOH-BO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9824,0.0883401,-7.45427e-05,3.22832e-08,-5.60169e-12,-29068.5,23.1106], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[27.4085,0.0220462,-7.41198e-06,1.13846e-09,-6.55893e-14,-37142.8,-110.889], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(OO)C(C)(C)O[O] +""", +) + +entry( + index = 396, + label = "C5H10OOH1-3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92124,0.0767602,-5.10112e-05,1.59643e-08,-1.8298e-12,-25548.7,22.7306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[27.1106,0.0234082,-8.1172e-06,1.27231e-09,-7.43222e-14,-34140.6,-108.093], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(CCOO)O[O] +""", +) + +entry( + index = 397, + label = "C5H10OOH2-3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94959,0.0794697,-6.123e-05,2.45361e-08,-3.99244e-12,-27626.3,21.0066], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.1554,0.0242477,-8.22109e-06,1.26886e-09,-7.33158e-14,-34952.2,-96.9776], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(O[O])C(C)OO +""", +) + +entry( + index = 398, + label = "IQJC4H8OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {16,S} +6 O u0 p2 c0 {2,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u1 p2 c0 {6,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.81449,0.0747453,-7.10895e-05,3.44974e-08,-6.54647e-12,-34402.4,17.738], Tmin=(200,'K'), Tmax=(1410,'K')), + NASAPolynomial(coeffs=[21.1752,0.0175144,-5.73227e-06,8.63387e-10,-4.90282e-14,-39888.2,-81.9187], Tmin=(1410,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC(C)(O)CO[O] +""", +) + +entry( + index = 399, + label = "C5H10OOH2-5O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92124,0.0767602,-5.10112e-05,1.59643e-08,-1.8298e-12,-25548.7,22.7306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[27.1106,0.0234082,-8.1172e-06,1.27231e-09,-7.43222e-14,-34140.6,-108.093], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CCCO[O])OO +""", +) + +entry( + index = 400, + label = "DC5H10OOH-CO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88095,0.085473,-7.05749e-05,3.03433e-08,-5.26291e-12,-26209.5,25.4858], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.4673,0.0239655,-8.11944e-06,1.25251e-09,-7.23427e-14,-33723.4,-98.8517], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C)C(COO)O[O] +""", +) + +entry( + index = 401, + label = "C4H8OOH2-1O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {3,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.97809,0.0630222,-5.08369e-05,2.14022e-08,-3.61838e-12,-23378.6,9.92186], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[22.0048,0.0184525,-5.96542e-06,8.91557e-10,-5.03719e-14,-28719.5,-79.666], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCC(CO[O])OO +""", +) + +entry( + index = 402, + label = "C4H8OOH1-2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.97809,0.0630222,-5.08369e-05,2.14022e-08,-3.61838e-12,-23378.6,9.92186], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[22.0048,0.0184525,-5.96542e-06,8.91557e-10,-5.03719e-14,-28719.5,-79.666], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CCC(COO)O[O] +""", +) + +entry( + index = 403, + label = "BC5H10OOH-CO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.9824,0.0883401,-7.45427e-05,3.22832e-08,-5.60169e-12,-29068.5,23.1106], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[27.4085,0.0220462,-7.41198e-06,1.13846e-09,-6.55893e-14,-37142.8,-110.889], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(O[O])C(C)(C)OO +""", +) + +entry( + index = 404, + label = "C5H10OOH1-2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92124,0.0767602,-5.10112e-05,1.59643e-08,-1.8298e-12,-25548.7,22.7306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[27.1106,0.0234082,-8.1172e-06,1.27231e-09,-7.43222e-14,-34140.6,-108.093], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCCC(COO)O[O] +""", +) + +entry( + index = 405, + label = "C3H6OOH1-2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {4,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99085,0.0531865,-4.28598e-05,1.77187e-08,-2.92769e-12,-20214.4,13.4151], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[19.1045,0.0144076,-4.72128e-06,7.12632e-10,-4.05578e-14,-25027.1,-66.3748], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(COO)O[O] +""", +) + +entry( + index = 406, + label = "BC5H10OOH-DO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.60289,0.0861878,-6.89693e-05,2.84213e-08,-4.7463e-12,-26878.6,26.8317], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[27.0053,0.0229517,-7.84494e-06,1.21831e-09,-7.07267e-14,-35282.5,-108.169], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C)(CCO[O])OO +""", +) + +entry( + index = 407, + label = "C4H8OOH2-3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80492,0.0683935,-5.79296e-05,2.53749e-08,-4.43236e-12,-25064.4,14.1239], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[22.5193,0.0181552,-5.89326e-06,8.83422e-10,-5.00238e-14,-30819.1,-83.9167], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(O[O])C(C)OO +""", +) + +entry( + index = 408, + label = "C4H8OOH2-4O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {3,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.97809,0.0630222,-5.08369e-05,2.14022e-08,-3.61838e-12,-23378.6,9.92186], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[22.0048,0.0184525,-5.96542e-06,8.91557e-10,-5.03719e-14,-28719.5,-79.666], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(CCO[O])OO +""", +) + +entry( + index = 409, + label = "BC5H10OOH-AO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.60289,0.0861878,-6.89693e-05,2.84213e-08,-4.7463e-12,-26878.6,27.5212], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[27.0053,0.0229517,-7.84494e-06,1.21831e-09,-7.07267e-14,-35282.5,-107.48], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(C)(CO[O])OO +""", +) + +entry( + index = 410, + label = "AC5H11O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {3,S} {18,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.433974,0.0713982,-5.16583e-05,1.97686e-08,-3.13751e-12,-13910.7,29.6761], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[20.071,0.0246047,-8.40508e-06,1.30374e-09,-7.559e-14,-20667.1,-75.5077], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)CO[O] +""", +) + +entry( + index = 411, + label = "O2HC4H8CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 C u1 p0 c0 {2,S} {16,D} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {6,D} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.82607,0.0693466,-4.93125e-05,1.69848e-08,-2.26118e-12,-24657.8,24.1168], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[23.822,0.0191411,-6.67919e-06,1.05127e-09,-6.15877e-14,-32309.4,-94.2581], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 7/95 THERM. +CC(C)(C[C]=O)OO +""", +) + +entry( + index = 412, + label = "IC5KETCD", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.283544,0.0806299,-6.46192e-05,2.62468e-08,-4.26141e-12,-43048.6,35.1464], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[23.7899,0.0204032,-6.84168e-06,1.04955e-09,-6.04314e-14,-50895.7,-92.5391], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C(=O)COO +""", +) + +entry( + index = 413, + label = "IC3H6CO", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.28039,0.0417017,-3.2509e-05,1.37243e-08,-2.40573e-12,-16394,13.8188], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[13.2548,0.0140143,-4.7891e-06,7.42924e-10,-4.30738e-14,-20053,-44.481], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +03/03/95 THERM. +CC(C)=C=O +""", +) + +entry( + index = 414, + label = "DC5H10OOH-B", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88577,0.0586556,-3.11812e-05,6.92384e-09,-3.20218e-13,-8815.75,26.5403], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[18.6667,0.0254912,-8.73777e-06,1.35853e-09,-7.88978e-14,-15250.9,-65.7305], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[C](C)CCOO +""", +) + +entry( + index = 415, + label = "DC5H10OOH-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00170898,0.0739903,-5.59518e-05,2.23367e-08,-3.67396e-12,-5870.93,33.4673], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[20.4731,0.0238769,-8.16265e-06,1.26681e-09,-7.34772e-14,-12772.9,-75.7172], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(C)CCOO +""", +) + +entry( + index = 416, + label = "C4H8O1-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.5369,0.0543996,-3.4339e-05,1.0108e-08,-1.10263e-12,-15298.1,36.7401], Tmin=(200,'K'), Tmax=(1371,'K')), + NASAPolynomial(coeffs=[15.4227,0.0170211,-6.06348e-06,9.67355e-10,-5.71992e-14,-22019.4,-61.3872], Tmin=(1371,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/22/95 THERM. +CC1CCO1 +""", +) + +entry( + index = 417, + label = "C2CY(COC)OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {2,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.592324,0.0552429,-4.02419e-05,1.57152e-08,-2.57388e-12,-35824.1,22.3378], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[15.683,0.0192911,-6.63718e-06,1.03441e-09,-6.01715e-14,-41059.8,-58.5686], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC1(C)OC1O +""", +) + +entry( + index = 418, + label = "C4H8O2-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.98701,0.0632679,-5.20856e-05,2.24064e-08,-3.95417e-12,-17195.7,36.692], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[15.8264,0.0164401,-5.8068e-06,9.21146e-10,-5.42511e-14,-23533.5,-63.4845], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/22/95 THERM. +CC1OC1C +""", +) + +entry( + index = 419, + label = "A-DC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.95291,0.0874963,-7.11265e-05,2.92431e-08,-4.73463e-12,-26801.8,68.7665], Tmin=(200,'K'), Tmax=(1453,'K')), + NASAPolynomial(coeffs=[15.6366,0.023233,-7.5661e-06,1.13614e-09,-6.43939e-14,-34415.8,-60.4636], Tmin=(1453,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1CCOC1 +""", +) + +entry( + index = 420, + label = "CC5H10OOH-AO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88095,0.085473,-7.05749e-05,3.03433e-08,-5.26291e-12,-26209.5,26.1752], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.4673,0.0239655,-8.11944e-06,1.25251e-09,-7.23427e-14,-33723.4,-98.1622], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CO[O])C(C)OO +""", +) + +entry( + index = 421, + label = "NEOC5H10OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.726389,0.0654764,-3.46434e-05,6.8222e-09,-1.22217e-13,-7615.22,27.7841], Tmin=(200,'K'), Tmax=(1686,'K')), + NASAPolynomial(coeffs=[19.8217,0.0274351,-1.01764e-05,1.67311e-09,-1.01142e-13,-14484.7,-76.55], Tmin=(1686,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(C)(C)COO +""", +) + +entry( + index = 422, + label = "C5H93-2,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {1,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76788,0.0747668,-5.4178e-05,2.01841e-08,-3.04868e-12,-21082.3,18.5667], Tmin=(200,'K'), Tmax=(1418,'K')), + NASAPolynomial(coeffs=[25.107,0.0240686,-8.20467e-06,1.27103e-09,-7.36339e-14,-28359.1,-95.6533], Tmin=(1418,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC([CH]C(C)OO)OO +""", +) + +entry( + index = 423, + label = "NC5KET14", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.00527,0.0657859,-4.36349e-05,1.39803e-08,-1.68002e-12,-42409.5,19.0078], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[22.5902,0.0217812,-7.38064e-06,1.13911e-09,-6.58296e-14,-49267.9,-86.5971], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(CCC=O)OO +""", +) + +entry( + index = 424, + label = "CC4H8O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.56747,0.0787299,-7.33065e-05,3.40603e-08,-6.15675e-12,-27158.3,38.0876], Tmin=(200,'K'), Tmax=(1431,'K')), + NASAPolynomial(coeffs=[15.1842,0.0164657,-5.33483e-06,7.9815e-10,-4.5116e-14,-33392.3,-74.3747], Tmin=(1431,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC1COC1 +""", +) + +entry( + index = 425, + label = "C5H93-1,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67512,0.0698557,-4.39194e-05,1.3129e-08,-1.43359e-12,-17058.8,23.0263], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[24.4185,0.0249502,-8.57441e-06,1.33559e-09,-7.76698e-14,-24553,-89.5288], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOCC[CH]CCOO +""", +) + +entry( + index = 426, + label = "IC5KETDB", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.80845,0.0716335,-5.01029e-05,1.70681e-08,-2.2526e-12,-43700.6,23.0513], Tmin=(200,'K'), Tmax=(1381,'K')), + NASAPolynomial(coeffs=[24.354,0.0204861,-6.99182e-06,1.08544e-09,-6.30195e-14,-51577.8,-98.4003], Tmin=(1381,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)(CC=O)OO +""", +) + +entry( + index = 427, + label = "NEOC5KET", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.993,0.06638,-4.41434e-05,1.47656e-08,-1.97164e-12,-43172.8,23.0091], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[21.1457,0.0234263,-8.03515e-06,1.24991e-09,-7.26173e-14,-49981.3,-80.4502], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)(C=O)COO +""", +) + +entry( + index = 428, + label = "CdCYCCOC", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.45567,0.0488377,-3.46186e-05,1.26591e-08,-1.88738e-12,-643.461,35.8434], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[11.4364,0.0163251,-5.57146e-06,8.63796e-10,-5.00702e-14,-5446.53,-38.7179], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +C=C1COC1 +""", +) + +entry( + index = 429, + label = "C4H8OOH1-4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u1 p0 c0 {2,S} {13,S} {14,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.16451,0.0572956,-3.91319e-05,1.28721e-08,-1.58263e-12,-2587.87,26.7435], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[18.5836,0.0174941,-5.81083e-06,8.85582e-10,-5.07537e-14,-8582.6,-66.8842], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[CH2]CCCOO +""", +) + +entry( + index = 430, + label = "C5H10O2-4", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.91381,0.0865695,-7.51445e-05,3.29307e-08,-5.77631e-12,-20233.7,56.6267], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[15.8873,0.0248574,-1.03963e-05,1.95193e-09,-1.29465e-13,-27222.4,-62.6943], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1CC(C)O1 +""", +) + +entry( + index = 431, + label = "C5H9O2-3OOH-4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.57026,0.105196,-0.000105064,5.15547e-08,-9.70822e-12,-32044.2,49.0446], Tmin=(200,'K'), Tmax=(1430,'K')), + NASAPolynomial(coeffs=[23.6692,0.019256,-6.07857e-06,8.92372e-10,-4.97449e-14,-39629.6,-95.1544], Tmin=(1430,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(OO)C1OC1C +""", +) + +entry( + index = 432, + label = "C3H5O1-2OOH-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.25001,0.0665787,-6.1886e-05,2.84639e-08,-5.08512e-12,-22237.1,43.0381], Tmin=(200,'K'), Tmax=(1432,'K')), + NASAPolynomial(coeffs=[15.7042,0.0130256,-4.23544e-06,6.35556e-10,-3.6011e-14,-27726.9,-55.1895], Tmin=(1432,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/13 THER +ADDED BY HELENA 14/10/13. +OOCC1CO1 +""", +) + +entry( + index = 433, + label = "C5H10O1-5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.45067,0.0836042,-6.24375e-05,2.32498e-08,-3.38258e-12,-27906,61.9634], Tmin=(200,'K'), Tmax=(1447,'K')), + NASAPolynomial(coeffs=[15.8723,0.0241485,-8.02831e-06,1.22306e-09,-7.00385e-14,-35866.7,-67.3549], Tmin=(1447,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C1CCOCC1 +""", +) + +entry( + index = 434, + label = "C3H5O(CH3)CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.44493,0.0539988,-2.76353e-05,5.14987e-09,-2.28549e-14,-24304.2,19.1348], Tmin=(200,'K'), Tmax=(1680,'K')), + NASAPolynomial(coeffs=[17.4004,0.0243634,-8.89218e-06,1.44673e-09,-8.68336e-14,-29686.3,-62.6151], Tmin=(1680,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(C)([O])C=O +""", +) + +entry( + index = 435, + label = "CHOC4H8O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 O u1 p2 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82328,0.0556014,-3.02956e-05,6.22735e-09,-8.2538e-14,-23505.6,19.212], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[20.9368,0.0200874,-7.0483e-06,1.1133e-09,-6.53771e-14,-30431.4,-80.4082], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC([O])C=O +""", +) + +entry( + index = 436, + label = "C3H7COCH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.57725,0.0309672,2.94906e-06,-1.1097e-08,3.01675e-12,-25634.1,-2.1672], Tmin=(200,'K'), Tmax=(1669,'K')), + NASAPolynomial(coeffs=[15.5374,0.0265967,-9.8252e-06,1.61087e-09,-9.71864e-14,-29622,-49.7983], Tmin=(1669,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC(=O)C[O] +""", +) + +entry( + index = 437, + label = "C2H5COC2H4O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {2,S} {16,D} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.55783,0.0455546,-1.73485e-05,-9.24152e-10,1.38889e-12,-27491.9,11.0597], Tmin=(200,'K'), Tmax=(1539,'K')), + NASAPolynomial(coeffs=[19.0206,0.0210023,-7.20629e-06,1.12155e-09,-6.51937e-14,-33355.3,-69.7524], Tmin=(1539,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CCC(=O)C(C)[O] +""", +) + +entry( + index = 438, + label = "NC5KET32", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {2,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.380342,0.0767073,-5.67635e-05,2.07068e-08,-2.96498e-12,-44157.9,32.1098], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[24.3326,0.0202927,-6.88031e-06,1.06352e-09,-6.15648e-14,-52289,-96.1326], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(=O)C(C)OO +""", +) + +entry( + index = 439, + label = "IQC4H7OHTO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {1,S} {17,S} +7 O u0 p2 c0 {3,S} {16,S} +8 O u0 p2 c0 {5,S} {18,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.83287,0.0690926,-5.15031e-05,1.99236e-08,-3.17457e-12,-43444.3,19.4649], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[24.172,0.0209397,-7.29061e-06,1.14554e-09,-6.70218e-14,-50477.2,-89.5997], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(O)(CO[O])COO +""", +) + +entry( + index = 440, + label = "NC5KET12", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.29175,0.0864139,-7.02456e-05,2.86657e-08,-4.68322e-12,-40171.9,40.0248], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[25.6959,0.0197582,-6.83009e-06,1.06938e-09,-6.24522e-14,-49102.8,-103.505], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC(C=O)OO +""", +) + +entry( + index = 441, + label = "C5H91-2,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.56086,0.0780409,-5.74863e-05,2.18761e-08,-3.39924e-12,-17485.1,26.6589], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[25.0741,0.024438,-8.40705e-06,1.31038e-09,-7.62382e-14,-25187.1,-93.8668], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(CCCOO)OO +""", +) + +entry( + index = 442, + label = "C5H92-1,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42923,0.0733174,-5.05533e-05,1.77709e-08,-2.53421e-12,-18921.3,22.6144], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[24.6778,0.0247897,-8.53168e-06,1.33018e-09,-7.7405e-14,-26400.9,-91.8794], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C[CH]COO)OO +""", +) + +entry( + index = 443, + label = "C4H71-2,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {2,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3928,0.0770376,-7.30091e-05,3.528e-08,-6.67481e-12,-16905.8,21.4225], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[22.7731,0.0175034,-5.66457e-06,8.47219e-10,-4.78921e-14,-22751.5,-83.737], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +[CH2]C(OO)C(C)OO +""", +) + +entry( + index = 444, + label = "NEOC5H10OOH-O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12491,0.0751548,-4.3935e-05,1.09212e-08,-8.06704e-13,-25745.9,24.7165], Tmin=(200,'K'), Tmax=(2038,'K')), + NASAPolynomial(coeffs=[24.3461,0.0284841,-1.05961e-05,1.74545e-09,-1.05655e-13,-33534.8,-95.8566], Tmin=(2038,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +914. +CC(C)(CO[O])COO +""", +) + +entry( + index = 445, + label = "C5H92-5OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {16,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.76945,0.0600153,-3.72031e-05,1.14551e-08,-1.39226e-12,-16124.4,23.8819], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[18.8657,0.0233222,-8.01684e-06,1.24883e-09,-7.26245e-14,-22413,-69.1317], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC=CCCOO +""", +) + +entry( + index = 446, + label = "C5H9C-B,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7189,0.0821702,-6.41039e-05,2.57116e-08,-4.18873e-12,-20437.5,23.2641], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[27.1089,0.0225602,-7.73503e-06,1.20364e-09,-6.99694e-14,-28617.5,-106.749], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C)([CH]COO)OO +""", +) + +entry( + index = 447, + label = "DC5H10OOH-BO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.60289,0.0861878,-6.89693e-05,2.84213e-08,-4.7463e-12,-26878.6,26.8317], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[27.0053,0.0229517,-7.84494e-06,1.21831e-09,-7.07267e-14,-35282.5,-108.169], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C)(CCOO)O[O] +""", +) + +entry( + index = 448, + label = "C4H72-1,2OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.18356,0.0588061,-4.69166e-05,1.98956e-08,-3.42539e-12,-19390.1,6.71096], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[21.6477,0.0184199,-5.97223e-06,8.94376e-10,-5.06033e-14,-24293.3,-74.7613], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14. +CC[C](COO)OO +""", +) + +entry( + index = 449, + label = "C5H9A-DOOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.584051,0.0661435,-4.64794e-05,1.71321e-08,-2.62129e-12,-16656.5,29.0021], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[19.1192,0.0231084,-7.94263e-06,1.23714e-09,-7.19377e-14,-23156.3,-70.6977], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(C)CCOO +""", +) + +entry( + index = 450, + label = "HOCH2O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 O u0 p2 c0 {1,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.82069,0.0247857,-1.66186e-05,4.79633e-09,-4.28088e-13,-22207.7,17.06], Tmin=(200,'K'), Tmax=(1377,'K')), + NASAPolynomial(coeffs=[11.6406,0.00572826,-2.05362e-06,3.29071e-10,-1.95188e-14,-25350.6,-30.7332], Tmin=(1377,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[O]OCO +""", +) + +entry( + index = 451, + label = "C5H10OOH3-1O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92124,0.0767602,-5.10112e-05,1.59643e-08,-1.8298e-12,-25548.7,22.7306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[27.1106,0.0234082,-8.1172e-06,1.27231e-09,-7.43222e-14,-34140.6,-108.093], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(CCO[O])OO +""", +) + +entry( + index = 452, + label = "AC5H10OOH-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00170898,0.0739903,-5.59518e-05,2.23367e-08,-3.67396e-12,-5870.93,33.4673], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[20.4731,0.0238769,-8.16265e-06,1.26681e-09,-7.34772e-14,-12772.9,-75.7172], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(CC)COO +""", +) + +entry( + index = 453, + label = "AC5H10OOH-C", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {4,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.28401,0.0648936,-4.13325e-05,1.29876e-08,-1.57178e-12,-7511.7,28.7557], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[19.6523,0.0243128,-8.25709e-06,1.27587e-09,-7.37792e-14,-14074.5,-70.6356], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C[CH]C(C)COO +""", +) + +entry( + index = 454, + label = "IC5KETCB", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.499341,0.0779929,-6.02226e-05,2.34361e-08,-3.65044e-12,-46424.4,29.3526], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[24.3081,0.0203117,-6.88557e-06,1.06414e-09,-6.15901e-14,-54389,-97.6241], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(=O)C(C)(C)OO +""", +) + +entry( + index = 455, + label = "C3KET12", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.03883,0.053418,-4.47684e-05,1.94652e-08,-3.45055e-12,-37030.9,25.6511], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[17.0188,0.0132097,-4.67055e-06,7.41412e-10,-4.3687e-14,-42357.3,-59.2616], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12 +Ketohydroperoxide thermo updated from C2-5NEW5.DAT file by JB 30/9/13. +CC(C=O)OO +""", +) + +entry( + index = 456, + label = "NC5KET15", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,D} {17,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.63079,0.0636042,-3.8005e-05,1.00772e-08,-8.15256e-13,-40220.1,22.7069], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[22.2257,0.0226347,-7.79348e-06,1.21574e-09,-7.07808e-14,-47426.6,-84.1025], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +O=CCCCCOO +""", +) + +entry( + index = 457, + label = "CH3COC3H6O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {4,S} {16,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u1 p2 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.5646,0.0518213,-2.70331e-05,5.19426e-09,1.695e-14,-27344.9,15.8031], Tmin=(200,'K'), Tmax=(1383,'K')), + NASAPolynomial(coeffs=[19.5246,0.0208859,-7.23257e-06,1.13238e-09,-6.60902e-14,-33492.6,-72.1145], Tmin=(1383,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC([O])C(C)=O +""", +) + +entry( + index = 458, + label = "C4H71-4OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.31653,0.0516546,-3.47311e-05,1.20406e-08,-1.71651e-12,-11795.6,24.6385], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[15.9871,0.0186028,-6.40003e-06,9.97532e-10,-5.80334e-14,-17035.3,-54.6227], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CCCOO +""", +) + +entry( + index = 459, + label = "CH2COHCH2OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {11,S} +6 O u0 p2 c0 {4,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.389823,0.0701531,-7.42037e-05,3.84181e-08,-7.63556e-12,-30788,28.6874], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[18.7971,0.0112783,-3.90789e-06,6.12065e-10,-3.57305e-14,-36115.5,-69.4914], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(O)COO +""", +) + +entry( + index = 460, + label = "TQC4H7OHIO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {17,S} +7 O u0 p2 c0 {2,S} {16,S} +8 O u0 p2 c0 {5,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.17336,0.0794006,-6.51166e-05,2.62036e-08,-4.13406e-12,-48494.3,17.7867], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[28.2565,0.016697,-5.67315e-06,8.7835e-10,-5.0909e-14,-56601.7,-115.148], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)(OO)C(O)O[O] +""", +) + +entry( + index = 461, + label = "C4H72-2,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.62094,0.0621035,-5.17539e-05,2.28869e-08,-4.09253e-12,-21183.8,7.27127], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[21.9867,0.0183477,-5.993e-06,9.02223e-10,-5.1242e-14,-26303.9,-78.6457], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +C[C](OO)C(C)OO +""", +) + +entry( + index = 462, + label = "AC5H10OOH-AO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.5638,0.0829799,-6.44672e-05,2.61513e-08,-4.3376e-12,-24027.1,29.6267], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[25.1247,0.0247883,-8.52049e-06,1.32729e-09,-7.71886e-14,-31898.9,-95.7993], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(CO[O])COO +""", +) + +entry( + index = 463, + label = "AC5H10OOH-CO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {2,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88095,0.085473,-7.05749e-05,3.03433e-08,-5.26291e-12,-26209.5,26.1752], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.4673,0.0239655,-8.11944e-06,1.25251e-09,-7.23427e-14,-33723.4,-98.1622], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(COO)C(C)O[O] +""", +) + +entry( + index = 464, + label = "TQC4H8OI", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 O u1 p2 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.0745748,0.07465,-6.42255e-05,2.80909e-08,-4.87692e-12,-24718.3,29.4512], Tmin=(200,'K'), Tmax=(1411,'K')), + NASAPolynomial(coeffs=[21.3201,0.018049,-6.06124e-06,9.29741e-10,-5.34977e-14,-31296.7,-82.0047], Tmin=(1411,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)(C[O])OO +""", +) + +entry( + index = 466, + label = "CdCCJCdCOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u1 p0 c0 {3,S} {11,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.91175,0.0669362,-5.71603e-05,2.48754e-08,-4.33244e-12,1964.42,41.7454], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[16.7466,0.0158357,-5.44955e-06,8.49881e-10,-4.94743e-14,-4309.73,-61.9379], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/6/95 Z&B. +[CH2]C=CC=CO +""", +) + +entry( + index = 467, + label = "C4H5-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {4,S} +4 C u1 p0 c0 {3,S} {5,S} {6,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31011,0.0283747,-1.63837e-05,4.46252e-09,-4.30511e-13,35584.3,14.9106], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[10.3231,0.0117626,-4.00005e-06,6.18728e-10,-3.58084e-14,32586.1,-28.8794], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +CC#C[CH2] +""", +) + +entry( + index = 469, + label = "L-C6H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {9,S} +6 C u0 p0 c0 {4,T} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.295902,0.0580533,-6.77668e-05,4.33768e-08,-1.14189e-11,60001.4,22.319], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.7152,0.0138397,-4.37654e-06,3.15416e-10,4.6619e-14,57031.1,-39.4646], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +H6W/94. +C#CC=CC#C +""", +) + +entry( + index = 470, + label = "C5H10OOH1-4O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {1,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.92124,0.0767602,-5.10112e-05,1.59643e-08,-1.8298e-12,-25548.7,22.7306], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[27.1106,0.0234082,-8.1172e-06,1.27231e-09,-7.43222e-14,-34140.6,-108.093], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CCCOO)O[O] +""", +) + +entry( + index = 471, + label = "C5H92-3,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76788,0.0747668,-5.4178e-05,2.01841e-08,-3.04868e-12,-21082.3,19.2562], Tmin=(200,'K'), Tmax=(1418,'K')), + NASAPolynomial(coeffs=[25.107,0.0240686,-8.20467e-06,1.27103e-09,-7.36339e-14,-28359.1,-94.9638], Tmin=(1418,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[CH]C(OO)C(C)OO +""", +) + +entry( + index = 472, + label = "CHOCH2CH2CH2CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,D} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.41522,0.0472024,-1.66453e-05,-2.39549e-09,1.83815e-12,-22114.8,17.7035], Tmin=(200,'K'), Tmax=(1489,'K')), + NASAPolynomial(coeffs=[19.2273,0.0211349,-7.32089e-06,1.14667e-09,-6.69508e-14,-28586.7,-70.8965], Tmin=(1489,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4. +[O]CCCCC=O +""", +) + +entry( + index = 473, + label = "C3H51-2,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {13,S} +7 O u0 p2 c0 {4,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5562,0.0613504,-5.23205e-05,2.28208e-08,-4.02232e-12,-13135.3,22.1044], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[21.2378,0.013952,-4.94539e-06,7.86381e-10,-4.63926e-14,-19286.5,-76.9637], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +8/26/3 THRM. +[CH2]C(COO)OO +""", +) + +entry( + index = 474, + label = "C5H92-4OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {5,D} {16,S} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.10664,0.0770652,-6.01782e-05,2.37846e-08,-3.77299e-12,-16121.7,34.5219], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[22.2715,0.0199891,-6.7876e-06,1.05005e-09,-6.0813e-14,-23909.8,-90.0214], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC=CC(C)OO +""", +) + +entry( + index = 475, + label = "C2H4OCH(CH3)CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.17102,0.0552253,-3.48046e-05,1.07471e-08,-1.26265e-12,-25463.5,16.0764], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[18.776,0.0209364,-7.11851e-06,1.10073e-09,-6.36813e-14,-31056.1,-68.4257], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +14. +CC([O])C(C)C=O +""", +) + +entry( + index = 476, + label = "C5H92-3,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42923,0.0733174,-5.05533e-05,1.77709e-08,-2.53421e-12,-18921.3,22.6144], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[24.6778,0.0247897,-8.53168e-06,1.33018e-09,-7.7405e-14,-26400.9,-91.8794], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[CH]C(CCOO)OO +""", +) + +entry( + index = 477, + label = "AC5H10OOH-D", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00170898,0.0739903,-5.59518e-05,2.23367e-08,-3.67396e-12,-5870.93,33.4673], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[20.4731,0.0238769,-8.16265e-06,1.26681e-09,-7.34772e-14,-12772.9,-75.7172], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]CC(C)COO +""", +) + +entry( + index = 478, + label = "C4H71-3OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.50977,0.0685369,-5.75194e-05,2.43179e-08,-4.09788e-12,-11801.9,35.042], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[19.2985,0.0154534,-5.2546e-06,8.13772e-10,-4.7169e-14,-18500.3,-74.9927], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC(C)OO +""", +) + +entry( + index = 479, + label = "C5H9B-DOOH", + molecule = +""" +1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {3,S} {5,D} +5 C u0 p0 c0 {1,S} {4,D} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.549656,0.070499,-5.27826e-05,2.06471e-08,-3.33664e-12,-16463.6,28.7892], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[21.133,0.0215087,-7.42113e-06,1.15935e-09,-6.75687e-14,-23560.8,-81.5041], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)=CCOO +""", +) + +entry( + index = 480, + label = "C5H92-4,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.06621,0.0720274,-4.95956e-05,1.70909e-08,-2.31584e-12,-19252.3,19.9317], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[24.7515,0.024146,-8.18239e-06,1.26251e-09,-7.29352e-14,-26378.3,-91.1444], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[CH]CC(COO)OO +""", +) + +entry( + index = 481, + label = "C4H71-2,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.86723,0.0744877,-6.25573e-05,2.63559e-08,-4.38696e-12,-14859.5,26.634], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[23.9953,0.0171031,-5.6676e-06,8.62414e-10,-4.93737e-14,-21818.9,-89.9283], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +[CH2]C(CCOO)OO +""", +) + +entry( + index = 482, + label = "C5H9C-BOOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.04862,0.08267,-7.17942e-05,3.18245e-08,-5.62913e-12,-19038.3,34.1117], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[23.0089,0.0191356,-6.44358e-06,9.91225e-10,-5.71817e-14,-26610.3,-92.4108], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC(C)(C)OO +""", +) + +entry( + index = 483, + label = "C4H8OOH1-3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.62285,0.0629063,-4.88786e-05,1.94853e-08,-3.10968e-12,-23281.3,11.9093], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[22.5294,0.0179966,-5.8986e-06,8.9046e-10,-5.06833e-14,-29083.3,-82.9866], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(CCOO)O[O] +""", +) + +entry( + index = 484, + label = "C5H91-5OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.993374,0.0646025,-4.40192e-05,1.55375e-08,-2.26236e-12,-14715.7,27.8588], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[19.3103,0.0229913,-7.9127e-06,1.23359e-09,-7.17773e-14,-21224.7,-70.9826], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C=CCCCOO +""", +) + +entry( + index = 485, + label = "C5H9B-AOOH", + molecule = +""" +1 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.549656,0.070499,-5.27826e-05,2.06471e-08,-3.33664e-12,-16463.6,28.7892], Tmin=(200,'K'), Tmax=(1385,'K')), + NASAPolynomial(coeffs=[21.133,0.0215087,-7.42113e-06,1.15935e-09,-6.75687e-14,-23560.8,-81.5041], Tmin=(1385,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC=C(C)COO +""", +) + +entry( + index = 486, + label = "C5H9A-AOOH", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.566437,0.0751593,-5.92588e-05,2.44465e-08,-4.14012e-12,-14944.1,34.6236], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[21.2339,0.0214696,-7.41711e-06,1.15964e-09,-6.76214e-14,-22282.5,-81.5535], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(CC)COO +""", +) + +entry( + index = 487, + label = "CH2OC3H6CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.20341,0.0378489,-8.21632e-06,-4.45999e-09,1.69104e-12,-23421,3.88282], Tmin=(200,'K'), Tmax=(1670,'K')), + NASAPolynomial(coeffs=[15.4491,0.025883,-9.38195e-06,1.5192e-09,-9.08764e-14,-27363.2,-48.9349], Tmin=(1670,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C=O)CC[O] +""", +) + +entry( + index = 488, + label = "C5H91-2,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.91226,0.0795651,-6.1323e-05,2.44461e-08,-3.95034e-12,-19651.7,23.2188], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.5056,0.023699,-8.07033e-06,1.24935e-09,-7.23427e-14,-27135.3,-96.9349], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(OO)C(CC)OO +""", +) + +entry( + index = 489, + label = "IQC4H7OHT", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {1,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.589,0.0725591,-7.1408e-05,3.55251e-08,-6.84992e-12,-25724.1,12.3767], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[21.9946,0.0162011,-5.23758e-06,7.81898e-10,-4.41126e-14,-30738.4,-81.6614], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(C)(O)COO +""", +) + +entry( + index = 490, + label = "C5H9D-A,BOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.18667,0.0887251,-7.32632e-05,3.10459e-08,-5.30476e-12,-18842.3,31.2173], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[27.3248,0.0223513,-7.65731e-06,1.19092e-09,-6.92045e-14,-27355.9,-107.225], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]CC(C)(COO)OO +""", +) + +entry( + index = 491, + label = "C5H91-4,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.50133,0.0793141,-5.51609e-05,1.83964e-08,-2.32881e-12,-17513,26.433], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[27.5716,0.0226282,-7.85652e-06,1.23252e-09,-7.20427e-14,-26270.3,-108.648], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]CCC(COO)OO +""", +) + +entry( + index = 492, + label = "C5H93-1,2OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42923,0.0733174,-5.05533e-05,1.77709e-08,-2.53421e-12,-18921.3,22.6144], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[24.6778,0.0247897,-8.53168e-06,1.33018e-09,-7.7405e-14,-26400.9,-91.8794], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC[CH]C(COO)OO +""", +) + +entry( + index = 493, + label = "B-DC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.57208,0.0733363,-5.36914e-05,2.00361e-08,-2.9759e-12,-20780.8,46.0627], Tmin=(200,'K'), Tmax=(1426,'K')), + NASAPolynomial(coeffs=[15.9398,0.0234036,-7.80111e-06,1.19023e-09,-6.82188e-14,-27566,-63.1519], Tmin=(1426,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1(C)CCO1 +""", +) + +entry( + index = 494, + label = "C4H7O1-3OOH-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.80699,0.0870555,-8.07047e-05,3.73023e-08,-6.71892e-12,-27459.3,53.1942], Tmin=(200,'K'), Tmax=(1426,'K')), + NASAPolynomial(coeffs=[18.5731,0.0179855,-5.89151e-06,8.88341e-10,-5.04989e-14,-34533,-73.1375], Tmin=(1426,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +CC1OCC1OO +""", +) + +entry( + index = 495, + label = "C4H7O1-4OOH-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 O u0 p2 c0 {3,S} {4,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.95551,0.09006,-8.03663e-05,3.4352e-08,-5.72382e-12,-34992.1,64.9968], Tmin=(200,'K'), Tmax=(1318,'K')), + NASAPolynomial(coeffs=[10.2422,0.0268372,-8.94221e-06,1.11034e-09,-3.52804e-14,-38020.3,-23.3637], Tmin=(1318,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +OOC1CCOC1 +""", +) + +entry( + index = 496, + label = "C5H9OB-DOOH-A", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.52561,0.0853243,-6.713e-05,2.68114e-08,-4.26214e-12,-30885.6,47.0812], Tmin=(200,'K'), Tmax=(1420,'K')), + NASAPolynomial(coeffs=[20.999,0.0235749,-7.91024e-06,1.21256e-09,-6.9736e-14,-38796.5,-82.7788], Tmin=(1420,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1(CCO1)COO +""", +) + +entry( + index = 497, + label = "C5H10O2-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 O u0 p2 c0 {1,S} {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.83688,0.0900167,-8.09486e-05,3.71523e-08,-6.73312e-12,-19490.7,57.3459], Tmin=(200,'K'), Tmax=(1415,'K')), + NASAPolynomial(coeffs=[17.6695,0.0216741,-7.23761e-06,1.10546e-09,-6.34044e-14,-26800,-70.1762], Tmin=(1415,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC1OC1C +""", +) + +entry( + index = 498, + label = "TIC4H7Q2-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.48426,0.0661225,-5.27349e-05,2.18216e-08,-3.66789e-12,-19890.7,12.672], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[23.3849,0.018707,-6.44022e-06,1.00428e-09,-5.84468e-14,-26118.1,-87.661], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +5/ 6/96 THERM. +[CH2]C(C)(COO)OO +""", +) + +entry( + index = 499, + label = "C5H9O2-3OOH-5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.95212,0.0890845,-7.32339e-05,2.98425e-08,-4.76173e-12,-30028.1,44.5335], Tmin=(200,'K'), Tmax=(1436,'K')), + NASAPolynomial(coeffs=[23.731,0.0206752,-6.88444e-06,1.05045e-09,-6.02362e-14,-38436.3,-96.1946], Tmin=(1436,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1OC1CCOO +""", +) + +entry( + index = 500, + label = "C5H91-3,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.48775,0.0815272,-6.44013e-05,2.63444e-08,-4.35804e-12,-19563.5,25.0627], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.4681,0.0236307,-8.02474e-06,1.23995e-09,-7.17032e-14,-27063.6,-96.7606], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]CC(OO)C(C)OO +""", +) + +entry( + index = 501, + label = "C5H10O1-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.3877,0.0862948,-7.34566e-05,3.18221e-08,-5.43058e-12,-18064.9,60.9884], Tmin=(200,'K'), Tmax=(1445,'K')), + NASAPolynomial(coeffs=[16.1537,0.0222699,-7.20968e-06,1.07781e-09,-6.08828e-14,-25121.7,-61.8744], Tmin=(1445,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC1CCO1 +""", +) + +entry( + index = 502, + label = "C5H10O1-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.22385,0.0795281,-6.27918e-05,2.51187e-08,-3.99106e-12,-17615.2,51.5328], Tmin=(200,'K'), Tmax=(1424,'K')), + NASAPolynomial(coeffs=[17.6453,0.0217647,-7.28831e-06,1.11572e-09,-6.41056e-14,-24962.8,-69.4781], Tmin=(1424,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC1CO1 +""", +) + +entry( + index = 503, + label = "C5H10O1-4", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.99511,0.0848028,-6.84821e-05,2.79647e-08,-4.48602e-12,-27934.7,63.6835], Tmin=(200,'K'), Tmax=(1470,'K')), + NASAPolynomial(coeffs=[15.6838,0.0228597,-7.36869e-06,1.09856e-09,-6.19426e-14,-35236.5,-60.6987], Tmin=(1470,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1CCCO1 +""", +) + +entry( + index = 504, + label = "NC5KET13", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.00527,0.0657859,-4.36349e-05,1.39803e-08,-1.68002e-12,-42409.5,19.0078], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[22.5902,0.0217812,-7.38064e-06,1.13911e-09,-6.58296e-14,-49267.9,-86.5971], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(CC=O)OO +""", +) + +entry( + index = 505, + label = "C5H92-1,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {2,S} {4,S} {18,S} +6 O u0 p2 c0 {3,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43107,0.0725134,-4.53395e-05,1.29499e-08,-1.26535e-12,-16900.1,23.7844], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[26.3836,0.0238373,-8.31679e-06,1.30878e-09,-7.66591e-14,-25293.1,-101.119], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOC[CH]CCCOO +""", +) + +entry( + index = 506, + label = "IC5KETAB", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.276645,0.0819422,-6.36166e-05,2.46646e-08,-3.82375e-12,-42229.2,33.5973], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[25.4564,0.0201871,-7.02057e-06,1.10298e-09,-6.45488e-14,-50916.9,-103.885], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)(C=O)OO +""", +) + +entry( + index = 507, + label = "IC5KETAC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38365,0.0608703,-3.15373e-05,4.94037e-09,4.82023e-13,-43214.2,17.4831], Tmin=(200,'K'), Tmax=(1530,'K')), + NASAPolynomial(coeffs=[23.6202,0.0216575,-7.50494e-06,1.17597e-09,-6.86856e-14,-50890.2,-93.7965], Tmin=(1530,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C=O)C(C)OO +""", +) + +entry( + index = 508, + label = "NC4KET23", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {14,D} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.772138,0.0637997,-4.99093e-05,2.04982e-08,-3.48371e-12,-43096.6,29.0104], Tmin=(200,'K'), Tmax=(1386,'K')), + NASAPolynomial(coeffs=[19.5749,0.0182622,-6.41443e-06,1.01374e-09,-5.95495e-14,-49547.4,-71.5403], Tmin=(1386,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +CC(=O)C(C)OO +""", +) + +entry( + index = 509, + label = "NC4KET21", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {14,D} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.73128,0.0347416,-2.0038e-06,-1.06312e-08,3.51986e-12,-41953.9,2.64837], Tmin=(200,'K'), Tmax=(1530,'K')), + NASAPolynomial(coeffs=[20.9113,0.0176512,-6.32733e-06,1.01364e-09,-6.01084e-14,-48434,-79.1229], Tmin=(1530,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +CCC(=O)COO +""", +) + +entry( + index = 510, + label = "IC4H8OOH-IO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {3,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.23355,0.0563089,-3.15673e-05,7.79537e-09,-6.21665e-13,-22278.3,15.2623], Tmin=(200,'K'), Tmax=(1367,'K')), + NASAPolynomial(coeffs=[22.4665,0.0209351,-7.44324e-06,1.18589e-09,-7.00547e-14,-29449.5,-85.4241], Tmin=(1367,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +CC(CO[O])COO +""", +) + +entry( + index = 511, + label = "C5H9A-C,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.49499,0.0878483,-7.45628e-05,3.27307e-08,-5.76072e-12,-18177.3,29.7356], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[25.8537,0.0232543,-7.88336e-06,1.21662e-09,-7.02925e-14,-25821.6,-98.2791], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(C)C(COO)OO +""", +) + +entry( + index = 512, + label = "IC5KETDC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.39968,0.0923789,-7.9546e-05,3.4373e-08,-5.91011e-12,-40764.9,43.6007], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[25.9294,0.019387,-6.66456e-06,1.03969e-09,-6.05693e-14,-49834.6,-105.986], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C(C=O)OO +""", +) + +entry( + index = 513, + label = "NC5KET21", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {3,S} {17,D} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.197529,0.0792953,-6.01376e-05,2.26193e-08,-3.36573e-12,-41875.2,35.9472], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[24.5823,0.0202064,-6.87782e-06,1.06593e-09,-6.18172e-14,-50228.8,-96.4925], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCCC(=O)COO +""", +) + +entry( + index = 514, + label = "NC5KET23", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {4,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.459063,0.0823364,-6.692e-05,2.76548e-08,-4.58693e-12,-44025.7,36.181], Tmin=(200,'K'), Tmax=(1390,'K')), + NASAPolynomial(coeffs=[24.2608,0.0203282,-6.88576e-06,1.06357e-09,-6.15325e-14,-52106.4,-94.9417], Tmin=(1390,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(OO)C(C)=O +""", +) + +entry( + index = 515, + label = "NC5KET24", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {17,D} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70378,0.062214,-4.08904e-05,1.31907e-08,-1.60742e-12,-46241.1,15.8017], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[21.3558,0.0220059,-7.28286e-06,1.10611e-09,-6.32057e-14,-52344.6,-79.1469], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(=O)CC(C)OO +""", +) + +entry( + index = 516, + label = "NC5KET25", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {4,S} {17,D} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30376,0.0601763,-3.55337e-05,9.4996e-09,-7.96339e-13,-44048.6,19.6187], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[20.9052,0.0229956,-7.75343e-06,1.19263e-09,-6.87613e-14,-50467.8,-76.1624], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(=O)CCCOO +""", +) + +entry( + index = 517, + label = "C5H9D-A,AOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.23278,0.0851858,-6.84069e-05,2.85834e-08,-4.85432e-12,-16004.2,32.2275], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[25.439,0.0241065,-8.28741e-06,1.29112e-09,-7.50916e-14,-23953.6,-96.1601], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]CC(COO)COO +""", +) + +entry( + index = 518, + label = "TQC4H7OHIQ-P", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {2,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 O u0 p2 c0 {6,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36948,0.0796855,-6.74366e-05,2.82233e-08,-4.65271e-12,-40556.8,19.2726], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[28.1439,0.0163525,-5.54998e-06,8.58604e-10,-4.97359e-14,-48450.3,-111.573], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(C)(OO)C(O)OO +""", +) + +entry( + index = 519, + label = "IQC4H8OT", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {16,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.72212,0.0642865,-5.52809e-05,2.50037e-08,-4.53472e-12,-24311.1,12.1981], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[20.4824,0.0182967,-6.04413e-06,9.16381e-10,-5.22867e-14,-29428.7,-75.3563], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)([O])COO +""", +) + +entry( + index = 520, + label = "C5H91-2,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.91226,0.0795651,-6.1323e-05,2.44461e-08,-3.95034e-12,-19651.7,23.2188], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.5056,0.023699,-8.07033e-06,1.24935e-09,-7.23427e-14,-27135.3,-96.9349], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(CC(C)OO)OO +""", +) + +entry( + index = 521, + label = "IC3H5COHQ", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {1,S} {14,S} +7 O u0 p2 c0 {5,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.64361,0.0572485,-3.95908e-05,1.27776e-08,-1.47241e-12,-38010,17.7322], Tmin=(200,'K'), Tmax=(1504,'K')), + NASAPolynomial(coeffs=[20.7388,0.0158361,-5.27614e-06,8.05932e-10,-4.62682e-14,-44182.1,-79.424], Tmin=(1504,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)C(O)OO +""", +) + +entry( + index = 522, + label = "NEOC5H11O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.355226,0.0691131,-3.61243e-05,6.97537e-09,-9.54856e-14,-32338.9,26.1109], Tmin=(200,'K'), Tmax=(2019,'K')), + NASAPolynomial(coeffs=[20.1975,0.029738,-1.09931e-05,1.80338e-09,-1.08852e-13,-39516.6,-82.3754], Tmin=(2019,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC(C)(C)COO +""", +) + +entry( + index = 523, + label = "C4H7O1-2OOH-4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.03909,0.0770428,-6.78116e-05,2.87135e-08,-4.75634e-12,-25209.6,43.7179], Tmin=(200,'K'), Tmax=(1321,'K')), + NASAPolynomial(coeffs=[12.1805,0.0236602,-7.63821e-06,8.99675e-10,-2.40399e-14,-27607.4,-29.867], Tmin=(1321,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +OOCCC1CO1 +""", +) + +entry( + index = 524, + label = "C4H7O1-2OOH-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.5918,0.0775547,-6.80402e-05,2.98115e-08,-5.12685e-12,-27217.8,39.1709], Tmin=(200,'K'), Tmax=(1425,'K')), + NASAPolynomial(coeffs=[19.9394,0.016906,-5.62817e-06,8.58383e-10,-4.91993e-14,-34067.3,-78.6999], Tmin=(1425,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +CC(OO)C1CO1 +""", +) + +entry( + index = 525, + label = "NEOC5H9Q2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.90419,0.0768024,-4.67667e-05,1.25175e-08,-1.11212e-12,-17739.3,27.5076], Tmin=(200,'K'), Tmax=(2050,'K')), + NASAPolynomial(coeffs=[24.8113,0.0276462,-1.03018e-05,1.69885e-09,-1.02913e-13,-25666.3,-96.4119], Tmin=(2050,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(C)(COO)COO +""", +) + +entry( + index = 526, + label = "IC4KETIT", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.14244,0.0633841,-4.73085e-05,1.77145e-08,-2.67265e-12,-40936.7,23.4845], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[20.937,0.0171091,-6.01892e-06,9.52354e-10,-5.59926e-14,-47782,-82.7718], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/19/ 0 THERM. +CC(C)(C=O)OO +""", +) + +entry( + index = 527, + label = "C5H9O2-4OOH-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.69459,0.0949457,-7.98763e-05,3.34049e-08,-5.48568e-12,-32615.9,49.8789], Tmin=(200,'K'), Tmax=(1427,'K')), + NASAPolynomial(coeffs=[23.6121,0.0213802,-7.16433e-06,1.09773e-09,-6.3128e-14,-41463.5,-99.1051], Tmin=(1427,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1OC(C)C1OO +""", +) + +entry( + index = 528, + label = "CC5H10OOH-A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.379657,0.0761631,-6.15528e-05,2.62e-08,-4.52432e-12,-8062.11,29.7307], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[20.8189,0.0230417,-7.7556e-06,1.19094e-09,-6.85622e-14,-14598.8,-78.0917], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[CH2]C(C)C(C)OO +""", +) + +entry( + index = 529, + label = "A-AC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.01152,0.0832844,-6.78574e-05,2.80657e-08,-4.57849e-12,-16787.2,59.1579], Tmin=(200,'K'), Tmax=(1452,'K')), + NASAPolynomial(coeffs=[16.147,0.0224544,-7.31234e-06,1.09787e-09,-6.22123e-14,-23932.8,-62.4513], Tmin=(1452,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC1COC1 +""", +) + +entry( + index = 530, + label = "C4H8O1-4", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {4,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.28506,0.0504801,-2.51999e-05,3.65744e-09,3.94863e-13,-23006.7,41.9349], Tmin=(200,'K'), Tmax=(1361,'K')), + NASAPolynomial(coeffs=[14.2361,0.0181176,-6.46264e-06,1.03194e-09,-6.10557e-14,-29947.9,-55.2081], Tmin=(1361,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/22/95 THERM. +C1CCOC1 +""", +) + +entry( + index = 531, + label = "NEOC5H9O-OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.33879,0.0823095,-5.24635e-05,1.40859e-08,-1.00626e-12,-28763.1,50.4066], Tmin=(200,'K'), Tmax=(1429,'K')), + NASAPolynomial(coeffs=[23.4301,0.0226474,-7.84731e-06,1.22995e-09,-7.18634e-14,-38637.8,-100.093], Tmin=(1429,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1(COO)COC1 +""", +) + +entry( + index = 532, + label = "NEO-C5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.80125,0.0719986,-4.12061e-05,8.52948e-09,2.15532e-14,-18591.8,51.3449], Tmin=(200,'K'), Tmax=(1465,'K')), + NASAPolynomial(coeffs=[18.8696,0.0218446,-7.48657e-06,1.16574e-09,-6.78305e-14,-27653.8,-83.3848], Tmin=(1465,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1(C)COC1 +""", +) + +entry( + index = 533, + label = "C5H93-1,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {2,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42923,0.0733174,-5.05533e-05,1.77709e-08,-2.53421e-12,-18921.3,22.6144], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[24.6778,0.0247897,-8.53168e-06,1.33018e-09,-7.7405e-14,-26400.9,-91.8794], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC([CH]CCOO)OO +""", +) + +entry( + index = 534, + label = "C5H9O1-4OOH-2", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.18085,0.108786,-9.86756e-05,4.49208e-08,-8.03088e-12,-39801.3,72.6761], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[21.726,0.0234146,-7.86188e-06,1.20572e-09,-6.93654e-14,-49050.9,-88.3591], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1CC(CO1)OO +""", +) + +entry( + index = 535, + label = "C5H9O1-4OOH-5", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.29661,0.104959,-9.00893e-05,3.89844e-08,-6.6882e-12,-37638.3,75.2774], Tmin=(200,'K'), Tmax=(1411,'K')), + NASAPolynomial(coeffs=[21.3868,0.0242467,-8.26745e-06,1.28123e-09,-7.42528e-14,-47241.1,-86.0552], Tmin=(1411,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOCC1CCCO1 +""", +) + +entry( + index = 536, + label = "C5H9O1-2OOH-5", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {7,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.91503,0.086372,-6.80859e-05,2.66151e-08,-4.08265e-12,-27929.8,45.8804], Tmin=(200,'K'), Tmax=(1425,'K')), + NASAPolynomial(coeffs=[23.1522,0.0215717,-7.27788e-06,1.12022e-09,-6.46249e-14,-36375.4,-92.3673], Tmin=(1425,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOCCCC1CO1 +""", +) + +entry( + index = 537, + label = "C5H9O1-5OOH-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.63082,0.10654,-8.95954e-05,3.77712e-08,-6.32249e-12,-39749.9,71.8166], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[22.4619,0.0242252,-8.36381e-06,1.30713e-09,-7.6201e-14,-50010.2,-97.6836], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOC1CCCOC1 +""", +) + +entry( + index = 538, + label = "QCYC(CCOC)OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.091,0.0802657,-6.69756e-05,2.79282e-08,-4.60982e-12,-51252.9,41.1897], Tmin=(200,'K'), Tmax=(1411,'K')), + NASAPolynomial(coeffs=[22.086,0.0183744,-6.29479e-06,9.78788e-10,-5.68621e-14,-58965.2,-86.4964], Tmin=(1411,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC1(COC1O)OO +""", +) + +entry( + index = 539, + label = "C5H91-3,5OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u1 p0 c0 {3,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.50133,0.0793141,-5.51609e-05,1.83964e-08,-2.32881e-12,-17513,26.433], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[27.5716,0.0226282,-7.85652e-06,1.23252e-09,-7.20427e-14,-26270.3,-108.648], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]CC(CCOO)OO +""", +) + +entry( + index = 540, + label = "C4H72-1,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4467,0.0728736,-6.26626e-05,2.7308e-08,-4.77166e-12,-14446.7,30.998], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[20.9572,0.0206411,-8.38936e-06,1.53961e-09,-1.00463e-13,-20492.2,-71.3195], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +OOC[CH]CCOO +""", +) + +entry( + index = 541, + label = "C5H9C-A,BOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.7189,0.0821702,-6.41039e-05,2.57116e-08,-4.18873e-12,-20437.5,23.9536], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[27.1089,0.0225602,-7.73503e-06,1.20364e-09,-6.99694e-14,-28617.5,-106.06], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[CH]C(C)(COO)OO +""", +) + +entry( + index = 542, + label = "C5H9A-A,BOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74209,0.0872007,-7.13939e-05,3.00233e-08,-5.09932e-12,-18979.9,28.5435], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[27.4649,0.0222841,-7.64481e-06,1.19002e-09,-6.9193e-14,-27402,-107.848], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(CC)(COO)OO +""", +) + +entry( + index = 543, + label = "C5H9A-B,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74209,0.0872007,-7.13939e-05,3.00233e-08,-5.09932e-12,-18979.9,28.5435], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[27.4649,0.0222841,-7.64481e-06,1.19002e-09,-6.9193e-14,-27402,-107.848], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(C)(CCOO)OO +""", +) + +entry( + index = 544, + label = "AC5H11O2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.383098,0.0775293,-5.71652e-05,2.2267e-08,-3.58721e-12,-30589.2,32.9686], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[21.0464,0.0259225,-8.86504e-06,1.37612e-09,-7.98291e-14,-37903.4,-81.6164], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)COO +""", +) + +entry( + index = 545, + label = "C5H9A-COOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.23219,0.0831069,-6.96695e-05,2.98091e-08,-5.11291e-12,-16666.6,39.3337], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[22.1763,0.0202998,-6.93528e-06,1.07654e-09,-6.24713e-14,-24506.1,-89.6059], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=C(C)C(C)OO +""", +) + +entry( + index = 546, + label = "C5H9D-B,COOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12165,0.0893553,-7.69754e-05,3.38931e-08,-5.95683e-12,-21169.9,24.1323], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[27.8586,0.0213922,-7.2172e-06,1.11104e-09,-6.41066e-14,-29257.8,-111.201], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(OO)C(C)(C)OO +""", +) + +entry( + index = 547, + label = "C5H9O1-2OOH-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.63459,0.0837429,-6.46449e-05,2.45435e-08,-3.63638e-12,-30244.4,38.101], Tmin=(200,'K'), Tmax=(1422,'K')), + NASAPolynomial(coeffs=[24.0742,0.021005,-7.12966e-06,1.10196e-09,-6.37577e-14,-38690.6,-98.6615], Tmin=(1422,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC(OO)C1CO1 +""", +) + +entry( + index = 548, + label = "C4H8O1-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.42033,0.0579309,-4.30236e-05,1.6668e-08,-2.64714e-12,-15395.1,36.6425], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[13.9197,0.0185551,-6.36014e-06,9.88845e-10,-5.74275e-14,-20945.3,-50.6788], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 3/ 0 THERM. +CCC1CO1 +""", +) + +entry( + index = 549, + label = "C5H9OA-BOOH-A", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.90416,0.0828867,-6.64999e-05,2.72222e-08,-4.44711e-12,-30039,39.8117], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[21.7023,0.022612,-7.58982e-06,1.16366e-09,-6.69308e-14,-37586.9,-84.9179], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC1(COO)CO1 +""", +) + +entry( + index = 550, + label = "C5H9OA-BOOH-D", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.90416,0.0828867,-6.64999e-05,2.72222e-08,-4.44711e-12,-30039,39.8117], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[21.7023,0.022612,-7.58982e-06,1.16366e-09,-6.69308e-14,-37586.9,-84.9179], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1(CCOO)CO1 +""", +) + +entry( + index = 551, + label = "C5H9A-B,COOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {1,S} {8,S} +7 O u0 p2 c0 {2,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.12165,0.0893553,-7.69754e-05,3.38931e-08,-5.95683e-12,-21169.9,24.8217], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[27.8586,0.0213922,-7.2172e-06,1.11104e-09,-6.41066e-14,-29257.8,-110.512], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(C)(OO)C(C)OO +""", +) + +entry( + index = 552, + label = "C5H9OA-DOOH-C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.2223,0.111938,-0.000102203,4.66371e-08,-8.33865e-12,-38656.8,78.1343], Tmin=(200,'K'), Tmax=(1418,'K')), + NASAPolynomial(coeffs=[21.7584,0.0233472,-7.83108e-06,1.20022e-09,-6.90208e-14,-48187.7,-88.3811], Tmin=(1418,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1COCC1OO +""", +) + +entry( + index = 553, + label = "C5H9OB-COOH-D", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03627,0.0844316,-6.63448e-05,2.5862e-08,-3.95367e-12,-32095.4,38.4622], Tmin=(200,'K'), Tmax=(1427,'K')), + NASAPolynomial(coeffs=[23.366,0.0212968,-7.16312e-06,1.10028e-09,-6.33839e-14,-40321.4,-96.2545], Tmin=(1427,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1(C)OC1COO +""", +) + +entry( + index = 554, + label = "C5H9OB-COOH-A", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03627,0.0844316,-6.63448e-05,2.5862e-08,-3.95367e-12,-32095.4,39.1517], Tmin=(200,'K'), Tmax=(1427,'K')), + NASAPolynomial(coeffs=[23.366,0.0212968,-7.16312e-06,1.10028e-09,-6.33839e-14,-40321.4,-95.565], Tmin=(1427,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1OC1(C)COO +""", +) + +entry( + index = 555, + label = "C5H9OA-COOH-D", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.12801,0.105723,-9.50366e-05,4.28441e-08,-7.59517e-12,-28985.7,68.9716], Tmin=(200,'K'), Tmax=(1416,'K')), + NASAPolynomial(coeffs=[22.2283,0.0227381,-7.66671e-06,1.1792e-09,-6.798e-14,-38155.7,-89.5004], Tmin=(1416,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1COC1COO +""", +) + +entry( + index = 556, + label = "C3H5O1-3OOH-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.43959,0.0716533,-7.15032e-05,3.51738e-08,-6.63683e-12,-22725,45.6394], Tmin=(200,'K'), Tmax=(1434,'K')), + NASAPolynomial(coeffs=[14.4493,0.0136373,-4.25837e-06,6.20006e-10,-3.43452e-14,-27737.2,-50.6099], Tmin=(1434,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/13 THER. +OOC1COC1 +""", +) + +entry( + index = 557, + label = "C4H7O1-3OOH-4", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {4,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.87404,0.083304,-7.0022e-05,2.93119e-08,-4.84389e-12,-26013.3,67.7644], Tmin=(200,'K'), Tmax=(1414,'K')), + NASAPolynomial(coeffs=[19.2855,0.0185951,-6.36387e-06,9.88877e-10,-5.74229e-14,-33995.1,-64.9804], Tmin=(1414,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +OOCC1CCO1 +""", +) + +entry( + index = 558, + label = "DC5H10OOH-AO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.5638,0.0829799,-6.44672e-05,2.61513e-08,-4.3376e-12,-24027.1,29.6267], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[25.1247,0.0247883,-8.52049e-06,1.32729e-09,-7.71886e-14,-31898.9,-95.7993], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CCOO)CO[O] +""", +) + +entry( + index = 559, + label = "C4H71-1,2OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {6,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.61035,0.0684395,-6.15662e-05,2.87533e-08,-5.31973e-12,-18028.5,12.2919], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[22.5557,0.0176225,-5.69122e-06,8.49882e-10,-4.79867e-14,-23330.5,-80.8627], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14. +CCC([CH]OO)OO +""", +) + +entry( + index = 560, + label = "C5H9C-AOOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0133188,0.0692568,-5.06647e-05,1.94154e-08,-3.06921e-12,-16025.4,31.76], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[19.5116,0.0227723,-7.8263e-06,1.21895e-09,-7.08784e-14,-22737.7,-72.8225], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C=CC(C)COO +""", +) + +entry( + index = 561, + label = "TQC4H7OHTO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {1,S} {16,S} +7 O u0 p2 c0 {2,S} {17,S} +8 O u0 p2 c0 {5,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.17336,0.0794006,-6.51166e-05,2.62036e-08,-4.13406e-12,-48494.3,17.7867], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[28.2565,0.016697,-5.67315e-06,8.7835e-10,-5.0909e-14,-56601.7,-115.148], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)(O[O])C(O)OO +""", +) + +entry( + index = 562, + label = "C5H9OA-DOOH-A", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.2378,0.107917,-9.36515e-05,4.0876e-08,-7.05929e-12,-36515.1,80.2225], Tmin=(200,'K'), Tmax=(1412,'K')), + NASAPolynomial(coeffs=[21.3404,0.0242806,-8.27822e-06,1.28285e-09,-7.43449e-14,-46337.1,-85.6057], Tmin=(1412,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOCC1CCOC1 +""", +) + +entry( + index = 563, + label = "C5H9D-A,COOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {2,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.18807,0.0856912,-7.20712e-05,3.14355e-08,-5.50794e-12,-18332.8,26.4408], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[25.8515,0.0232106,-7.85812e-06,1.21162e-09,-6.99578e-14,-25786.5,-98.0164], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(OO)C(C)COO +""", +) + +entry( + index = 564, + label = "C4H71-3,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {2,S} {14,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.86723,0.0744877,-6.25573e-05,2.63559e-08,-4.38696e-12,-14859.5,26.634], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[23.9953,0.0171031,-5.6676e-06,8.62414e-10,-4.93737e-14,-21818.9,-89.9283], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14. +[CH2]CC(COO)OO +""", +) + +entry( + index = 565, + label = "C5H9B-A,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.46596,0.0676843,-4.27292e-05,1.3453e-08,-1.68677e-12,-19181.9,19.3441], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[24.0002,0.0254913,-8.80098e-06,1.37501e-09,-8.01263e-14,-26342.2,-86.8414], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[C](CCOO)COO +""", +) + +entry( + index = 566, + label = "C5H9B-A,COOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.91847,0.0717473,-5.23911e-05,2.01979e-08,-3.22159e-12,-21447.8,14.795], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[24.8562,0.0240431,-8.14702e-06,1.25724e-09,-7.26467e-14,-28275.7,-91.9118], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[C](COO)C(C)OO +""", +) + +entry( + index = 567, + label = "C5H9C-A,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.63831,0.0761674,-4.75989e-05,1.35365e-08,-1.35802e-12,-17430.1,32.9746], Tmin=(200,'K'), Tmax=(1681,'K')), + NASAPolynomial(coeffs=[23.5258,0.0277182,-1.00795e-05,1.6365e-09,-9.81023e-14,-24804.5,-84.8276], Tmin=(1681,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC([CH]COO)COO +""", +) + +entry( + index = 568, + label = "C5H9A-A,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.23278,0.0851858,-6.84069e-05,2.85834e-08,-4.85432e-12,-16004.2,32.917], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[25.439,0.0241065,-8.28741e-06,1.29112e-09,-7.50916e-14,-23953.6,-95.4706], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(CCOO)COO +""", +) + +entry( + index = 569, + label = "C5H92-1,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {3,S} {18,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42923,0.0733174,-5.05533e-05,1.77709e-08,-2.53421e-12,-18921.3,22.6144], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[24.6778,0.0247897,-8.53168e-06,1.33018e-09,-7.7405e-14,-26400.9,-91.8794], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC([CH]COO)OO +""", +) + +entry( + index = 570, + label = "C5H9B-C,DOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +5 C u1 p0 c0 {1,S} {3,S} {4,S} +6 O u0 p2 c0 {1,S} {9,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.91847,0.0717473,-5.23911e-05,2.01979e-08,-3.22159e-12,-21447.8,13.416], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[24.8562,0.0240431,-8.14702e-06,1.25724e-09,-7.26467e-14,-28275.7,-93.2907], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[C](C)C(COO)OO +""", +) + +entry( + index = 571, + label = "C4H8OOH1-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {3,S} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.38642,0.0494794,-3.11731e-05,9.34789e-09,-9.92349e-13,-4340.49,16.5183], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[17.5958,0.0178823,-5.84602e-06,8.80852e-10,-5.00663e-14,-9316.09,-60.1626], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +C[CH]CCOO +""", +) + +entry( + index = 572, + label = "C5H9O1-3OOH-4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.67709,0.0925192,-7.56246e-05,3.08656e-08,-4.96975e-12,-30517.9,51.9808], Tmin=(200,'K'), Tmax=(1421,'K')), + NASAPolynomial(coeffs=[22.9239,0.0222245,-7.5093e-06,1.15689e-09,-6.67794e-14,-39314.9,-93.8427], Tmin=(1421,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(OO)C1CCO1 +""", +) + +entry( + index = 573, + label = "C5H9O1-4OOH-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.18085,0.108786,-9.86756e-05,4.49208e-08,-8.03088e-12,-39801.3,72.6761], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[21.726,0.0234146,-7.86188e-06,1.20572e-09,-6.93654e-14,-49050.9,-88.3591], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1OCCC1OO +""", +) + +entry( + index = 574, + label = "C4H8OOH1-4O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {4,S} {16,S} +7 O u0 p2 c0 {5,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 O u1 p2 c0 {6,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.66005,0.0567747,-4.09135e-05,1.53804e-08,-2.33839e-12,-21528.5,8.66614], Tmin=(200,'K'), Tmax=(1401,'K')), + NASAPolynomial(coeffs=[21.0566,0.0193146,-6.27532e-06,9.41232e-10,-5.33169e-14,-26645.7,-73.3584], Tmin=(1401,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12. +[O]OCCCCOO +""", +) + +entry( + index = 575, + label = "C5H9OA-COOH-B", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.50836,0.104136,-9.72241e-05,4.52697e-08,-8.20509e-12,-32116,59.1863], Tmin=(200,'K'), Tmax=(1427,'K')), + NASAPolynomial(coeffs=[22.4139,0.0215061,-7.0136e-06,1.05421e-09,-5.97909e-14,-40439.3,-90.4376], Tmin=(1427,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1OCC1(C)OO +""", +) + +entry( + index = 576, + label = "C5H9OB-DOOH-C", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.01431,0.0855622,-6.67458e-05,2.61563e-08,-4.06383e-12,-33073.9,42.2585], Tmin=(200,'K'), Tmax=(1416,'K')), + NASAPolynomial(coeffs=[22.3011,0.0228353,-7.73563e-06,1.19366e-09,-6.89722e-14,-41340.7,-92.1483], Tmin=(1416,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1(C)OCC1OO +""", +) + +entry( + index = 577, + label = "C5H9O2-4OOH-1", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.54952,0.0955182,-8.0162e-05,3.35588e-08,-5.52327e-12,-30361.1,56.4175], Tmin=(200,'K'), Tmax=(1429,'K')), + NASAPolynomial(coeffs=[22.6535,0.0220609,-7.36975e-06,1.12674e-09,-6.46941e-14,-39161.6,-91.9654], Tmin=(1429,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1CC(COO)O1 +""", +) + +entry( + index = 578, + label = "C2H4O1-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75905,-0.00944122,8.03097e-05,-1.00808e-07,4.00399e-11,-7560.81,7.84975], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.48876,0.0120462,-4.33369e-06,7.00283e-10,-4.19491e-14,-9180.43,-7.07996], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 8/88. +C1CO1 +""", +) + +entry( + index = 579, + label = "C5H9O2-3OOH-1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {2,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.95212,0.0890845,-7.32339e-05,2.98425e-08,-4.76173e-12,-30028.1,44.5335], Tmin=(200,'K'), Tmax=(1436,'K')), + NASAPolynomial(coeffs=[23.731,0.0206752,-6.88444e-06,1.05045e-09,-6.02362e-14,-38436.3,-96.1946], Tmin=(1436,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC1OC1COO +""", +) + +entry( + index = 580, + label = "C5H9B-A,AOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {5,S} {6,S} {15,S} {16,S} +3 C u0 p0 c0 {5,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {2,S} {3,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.46596,0.0676843,-4.27292e-05,1.3453e-08,-1.68677e-12,-19181.9,18.6546], Tmin=(200,'K'), Tmax=(1392,'K')), + NASAPolynomial(coeffs=[24.0002,0.0254913,-8.80098e-06,1.37501e-09,-8.01263e-14,-26342.2,-87.5309], Tmin=(1392,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC[C](COO)COO +""", +) + +entry( + index = 581, + label = "C4H72-1OOH", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {13,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.29755,0.0559252,-4.0889e-05,1.54881e-08,-2.42412e-12,-11604.7,24.3621], Tmin=(200,'K'), Tmax=(1381,'K')), + NASAPolynomial(coeffs=[18.0123,0.0170341,-5.89884e-06,9.23962e-10,-5.3954e-14,-17458.5,-65.521], Tmin=(1381,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC=CCOO +""", +) + +entry( + index = 582, + label = "C4H72-3,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {3,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.70892,0.0663785,-4.79787e-05,1.67756e-08,-2.23855e-12,-16496.5,23.3313], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[23.4794,0.0178307,-5.98251e-06,9.18229e-10,-5.28933e-14,-23532.5,-87.9192], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14. +C[CH]C(COO)OO +""", +) + +entry( + index = 583, + label = "C5H9O1-3OOH-5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.55071,0.0929081,-7.49705e-05,3.02211e-08,-4.80853e-12,-28256.1,57.9511], Tmin=(200,'K'), Tmax=(1421,'K')), + NASAPolynomial(coeffs=[22.1703,0.022876,-7.73631e-06,1.19254e-09,-6.8863e-14,-37150.3,-88.7114], Tmin=(1421,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOCCC1CCO1 +""", +) + +entry( + index = 584, + label = "C5H9OA-BOOH-C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.448273,0.0790873,-5.9708e-05,2.24184e-08,-3.31049e-12,-32378.4,31.2503], Tmin=(200,'K'), Tmax=(1417,'K')), + NASAPolynomial(coeffs=[23.2823,0.021634,-7.33435e-06,1.13243e-09,-6.54655e-14,-40248.8,-95.1976], Tmin=(1417,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(OO)C1(C)CO1 +""", +) + +entry( + index = 585, + label = "C5H9O1-2OOH-4", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.63459,0.0837429,-6.46449e-05,2.45435e-08,-3.63638e-12,-30244.4,38.101], Tmin=(200,'K'), Tmax=(1422,'K')), + NASAPolynomial(coeffs=[24.0742,0.021005,-7.12966e-06,1.10196e-09,-6.37577e-14,-38690.6,-98.6615], Tmin=(1422,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CC1CO1)OO +""", +) + +entry( + index = 586, + label = "C5H9OC-DOOH-A", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.57472,0.0950201,-8.14529e-05,3.48249e-08,-5.85417e-12,-28446.4,52.6543], Tmin=(200,'K'), Tmax=(1424,'K')), + NASAPolynomial(coeffs=[23.4533,0.0211267,-7.08309e-06,1.08555e-09,-6.24351e-14,-37120.4,-94.5207], Tmin=(1424,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(COO)C1CO1 +""", +) + +entry( + index = 587, + label = "C5H9O1-3OOH-2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.67709,0.0925192,-7.56246e-05,3.08656e-08,-4.96975e-12,-30517.9,51.9808], Tmin=(200,'K'), Tmax=(1421,'K')), + NASAPolynomial(coeffs=[22.9239,0.0222245,-7.5093e-06,1.15689e-09,-6.67794e-14,-39314.9,-93.8427], Tmin=(1421,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC1OCC1OO +""", +) + +entry( + index = 588, + label = "C5H9OA-DOOH-B", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.3631,0.104932,-9.32716e-05,4.15749e-08,-7.27559e-12,-39678.8,69.3063], Tmin=(200,'K'), Tmax=(1424,'K')), + NASAPolynomial(coeffs=[21.5643,0.0231722,-7.69883e-06,1.17234e-09,-6.71124e-14,-48674.5,-86.8606], Tmin=(1424,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1(CCOC1)OO +""", +) + +entry( + index = 589, + label = "C5H9OC-DOOH-B", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.82867,0.101817,-9.70872e-05,4.61039e-08,-8.49951e-12,-31288.4,50.8786], Tmin=(200,'K'), Tmax=(1424,'K')), + NASAPolynomial(coeffs=[23.0916,0.0205721,-6.70384e-06,1.00697e-09,-5.70805e-14,-39198,-93.0754], Tmin=(1424,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C)(OO)C1CO1 +""", +) + +entry( + index = 590, + label = "C5H9A-A,COOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {9,S} +7 O u0 p2 c0 {3,S} {8,S} +8 O u0 p2 c0 {7,S} {19,S} +9 O u0 p2 c0 {6,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.49499,0.0878483,-7.45628e-05,3.27307e-08,-5.76072e-12,-18177.3,29.7356], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[25.8537,0.0232543,-7.88336e-06,1.21662e-09,-7.02925e-14,-25821.6,-98.2791], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +[CH2]C(COO)C(C)OO +""", +) + +entry( + index = 591, + label = "A-CC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.91216,0.0953495,-8.84353e-05,4.1529e-08,-7.61492e-12,-18980.6,66.9247], Tmin=(200,'K'), Tmax=(1429,'K')), + NASAPolynomial(coeffs=[16.2697,0.0221771,-7.17474e-06,1.07174e-09,-6.04939e-14,-26123.6,-62.9432], Tmin=(1429,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC1COC1C +""", +) + +entry( + index = 592, + label = "C-DC5H10O", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.85249,0.0924573,-8.2686e-05,3.75476e-08,-6.72954e-12,-17983.4,62.1112], Tmin=(200,'K'), Tmax=(1415,'K')), + NASAPolynomial(coeffs=[17.8096,0.021657,-7.2551e-06,1.11071e-09,-6.38134e-14,-25696.2,-71.6671], Tmin=(1415,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C1CO1 +""", +) + +entry( + index = 593, + label = "COHQCYC(COC)", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {2,S} {15,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.40688,0.059518,-3.16914e-05,4.23695e-09,8.42033e-13,-51969.5,18.8941], Tmin=(200,'K'), Tmax=(1319,'K')), + NASAPolynomial(coeffs=[24.4599,0.0164188,-5.74024e-06,9.0571e-10,-5.31829e-14,-60181.1,-102.05], Tmin=(1319,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC1(CO1)C(O)OO +""", +) + +entry( + index = 594, + label = "NC4KET12", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.679869,0.0664491,-5.41921e-05,2.29109e-08,-3.94483e-12,-39922.6,28.9413], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[20.1935,0.0175758,-6.14119e-06,9.67228e-10,-5.66826e-14,-46404,-74.7504], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +CCC(C=O)OO +""", +) + +entry( + index = 595, + label = "C5H9OA-AOOH-D", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {5,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.29761,0.103901,-9.08047e-05,3.99842e-08,-6.96788e-12,-26505.7,69.884], Tmin=(200,'K'), Tmax=(1411,'K')), + NASAPolynomial(coeffs=[21.9233,0.023375,-7.96814e-06,1.23462e-09,-7.15416e-14,-35870,-88.6667], Tmin=(1411,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOCCC1COC1 +""", +) + +entry( + index = 596, + label = "C5H9OA-AOOH-B", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.75374,0.102663,-9.33056e-05,4.25655e-08,-7.6111e-12,-29626.4,61.1388], Tmin=(200,'K'), Tmax=(1421,'K')), + NASAPolynomial(coeffs=[22.1046,0.0223104,-7.40451e-06,1.12656e-09,-6.44483e-14,-38173.1,-88.9518], Tmin=(1421,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CCC1(COC1)OO +""", +) + +entry( + index = 597, + label = "CCY(CCOC)OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 O u0 p2 c0 {2,S} {3,S} +6 O u0 p2 c0 {1,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.84915,0.0623737,-4.70327e-05,1.84908e-08,-2.94976e-12,-37425.7,38.3164], Tmin=(200,'K'), Tmax=(1404,'K')), + NASAPolynomial(coeffs=[14.3405,0.0198312,-6.60658e-06,1.0078e-09,-5.77614e-14,-43095.9,-53.0535], Tmin=(1404,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +CC1(O)COC1 +""", +) + +entry( + index = 598, + label = "C4H7O2-3OOH-1", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {2,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.798811,0.0685676,-5.52683e-05,2.23195e-08,-3.54844e-12,-27637.9,31.5076], Tmin=(200,'K'), Tmax=(1434,'K')), + NASAPolynomial(coeffs=[19.2543,0.0173732,-5.76538e-06,8.77411e-10,-5.02139e-14,-33990.4,-74.3499], Tmin=(1434,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +CC1OC1COO +""", +) + +entry( + index = 599, + label = "HOCOCQ(CH3)2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,S} {14,D} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.56326,0.0677166,-5.146e-05,1.99185e-08,-3.16007e-12,-73094.3,23.7255], Tmin=(200,'K'), Tmax=(1380,'K')), + NASAPolynomial(coeffs=[22.8935,0.0178628,-6.34628e-06,1.01069e-09,-5.96886e-14,-80540.1,-90.8954], Tmin=(1380,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)(OO)C(=O)O +""", +) + +entry( + index = 600, + label = "C4H72-1,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {1,S} {2,S} {15,S} +5 O u0 p2 c0 {1,S} {8,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {16,S} +8 O u0 p2 c0 {5,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.70892,0.0663785,-4.79787e-05,1.67756e-08,-2.23855e-12,-16496.5,23.3313], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[23.4794,0.0178307,-5.98251e-06,9.18229e-10,-5.28933e-14,-23532.5,-87.9192], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +CC([CH]COO)OO +""", +) + +entry( + index = 601, + label = "AC5H10OOH-DO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.5638,0.0829799,-6.44672e-05,2.61513e-08,-4.3376e-12,-24027.1,29.6267], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[25.1247,0.0247883,-8.52049e-06,1.32729e-09,-7.71886e-14,-31898.9,-95.7993], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(CCO[O])COO +""", +) + +entry( + index = 602, + label = "C5H91-3OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.8959,0.0818484,-6.75161e-05,2.83332e-08,-4.76827e-12,-14714.1,38.5399], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[22.466,0.0200408,-6.8455e-06,1.06266e-09,-6.16742e-14,-22614.9,-90.447], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C=CC(CC)OO +""", +) + +entry( + index = 603, + label = "C5H92-1OOH", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {15,S} +5 C u0 p0 c0 {2,S} {4,D} {16,S} +6 O u0 p2 c0 {2,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.57788,0.0691529,-5.00924e-05,1.881e-08,-2.91765e-12,-14404.3,29.7057], Tmin=(200,'K'), Tmax=(1382,'K')), + NASAPolynomial(coeffs=[21.0624,0.0215772,-7.44877e-06,1.16424e-09,-6.7882e-14,-21581.7,-80.4706], Tmin=(1382,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CCC=CCOO +""", +) + +entry( + index = 604, + label = "C5H9OA-AOOH-C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u0 p2 c0 {2,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.22575,0.0978862,-8.25003e-05,3.45778e-08,-5.69404e-12,-28942.5,59.1111], Tmin=(200,'K'), Tmax=(1426,'K')), + NASAPolynomial(coeffs=[22.9635,0.0219928,-7.38851e-06,1.134e-09,-6.52901e-14,-38069.5,-94.5176], Tmin=(1426,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(OO)C1COC1 +""", +) + +entry( + index = 605, + label = "C5H9OA-COOH-A", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {3,S} +7 O u0 p2 c0 {4,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.12801,0.105723,-9.50366e-05,4.28441e-08,-7.59517e-12,-28985.7,68.9716], Tmin=(200,'K'), Tmax=(1416,'K')), + NASAPolynomial(coeffs=[22.2283,0.0227381,-7.66671e-06,1.1792e-09,-6.798e-14,-38155.7,-89.5004], Tmin=(1416,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC1OCC1COO +""", +) + +entry( + index = 606, + label = "CHOC(CH3)OHCH2Q", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {1,S} {15,S} +7 O u0 p2 c0 {5,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.40934,0.0613326,-4.03875e-05,1.22738e-08,-1.32997e-12,-58305,22.9871], Tmin=(200,'K'), Tmax=(1383,'K')), + NASAPolynomial(coeffs=[22.4481,0.0178754,-6.26905e-06,9.90084e-10,-5.81417e-14,-65509.3,-85.6747], Tmin=(1383,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(O)(C=O)COO +""", +) + +entry( + index = 607, + label = "C5H9O1-5OOH-3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.63082,0.10654,-8.95954e-05,3.77712e-08,-6.32249e-12,-39749.9,71.1221], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[22.4619,0.0242252,-8.36381e-06,1.30713e-09,-7.6201e-14,-50010.2,-98.3781], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +OOC1CCOCC1 +""", +) + +entry( + index = 608, + label = "CH3CO(CH3)C2H3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {4,S} {16,D} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.60922,0.0463105,-1.85547e-05,-2.86159e-10,1.27532e-12,-28789.6,7.87702], Tmin=(200,'K'), Tmax=(1510,'K')), + NASAPolynomial(coeffs=[19.3742,0.0206425,-7.06984e-06,1.09903e-09,-6.38342e-14,-34700.4,-74.3848], Tmin=(1510,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +14. +CC(=O)C(C)(C)[O] +""", +) + +entry( + index = 609, + label = "TQC4H7OHIQ-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {18,S} +9 O u1 p2 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.09882,0.0693745,-5.12049e-05,1.81276e-08,-2.4633e-12,-39139.4,2.93863], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[28.8467,0.016629,-5.74302e-06,8.98791e-10,-5.24795e-14,-46924.9,-119.118], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(C)(OO)C([O])OO +""", +) + +entry( + index = 610, + label = "CH2CQCOHQ", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {1,S} {12,S} +7 O u0 p2 c0 {4,S} {14,S} +8 O u0 p2 c0 {5,S} {13,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-16.1172,0.178866,-0.000216751,1.1545e-07,-2.27163e-11,-52116.5,114.441], Tmin=(200,'K'), Tmax=(1418,'K')), + NASAPolynomial(coeffs=[38.6574,0.000483815,-2.10414e-07,3.81491e-11,-2.46188e-15,-65639.2,-161.084], Tmin=(1418,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/ 1/14. +C=C(OO)C(O)OO +""", +) + +entry( + index = 611, + label = "C4H71-1,3OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u1 p0 c0 {2,S} {6,S} {15,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.61035,0.0684395,-6.15662e-05,2.87533e-08,-5.31973e-12,-18028.5,12.2919], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[22.5557,0.0176225,-5.69122e-06,8.49882e-10,-4.79867e-14,-23330.5,-80.8627], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +CC(C[CH]OO)OO +""", +) + +entry( + index = 612, + label = "IIC4H7Q2-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {14,S} {15,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.93056,0.0605819,-4.23666e-05,1.49122e-08,-2.10979e-12,-16841.5,13.6228], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[23.05,0.0192149,-6.66623e-06,1.04496e-09,-6.10371e-14,-23208.7,-83.995], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/15/96 THERM. +[CH2]C(COO)COO +""", +) + +entry( + index = 613, + label = "IC5KETAA", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55453,0.0648725,-4.2145e-05,1.35396e-08,-1.69772e-12,-41044,22.551], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[21.4062,0.0231815,-7.94585e-06,1.2355e-09,-7.17602e-14,-47792,-79.4699], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C=O)COO +""", +) + +entry( + index = 614, + label = "IC3H5Q", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.32903,0.0449171,-3.51235e-05,1.41982e-08,-2.33335e-12,-12189.8,20.2697], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[14.3424,0.0128054,-4.40585e-06,6.86848e-10,-3.99675e-14,-16526.1,-48.9935], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=C(C)OO + +deleted duplicate: +entry( + index = 688, + label = "SC3H5OOH", + molecule = +"" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.32903,0.0449171,-3.51235e-05,1.41982e-08,-2.33335e-12,-12189.8,20.2697], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[14.3424,0.0128054,-4.40585e-06,6.86848e-10,-3.99675e-14,-16526.1,-48.9935], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +9/ 8/14. +Duplicate of species IC3H5Q (i.e. same molecular structure according to RMG) +C=C(C)OO +"", +) +""", +) + +entry( + index = 615, + label = "C5H91-4OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {7,S} +7 O u0 p2 c0 {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.38243,0.0667661,-4.96344e-05,1.94278e-08,-3.12176e-12,-16908.7,24.0816], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[19.6307,0.0222,-7.52489e-06,1.16109e-09,-6.70722e-14,-23040,-73.2135], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +C=CCC(C)OO +""", +) + +entry( + index = 616, + label = "CC5H10OOH-DO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {19,S} +8 O u0 p2 c0 {6,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.88095,0.085473,-7.05749e-05,3.03433e-08,-5.26291e-12,-26209.5,25.4858], Tmin=(200,'K'), Tmax=(1405,'K')), + NASAPolynomial(coeffs=[25.4673,0.0239655,-8.11944e-06,1.25251e-09,-7.23427e-14,-33723.4,-98.8517], Tmin=(1405,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +CC(C)C(CO[O])OO +""", +) + +entry( + index = 617, + label = "C5H9C-A,AOOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u1 p0 c0 {1,S} {4,S} {18,S} +6 O u0 p2 c0 {2,S} {8,S} +7 O u0 p2 c0 {3,S} {9,S} +8 O u0 p2 c0 {6,S} {19,S} +9 O u0 p2 c0 {7,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.63831,0.0761674,-4.75989e-05,1.35365e-08,-1.35802e-12,-17430.1,32.2851], Tmin=(200,'K'), Tmax=(1681,'K')), + NASAPolynomial(coeffs=[23.5258,0.0277182,-1.00795e-05,1.6365e-09,-9.81023e-14,-24804.5,-85.5171], Tmin=(1681,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/14. +C[CH]C(COO)COO +""", +) + +entry( + index = 618, + label = "NC4KET13", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,D} {14,S} +5 O u0 p2 c0 {1,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.01329,0.0446936,-1.93603e-05,9.36915e-10,8.79545e-13,-40111.6,8.45811], Tmin=(200,'K'), Tmax=(1359,'K')), + NASAPolynomial(coeffs=[20.5329,0.0177924,-6.33304e-06,1.0098e-09,-5.96861e-14,-46451.6,-78.2394], Tmin=(1359,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +CC(CC=O)OO +""", +) + +entry( + index = 619, + label = "IC5KETAD", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55453,0.0648725,-4.2145e-05,1.35396e-08,-1.69772e-12,-41044,22.551], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[21.4062,0.0231815,-7.94585e-06,1.2355e-09,-7.17602e-14,-47792,-79.4699], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C=O)CCOO +""", +) + +entry( + index = 620, + label = "IC4KETII", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,D} {14,S} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.15502,0.0610622,-4.49711e-05,1.70515e-08,-2.65949e-12,-38274.8,26.9612], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[19.5143,0.0182377,-6.38909e-06,1.00802e-09,-5.9144e-14,-44688.5,-71.7168], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +7/19/ 0 THERM. +CC(C=O)COO +""", +) + +entry( + index = 621, + label = "IC5KETDA", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {2,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {7,S} +7 O u0 p2 c0 {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.38998,0.0701103,-4.80214e-05,1.61543e-08,-2.10987e-12,-40792,27.6017], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[22.5488,0.0221036,-7.55548e-06,1.17303e-09,-6.80737e-14,-48189,-86.3831], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(CC=O)COO +""", +) + +entry( + index = 622, + label = "C4H72-2,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} +4 C u1 p0 c0 {1,S} {3,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {16,S} +8 O u0 p2 c0 {6,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.18356,0.0588061,-4.69166e-05,1.98956e-08,-3.42539e-12,-19390.1,6.71096], Tmin=(200,'K'), Tmax=(1399,'K')), + NASAPolynomial(coeffs=[21.6477,0.0184199,-5.97223e-06,8.94376e-10,-5.06033e-14,-24293.3,-74.7613], Tmin=(1399,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +C[C](CCOO)OO +""", +) + +entry( + index = 623, + label = "C5H9O1-2O-5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {1,S} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 O u1 p2 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.646244,0.0653342,-4.13295e-05,1.15535e-08,-9.90013e-13,-10103.7,33.5842], Tmin=(200,'K'), Tmax=(1421,'K')), + NASAPolynomial(coeffs=[20.122,0.0203729,-6.96642e-06,1.08202e-09,-6.28152e-14,-17488.6,-78.9087], Tmin=(1421,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +[O]CCCC1CO1 +""", +) + +entry( + index = 624, + label = "CH3COCH2OCH2CH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +6 O u0 p2 c0 {3,S} {4,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.46265,0.0531606,-3.44159e-05,1.17107e-08,-1.63587e-12,-23514.9,23.2545], Tmin=(200,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[16.1916,0.021726,-7.18256e-06,1.08968e-09,-6.22059e-14,-28331.2,-50.6779], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +14. +CC1([O])CCOC1 +""", +) + +entry( + index = 625, + label = "CCYCCO-T1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 O u0 p2 c0 {1,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.39311,0.0381789,-2.62316e-05,8.74877e-09,-1.11297e-12,11253.5,34.1877], Tmin=(200,'K'), Tmax=(1389,'K')), + NASAPolynomial(coeffs=[10.3395,0.011518,-3.87497e-06,5.95744e-10,-3.4354e-14,7176.59,-28.9688], Tmin=(1389,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +L 2/00. +C[C]1CO1 +""", +) + +entry( + index = 626, + label = "CH2CH2OCH2CH2CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 O u0 p2 c0 {4,S} {5,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.618509,0.0643128,-4.6037e-05,1.65229e-08,-2.31383e-12,-20210.3,37.5876], Tmin=(200,'K'), Tmax=(1447,'K')), + NASAPolynomial(coeffs=[17.5698,0.020546,-6.77594e-06,1.02645e-09,-5.85405e-14,-26236.7,-59.3673], Tmin=(1447,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4. +[O]C1CCOCC1 +""", +) + +entry( + index = 627, + label = "IQJC3H6OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {13,S} +5 O u0 p2 c0 {2,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {5,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74094,0.0510932,-4.0218e-05,1.6612e-08,-2.78425e-12,-27931.7,23.3734], Tmin=(200,'K'), Tmax=(1408,'K')), + NASAPolynomial(coeffs=[15.572,0.0157683,-5.28243e-06,8.08629e-10,-4.64528e-14,-32398.5,-49.7782], Tmin=(1408,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(O)CO[O] +""", +) + +entry( + index = 628, + label = "CHOC3H6CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83719,0.0541714,-2.93161e-05,5.7041e-09,8.40746e-14,-22885.2,18.7851], Tmin=(200,'K'), Tmax=(1485,'K')), + NASAPolynomial(coeffs=[19.8811,0.0199859,-6.79549e-06,1.0514e-09,-6.08714e-14,-29219.3,-74.5004], Tmin=(1485,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CC(C[O])CC=O +""", +) + +entry( + index = 629, + label = "AC3H5OCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {11,S} {12,S} +5 O u0 p2 c0 {2,S} {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.20089,0.0424761,-2.94115e-05,1.11825e-08,-1.8131e-12,7267.92,24.3629], Tmin=(200,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[11.988,0.0170264,-5.78617e-06,8.9415e-10,-5.16995e-14,3483.67,-33.5861], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C1COC1 +""", +) + +entry( + index = 630, + label = "QC3H5OHP", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.76952,0.0523733,-4.19658e-05,1.72472e-08,-2.8371e-12,-19985.9,24.6273], Tmin=(200,'K'), Tmax=(1415,'K')), + NASAPolynomial(coeffs=[16.5391,0.0145962,-4.8957e-06,7.5019e-10,-4.31311e-14,-24710.2,-53.4016], Tmin=(1415,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(CO)OO +""", +) + +entry( + index = 631, + label = "NC4KET24", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {14,D} +5 O u0 p2 c0 {2,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 O u0 p2 c0 {4,D} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.30705,0.0436065,-1.7373e-05,3.60443e-10,8.08121e-13,-41248.1,13.8604], Tmin=(200,'K'), Tmax=(1683,'K')), + NASAPolynomial(coeffs=[16.6466,0.0224308,-8.31907e-06,1.3675e-09,-8.26526e-14,-46026.8,-54.7993], Tmin=(1683,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +CC(=O)CCOO +""", +) + +entry( + index = 632, + label = "CY(COC)COH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {3,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.28993,0.0579159,-5.21642e-05,2.38463e-08,-4.27987e-12,-30462.9,42.3856], Tmin=(200,'K'), Tmax=(1427,'K')), + NASAPolynomial(coeffs=[12.365,0.0137866,-4.50198e-06,6.77072e-10,-3.84093e-14,-35038.8,-38.8319], Tmin=(1427,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +OCC1CO1 +""", +) + +entry( + index = 633, + label = "IQC3H5OHPJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.35929,0.0534301,-4.41306e-05,1.89646e-08,-3.27838e-12,-19899.7,26.9126], Tmin=(200,'K'), Tmax=(1409,'K')), + NASAPolynomial(coeffs=[15.9553,0.0150895,-5.06382e-06,7.76109e-10,-4.46235e-14,-24503.5,-49.9018], Tmin=(1409,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(O)COO +""", +) + +entry( + index = 634, + label = "C4H71-1,4OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u1 p0 c0 {2,S} {6,S} {15,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {4,S} {8,S} +7 O u0 p2 c0 {5,S} {17,S} +8 O u0 p2 c0 {6,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.61642,0.0658725,-5.64046e-05,2.49298e-08,-4.36506e-12,-16102.7,14.6721], Tmin=(200,'K'), Tmax=(1421,'K')), + NASAPolynomial(coeffs=[22.1695,0.017629,-5.62467e-06,8.32505e-10,-4.66973e-14,-21347.2,-76.8163], Tmin=(1421,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/14 THERM. +OO[CH]CCCOO +""", +) + +entry( + index = 635, + label = "C6H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {5,S} {9,S} +4 C u0 p0 c0 {1,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u1 p0 c0 {4,S} {5,D} +7 O u0 p2 c0 {1,S} {12,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.99875,0.0859063,-9.12526e-05,4.72276e-08,-9.35577e-12,17862.2,49.9931], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[17.3188,0.0136367,-4.68316e-06,7.29071e-10,-4.23805e-14,11499,-68.9987], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 9/ 9 THERM. +OC1C=CC=[C]C=1 +""", +) + +entry( + index = 636, + label = "C2H5CH(CH2O)CHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {15,D} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u1 p2 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 O u0 p2 c0 {5,D} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.20341,0.0378489,-8.21632e-06,-4.45999e-09,1.69104e-12,-23421,3.88282], Tmin=(200,'K'), Tmax=(1670,'K')), + NASAPolynomial(coeffs=[15.4491,0.025883,-9.38195e-06,1.5192e-09,-9.08764e-14,-27363.2,-48.9349], Tmin=(1670,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +14. +CCC(C=O)C[O] +""", +) + +entry( + index = 637, + label = "C5H3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,D} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u1 p0 c0 {3,S} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.03243,0.0543937,-4.95018e-05,2.25524e-08,-4.10728e-12,33564.4,37.8375], Tmin=(200,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[11.9962,0.0134287,-5.90045e-06,1.22554e-09,-9.86115e-14,28959.2,-40.7548], Tmin=(1500,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +TAK0905. +O=C1[C]=CC=C1 +""", +) + +entry( + index = 638, + label = "TQC3H5OHI", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {5,S} {11,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {3,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.58029,0.030065,-6.3852e-06,-4.74323e-09,1.89822e-12,-21953.8,8.6479], Tmin=(200,'K'), Tmax=(1526,'K')), + NASAPolynomial(coeffs=[15.547,0.0161842,-5.60788e-06,8.78453e-10,-5.12904e-14,-26316.5,-48.151], Tmin=(1526,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC([CH]O)OO +""", +) + +entry( + index = 639, + label = "NC4KET14", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,D} {14,S} +5 O u0 p2 c0 {3,S} {6,S} +6 O u0 p2 c0 {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {4,D} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.81085,0.0479847,-2.40272e-05,4.06504e-09,1.02115e-13,-38011.9,15.6668], Tmin=(200,'K'), Tmax=(1683,'K')), + NASAPolynomial(coeffs=[17.5047,0.0213988,-7.88769e-06,1.29161e-09,-7.78674e-14,-43003.8,-59.4012], Tmin=(1683,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +10/17/12. +O=CCCCOO +""", +) + +entry( + index = 640, + label = "CY(CCOC)OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.94616,0.0641555,-5.85236e-05,2.68223e-08,-4.79465e-12,-30773.4,53.9539], Tmin=(200,'K'), Tmax=(1433,'K')), + NASAPolynomial(coeffs=[11.6477,0.0142006,-4.52111e-06,6.68183e-10,-3.74416e-14,-35842.1,-37.1323], Tmin=(1433,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +OC1COC1 +""", +) + +entry( + index = 641, + label = "CCY(COC)OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {2,S} +5 O u0 p2 c0 {2,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.768566,0.0479604,-3.53347e-05,1.27935e-08,-1.79555e-12,-35917.8,29.8849], Tmin=(200,'K'), Tmax=(1427,'K')), + NASAPolynomial(coeffs=[13.7177,0.0133635,-4.51491e-06,6.95521e-10,-4.01452e-14,-40752.8,-47.445], Tmin=(1427,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC1OC1O +""", +) + +entry( + index = 642, + label = "C4H7O2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.16435,0.0253428,-1.39669e-06,-6.00714e-09,1.76697e-12,5032.11,4.37441], Tmin=(200,'K'), Tmax=(1684,'K')), + NASAPolynomial(coeffs=[11.2686,0.0201725,-7.41926e-06,1.21276e-09,-7.30115e-14,2138.76,-31.5208], Tmin=(1684,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC=CC[O] +""", +) + +entry( + index = 643, + label = "IQC3H6OT", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {5,S} +5 O u0 p2 c0 {4,S} {13,S} +6 O u1 p2 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.97555,0.0480962,-3.51788e-05,1.32008e-08,-2.00208e-12,-18315.5,16.4183], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[16.7045,0.0152497,-5.19996e-06,8.05676e-10,-4.66785e-14,-22966,-56.9718], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC([O])COO +""", +) + +entry( + index = 644, + label = "AC5H10OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {2,S} {4,S} +6 O u0 p2 c0 {2,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.507415,0.0551669,-2.78117e-05,5.35272e-09,-2.01781e-14,-17083.8,32.2676], Tmin=(200,'K'), Tmax=(1396,'K')), + NASAPolynomial(coeffs=[15.8342,0.0253793,-8.61212e-06,1.32986e-09,-7.68626e-14,-22986.2,-52.1422], Tmin=(1396,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC[C](C)CO +""", +) + +entry( + index = 646, + label = "OC6H4OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {5,S} {10,S} +3 C u1 p0 c0 {1,S} {6,S} {11,S} +4 C u0 p0 c0 {5,S} {6,D} {9,S} +5 C u0 p0 c0 {2,S} {4,S} {8,D} +6 C u0 p0 c0 {3,S} {4,D} {12,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u0 p2 c0 {5,D} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.02206,0.109403,-0.000123489,6.56287e-08,-1.31528e-11,-15594.9,57.2175], Tmin=(200,'K'), Tmax=(1403,'K')), + NASAPolynomial(coeffs=[22.2718,0.0121039,-4.1843e-06,6.54475e-10,-3.81747e-14,-23482.8,-96.1035], Tmin=(1403,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +4/ 9/ 9 THERM. +O=C1C=C[CH]C(O)=C1 +""", +) + +entry( + index = 647, + label = "OC5H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {11,D} {12,S} +5 C u0 p0 c0 {3,S} {13,D} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +12 H u0 p0 c0 {4,S} +13 O u0 p2 c0 {5,D} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.88395,0.0403401,-1.97774e-05,3.68904e-09,-3.40202e-14,-23529.6,9.9707], Tmin=(200,'K'), Tmax=(1375,'K')), + NASAPolynomial(coeffs=[16.5417,0.0186678,-6.44836e-06,1.00788e-09,-5.87522e-14,-28201.7,-54.7258], Tmin=(1375,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/22/ 9 WKM. +O=C[CH]CCC=O +""", +) + +entry( + index = 648, + label = "C3H2", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u2 p0 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.43417,0.0173013,-1.18294e-05,1.02756e-09,1.62626e-12,76907.5,12.1012], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.67325,0.00557729,-1.9918e-06,3.20289e-10,-1.91216e-14,75757.1,-9.72894], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T12/00. +[C]=C=C +""", +) + +entry( + index = 649, + label = "C3H2(S)", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 C u0 p1 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.29765,0.0169875,-2.42665e-05,1.86537e-08,-5.5763e-12,67240.5,-3.754], Tmin=(200,'K'), Tmax=(900,'K')), + NASAPolynomial(coeffs=[7.76426,0.00471128,-1.61706e-06,2.54724e-10,-1.50386e-14,66849.7,-15.0985], Tmin=(900,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +singlet[C]=C=C +""", +) + +entry( + index = 650, + label = "CHOCOHCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.959563,0.0404356,-2.52334e-05,7.47749e-09,-8.3345e-13,-43872.8,25.2653], Tmin=(200,'K'), Tmax=(1379,'K')), + NASAPolynomial(coeffs=[13.6134,0.0138717,-4.87445e-06,7.7064e-10,-4.52819e-14,-48583.7,-43.7864], Tmin=(1379,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(O)C=O + +deleted duplicate: +entry( + index = 690, + label = "IC2H4OHCHO", + molecule = +"" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 O u0 p2 c0 {1,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.959563,0.0404356,-2.52334e-05,7.47749e-09,-8.3345e-13,-43872.8,25.2653], Tmin=(200,'K'), Tmax=(1379,'K')), + NASAPolynomial(coeffs=[13.6134,0.0138717,-4.87445e-06,7.7064e-10,-4.52819e-14,-48583.7,-43.7864], Tmin=(1379,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +Duplicate of species CHOCOHCH3 (i.e. same molecular structure according to RMG) +CC(O)C=O +"", +) +""", +) + +entry( + index = 651, + label = "C3H2C", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u2 p0 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.12959,0.0172874,-1.13668e-05,3.45693e-09,-3.6616e-13,58419.1,17.3314], Tmin=(200,'K'), Tmax=(1500,'K')), + NASAPolynomial(coeffs=[6.56327,0.00523633,-1.75448e-06,2.68661e-10,-1.54285e-14,56514.6,-12.0006], Tmin=(1500,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +0. +[C]1C=C1 +""", +) + +entry( + index = 652, + label = "O2CCHOOJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 O u0 p2 c0 {1,S} {7,S} +4 O u0 p2 c0 {1,D} +5 O u1 p2 c0 {2,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[8.91498,0.00860572,5.24417e-07,-2.79301e-09,7.62963e-13,-34086.8,-8.72978], Tmin=(200,'K'), Tmax=(1682,'K')), + NASAPolynomial(coeffs=[10.9911,0.00746986,-2.75568e-06,4.51353e-10,-2.72109e-14,-35133.5,-21.1652], Tmin=(1682,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +Z&B. +[O]C(=O)C(=O)O +""", +) + +entry( + index = 653, + label = "CC5H10OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {2,S} {15,S} {16,S} +6 O u0 p2 c0 {2,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.70282,0.0744975,-6.0171e-05,2.56503e-08,-4.42829e-12,-16190.6,37.8082], Tmin=(200,'K'), Tmax=(1408,'K')), + NASAPolynomial(coeffs=[18.0009,0.0228638,-7.59935e-06,1.15699e-09,-6.62083e-14,-22429.1,-65.9495], Tmin=(1408,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +[CH2]C(O)C(C)C +""", +) + +entry( + index = 654, + label = "BC5H10OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 O u0 p2 c0 {1,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.16094,0.0526897,-2.56801e-05,4.72181e-09,-1.32098e-14,-19406.8,20.7681], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[16.9552,0.0250397,-8.62898e-06,1.34632e-09,-7.8377e-14,-25306,-61.2549], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +C[CH]C(C)(C)O +""", +) + +entry( + index = 655, + label = "C5H10OH-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {6,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {4,S} {16,S} +6 O u0 p2 c0 {4,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.541168,0.0566862,-2.94678e-05,5.84905e-09,-3.31866e-14,-15094.4,31.8827], Tmin=(200,'K'), Tmax=(1402,'K')), + NASAPolynomial(coeffs=[16.8143,0.0244876,-8.29373e-06,1.27921e-09,-7.38805e-14,-21256.8,-57.4573], Tmin=(1402,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC[CH]CO +""", +) + +entry( + index = 656, + label = "C5H10OH-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {1,S} {2,S} {16,S} +6 O u0 p2 c0 {1,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.923102,0.0584732,-3.47947e-05,9.61257e-09,-8.64039e-13,-17275.8,28.4228], Tmin=(200,'K'), Tmax=(1447,'K')), + NASAPolynomial(coeffs=[17.015,0.0235005,-7.77848e-06,1.18103e-09,-6.74585e-14,-23001.4,-58.7179], Tmin=(1447,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC[CH]C(C)O +""", +) + +entry( + index = 657, + label = "AO2C5H10OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {18,S} +7 O u0 p2 c0 {3,S} {19,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.230426,0.0825763,-6.53026e-05,2.66262e-08,-4.3944e-12,-35145.1,32.5507], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[24.309,0.0226687,-7.65286e-06,1.17886e-09,-6.80576e-14,-43090,-95.3853], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CCC(C)(CO)O[O] +""", +) + +entry( + index = 658, + label = "P-C6H4O2", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.4317,0.0687938,-6.41383e-05,3.08127e-08,-5.99832e-12,-16569.7,34.8309], Tmin=(200,'K'), Tmax=(1370,'K')), + NASAPolynomial(coeffs=[12.3424,0.0240613,-1.16565e-05,2.71394e-09,-2.47643e-13,-20618.5,-40.8244], Tmin=(1370,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +AK0405. +O=C1C=CC(=O)C=C1 +""", +) + +entry( + index = 659, + label = "O-C6H4O2", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {2,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.3618,0.0686058,-6.3913e-05,3.06903e-08,-5.97358e-12,-12670.4,35.3724], Tmin=(200,'K'), Tmax=(1370,'K')), + NASAPolynomial(coeffs=[12.3614,0.0240491,-1.16529e-05,2.71333e-09,-2.47593e-13,-16708,-40.0311], Tmin=(1370,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +AK0405. +O=C1C=CC=CC1=O +""", +) + +entry( + index = 660, + label = "BO2C5H10OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 O u0 p2 c0 {1,S} {19,S} +7 O u0 p2 c0 {2,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {7,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.71005,0.072807,-5.37415e-05,2.08816e-08,-3.34176e-12,-38078,18.5553], Tmin=(200,'K'), Tmax=(1395,'K')), + NASAPolynomial(coeffs=[22.8866,0.0240778,-8.16958e-06,1.26165e-09,-7.29326e-14,-44926.8,-89.2416], Tmin=(1395,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(O[O])C(C)(C)O +""", +) + +entry( + index = 661, + label = "CO2C5H10OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} +3 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {2,S} {19,S} +7 O u0 p2 c0 {3,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {7,S} +19 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0820429,0.0832831,-6.85843e-05,2.95736e-08,-5.14908e-12,-34355.3,33.7031], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[22.471,0.0240941,-8.1001e-06,1.24294e-09,-7.15225e-14,-41500.2,-85.0498], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 8/14. +CC(C)C(O)CO[O] +""", +) + +entry( + index = 662, + label = "O-OC6H5OJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {9,D} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.65459,0.0717179,-6.31552e-05,2.81133e-08,-4.97463e-12,6452.83,38.1123], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[18.4626,0.0157607,-5.44671e-06,8.51766e-10,-4.9676e-14,-172.77,-72.8742], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +WKM. +[O]C1C=CC=CC1=O +""", +) + +entry( + index = 663, + label = "TQC3H5OHIQ-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {4,S} {14,S} +7 O u0 p2 c0 {5,S} {15,S} +8 H u0 p0 c0 {1,S} +9 O u1 p2 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.46236,0.0698705,-6.48578e-05,2.96627e-08,-5.34537e-12,-33968.2,14.7597], Tmin=(200,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[22.8709,0.0156658,-6.48662e-06,1.17068e-09,-7.44373e-14,-39715.6,-86.1588], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(OO)C([O])OO +""", +) + +entry( + index = 664, + label = "IQC3H5OHPJO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,S} {14,S} +6 O u0 p2 c0 {3,S} {13,S} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 O u1 p2 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83411,0.0629377,-5.35228e-05,2.33492e-08,-4.06935e-12,-38045.1,22.779], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[20.5841,0.0160145,-5.42437e-06,8.36749e-10,-4.83324e-14,-43608.7,-70.5205], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[O]OCC(O)COO +""", +) + +entry( + index = 665, + label = "TQC3H5OHIO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {14,S} +6 O u0 p2 c0 {2,S} {13,S} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.11774,0.0725997,-6.81668e-05,3.13796e-08,-5.68565e-12,-43551.9,22.3587], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[20.2916,0.0192146,-8.58823e-06,1.62509e-09,-1.06226e-13,-48597.7,-71.088], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(OO)C(O)O[O] +""", +) + +entry( + index = 666, + label = "O2C5H10OH-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 O u0 p2 c0 {1,S} {18,S} +7 O u0 p2 c0 {2,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u1 p2 c0 {6,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.48293,0.0792101,-6.45239e-05,2.75598e-08,-4.74651e-12,-35966.3,26.0236], Tmin=(200,'K'), Tmax=(1413,'K')), + NASAPolynomial(coeffs=[22.5663,0.0236961,-7.8932e-06,1.20343e-09,-6.89317e-14,-42596.4,-84.873], Tmin=(1413,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CCC(O[O])C(C)O +""", +) + +entry( + index = 667, + label = "O2C5H10OH-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 O u0 p2 c0 {1,S} {18,S} +7 O u0 p2 c0 {4,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 O u1 p2 c0 {6,S} +19 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.54218,0.0757844,-5.63028e-05,2.16375e-08,-3.37143e-12,-33865.1,27.3478], Tmin=(200,'K'), Tmax=(1406,'K')), + NASAPolynomial(coeffs=[22.8162,0.024075,-8.15387e-06,1.2576e-09,-7.26293e-14,-40989.4,-86.0866], Tmin=(1406,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/8/14. +CCCC(CO)O[O] +""", +) + +entry( + index = 668, + label = "P-C6H3O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,D} +5 C u0 p0 c0 {2,S} {6,D} {11,S} +6 C u1 p0 c0 {4,S} {5,D} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.57852,0.0655376,-6.50309e-05,3.32027e-08,-6.86666e-12,15175,33.1519], Tmin=(200,'K'), Tmax=(1290,'K')), + NASAPolynomial(coeffs=[12.2964,0.0215055,-1.07516e-05,2.57528e-09,-2.41024e-13,11542.9,-37.2584], Tmin=(1290,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +AK0505. +O=C1[C]=CC(=O)C=C1 +""", +) + +entry( + index = 669, + label = "P-OC6H5OJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,S} {5,S} {11,D} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {6,D} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.29683,0.0727366,-6.36158e-05,2.80684e-08,-4.92279e-12,6734.02,40.935], Tmin=(200,'K'), Tmax=(1400,'K')), + NASAPolynomial(coeffs=[18.28,0.0159281,-5.50765e-06,8.6165e-10,-5.02678e-14,-62.5908,-72.5809], Tmin=(1400,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +WKM. +[O]C1C=CC(=O)C=C1 +""", +) + +entry( + index = 670, + label = "TQC3H5OHIQ-P", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {10,S} +3 C u1 p0 c0 {1,S} {11,S} {12,S} +4 O u0 p2 c0 {1,S} {7,S} +5 O u0 p2 c0 {2,S} {8,S} +6 O u0 p2 c0 {2,S} {13,S} +7 O u0 p2 c0 {4,S} {14,S} +8 O u0 p2 c0 {5,S} {15,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.4563,0.0708508,-6.43845e-05,2.79222e-08,-4.68412e-12,-35610.2,22.719], Tmin=(200,'K'), Tmax=(1478,'K')), + NASAPolynomial(coeffs=[25.9346,0.00666525,-1.66651e-07,-4.20553e-10,5.49726e-14,-42189.9,-99.0618], Tmin=(1478,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH2]C(OO)C(O)OO +""", +) + +entry( + index = 671, + label = "TQC3H5OHTO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {2,S} {14,S} +7 O u0 p2 c0 {4,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 O u1 p2 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.11774,0.0725997,-6.81668e-05,3.13796e-08,-5.68565e-12,-43551.9,22.3587], Tmin=(200,'K'), Tmax=(1387,'K')), + NASAPolynomial(coeffs=[20.2916,0.0192146,-8.58823e-06,1.62509e-09,-1.06226e-13,-48597.7,-71.088], Tmin=(1387,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(O[O])C(O)OO +""", +) + +entry( + index = 672, + label = "COHOOHCY(COC)", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {3,S} +5 O u0 p2 c0 {2,S} {7,S} +6 O u0 p2 c0 {2,S} {12,S} +7 O u0 p2 c0 {5,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.1618,0.079224,-8.28675e-05,4.3205e-08,-8.69507e-12,-45989.1,43.1128], Tmin=(200,'K'), Tmax=(1394,'K')), + NASAPolynomial(coeffs=[17.8809,0.0147155,-5.11767e-06,8.03383e-10,-4.69697e-14,-51925.5,-64.7302], Tmin=(1394,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +OOC(O)C1CO1 +""", +) + +entry( + index = 673, + label = "OHCY(COCC)OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 O u0 p2 c0 {2,S} {3,S} +5 O u0 p2 c0 {1,S} {7,S} +6 O u0 p2 c0 {2,S} {12,S} +7 O u0 p2 c0 {5,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.213808,0.0579347,-4.16883e-05,1.38591e-08,-1.65614e-12,-46709.1,31.8891], Tmin=(200,'K'), Tmax=(1520,'K')), + NASAPolynomial(coeffs=[18.8928,0.0138516,-4.73692e-06,7.36283e-10,-4.27819e-14,-53187.6,-70.5665], Tmin=(1520,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +OOC1COC1O +""", +) + +entry( + index = 674, + label = "OHCOCOOHCH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {11,D} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {3,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 O u0 p2 c0 {3,D} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.196294,0.0645815,-5.49197e-05,2.34355e-08,-4.01182e-12,-66638.9,32.5552], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[20.182,0.0134325,-4.81164e-06,7.56987e-10,-4.37448e-14,-73362.4,-75.6344], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +CC(OO)C(=O)O +""", +) + +entry( + index = 675, + label = "C2H3COHOOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {6,S} +5 O u0 p2 c0 {1,S} {11,S} +6 O u0 p2 c0 {4,S} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.373734,0.058406,-5.29627e-05,2.38734e-08,-4.26063e-12,-32757.7,26.7906], Tmin=(200,'K'), Tmax=(1393,'K')), + NASAPolynomial(coeffs=[16.9349,0.0132757,-5.30959e-06,9.43269e-10,-5.9734e-14,-37799.1,-59.7614], Tmin=(1393,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=CC(O)OO +""", +) + +entry( + index = 676, + label = "IQC3H5OTQ-I", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {3,S} {7,S} +6 O u0 p2 c0 {4,S} {14,S} +7 O u0 p2 c0 {5,S} {15,S} +8 O u1 p2 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.80615,0.0568138,-4.39675e-05,1.704e-08,-2.61591e-12,-28544.3,12.3781], Tmin=(200,'K'), Tmax=(1415,'K')), + NASAPolynomial(coeffs=[21.759,0.0151628,-5.1641e-06,7.99714e-10,-4.63243e-14,-34119.4,-77.7619], Tmin=(1415,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[O]C(COO)COO +""", +) + +entry( + index = 677, + label = "IQC3H5OHQ-SJ", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {6,S} {12,S} +4 O u0 p2 c0 {2,S} {7,S} +5 O u0 p2 c0 {1,S} {13,S} +6 O u0 p2 c0 {3,S} {8,S} +7 O u0 p2 c0 {4,S} {15,S} +8 O u0 p2 c0 {6,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7515,0.0560926,-4.26965e-05,1.62819e-08,-2.44663e-12,-31655,21.5565], Tmin=(200,'K'), Tmax=(1430,'K')), + NASAPolynomial(coeffs=[20.1633,0.0157356,-5.28426e-06,8.10536e-10,-4.66373e-14,-37024.3,-65.6524], Tmin=(1430,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +OO[CH]C(O)COO +""", +) + +entry( + index = 679, + label = "CHOCOHCH2OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,D} {11,S} +4 O u0 p2 c0 {2,S} {6,S} +5 O u0 p2 c0 {1,S} {12,S} +6 O u0 p2 c0 {4,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.90698,0.0529538,-3.95709e-05,1.48146e-08,-2.23977e-12,-53964.7,26.0308], Tmin=(200,'K'), Tmax=(1384,'K')), + NASAPolynomial(coeffs=[18.6816,0.0139659,-4.9426e-06,7.85147e-10,-4.62882e-14,-59799.9,-64.1156], Tmin=(1384,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +O=CC(O)COO +""", +) + +entry( + index = 680, + label = "HCOH", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.82157,0.0357332,-3.80862e-05,1.86206e-08,-3.45958e-12,11295.7,34.8488], Tmin=(298,'K'), Tmax=(1398,'K')), + NASAPolynomial(coeffs=[9.18749,0.00152011,-6.27604e-07,1.09728e-10,-6.89655e-15,7813.65,-27.3434], Tmin=(1398,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +MAR94 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +[CH]O +""", +) + +entry( + index = 681, + label = "HOC3H6O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 O u0 p2 c0 {2,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8496,0.0477245,-3.60393e-05,1.4348e-08,-2.33508e-12,-28210.6,17.6479], Tmin=(200,'K'), Tmax=(1407,'K')), + NASAPolynomial(coeffs=[15.6948,0.0157704,-5.30502e-06,8.14308e-10,-4.68666e-14,-32454.1,-50.6084], Tmin=(1407,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +9/ 1/12 +CC(CO)O[O] + +deleted duplicate: + +entry( + index = 314, + label = "TQJC3H6OH", + molecule = +"" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 O u0 p2 c0 {1,S} {12,S} +5 O u0 p2 c0 {2,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {4,S} +13 H u0 p0 c0 {5,S} +"", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.29729,0.0496726,-3.84715e-05,1.56038e-08,-2.56748e-12,-28043,20.3768], Tmin=(200,'K'), Tmax=(1411,'K')), + NASAPolynomial(coeffs=[15.753,0.0156289,-5.2369e-06,8.01741e-10,-4.60591e-14,-32413.1,-50.8911], Tmin=(1411,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u"" +CHONGWEN 24/06/15 +CC(CO)O[O] +Duplicate of species HOC3H6O2 (i.e. same molecular structure according to RMG) +"", +) +""", +) + +entry( + index = 682, + label = "B12DE3M", + molecule = +""" +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {5,D} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {4,D} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.2786,0.0454917,-2.82334e-05,8.98449e-09,-1.1722e-12,13163.7,18.7039], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[13.7093,0.0185727,-6.33116e-06,9.80719e-10,-5.681e-14,8595.19,-48.875], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +11/12/12 THERM. +C=C=C(C)C +""", +) + +entry( + index = 683, + label = "C4H6O25", + molecule = +""" +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {1,S} {3,D} {11,S} +5 O u0 p2 c0 {1,S} {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67053,0.00492586,8.86967e-05,-1.26219e-07,5.23991e-11,-14657.2,14.5722], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.60658,0.020831,-8.42229e-06,1.56718e-09,-1.09391e-13,-17617.7,-23.2465], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +T 3/97. +C1=CCOC1 +""", +) + +entry( + index = 684, + label = "H2C4O", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,D} +4 C u0 p0 c0 {3,D} {7,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.81097,0.01314,9.86507e-07,-6.12072e-09,1.64e-12,25458,2.11342], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.2689,0.00489616,-4.88508e-07,-2.70857e-10,5.10701e-14,23469,-28.1598], Tmin=(1000,'K'), Tmax=(4000,'K')), + ], + Tmin = (298,'K'), + Tmax = (4000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +120189 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=C=C=C=O +""", +) + +entry( + index = 685, + label = "OC4H6O", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {11,S} +4 C u0 p0 c0 {2,S} {10,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 O u0 p2 c0 {4,D} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.21629,0.0357423,-2.04226e-05,5.63821e-09,-5.88889e-13,-37205.6,10.2815], Tmin=(200,'K'), Tmax=(1382,'K')), + NASAPolynomial(coeffs=[14.1895,0.0153346,-5.24595e-06,8.14655e-10,-4.72759e-14,-41000.2,-44.3772], Tmin=(1382,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/23/ 9 WKM. +O=CCCC=O +""", +) + +entry( + index = 686, + label = "OC4H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,D} {10,S} +4 C u1 p0 c0 {2,S} {11,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 O u0 p2 c0 {3,D} +10 H u0 p0 c0 {3,S} +11 O u0 p2 c0 {4,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.60551,0.0330499,-2.13102e-05,7.37021e-09,-1.08289e-12,-18546.1,10.1599], Tmin=(200,'K'), Tmax=(1388,'K')), + NASAPolynomial(coeffs=[13.2139,0.0137339,-4.6264e-06,7.10941e-10,-4.09538e-14,-21653.5,-36.4185], Tmin=(1388,'K'), Tmax=(5000,'K')), + ], + Tmin = (200,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +1/23/ 9 WKM. +O=[C]CCC=O +""", +) + +entry( + index = 687, + label = "CHCHO", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.33257,0.0162953,-9.72052e-06,5.15124e-10,1.03837e-12,29658.5,13.9905], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.92633,0.00971712,-5.54856e-06,1.53069e-09,-1.64742e-13,28949.9,0.527875], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (200,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +[CH]=C[O] +""", +) + +entry( + index = 689, + label = "AC3H5OOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {9,S} {10,S} +4 O u0 p2 c0 {1,S} {5,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18125,0.0435233,-5.16277e-05,4.32011e-08,-1.57715e-11,-7635.22,12.1726], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.0839,0.0147947,-5.13213e-06,8.07505e-10,-4.74395e-14,-10218.4,-33.6435], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" +C=CCOO +""", +) + diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py index 6d8f9f5d09..77b255a925 100644 --- a/input/thermo/libraries/FFCM1(-).py +++ b/input/thermo/libraries/FFCM1(-).py @@ -1018,9 +1018,8 @@ label = "H2CC", molecule = """ -multiplicity 3 1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u2 p0 c0 {1,D} +2 C u0 p1 c0 {1,D} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} """, @@ -1398,14 +1397,13 @@ index = 48, label = "C2H3O", molecule = -""" -multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,S} {6,S} -3 O u1 p2 c0 {2,S} -4 H u0 p0 c0 {1,S} +"""multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 O u0 p2 c0 {1,S} {2,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} """, thermo = NASA( polynomials = [ diff --git a/input/thermo/libraries/primaryThermoLibrary.py b/input/thermo/libraries/primaryThermoLibrary.py index ec73503e90..ecf2d69a8d 100644 --- a/input/thermo/libraries/primaryThermoLibrary.py +++ b/input/thermo/libraries/primaryThermoLibrary.py @@ -782,3 +782,40 @@ """, ) +entry( + index = 35, + label = "ONHN", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 H u0 p0 c0 {2,S} +4 N u1 p1 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial( + coeffs = [4.04618, -0.00333952, 3.35365e-05, -4.57384e-08, 2.0107e-11, 36047.5, 6.95758], + Tmin = (10, 'K'), + Tmax = (708.753, 'K'), + ), + NASAPolynomial( + coeffs = [2.46943, 0.0105681, -6.49838e-06, 1.89046e-09, -2.10479e-13, 36145.2, 13.1342], + Tmin = (708.753, 'K'), + Tmax = (3000, 'K'), + ), + ], + Tmin = (10, 'K'), + Tmax = (3000, 'K'), + E0 = (299.723, 'kJ/mol'), + Cp0 = (33.2579, 'J/(mol*K)'), + CpInf = (83.1447, 'J/(mol*K)'), + ), + shortDesc = u"""CBS-QB3""", + longDesc = +u""" + +""", +) + diff --git a/meta.yaml b/meta.yaml index f7392c21ea..faca70fec3 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,7 +1,7 @@ # For conda build package: name: rmgdatabase - version: "2.1.1" + version: "2.1.2" source: path: . diff --git a/setup.py b/setup.py index 7a8b420dd5..0533eec340 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.1', + version='2.1.2', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu',