diff --git a/families/rmg families.pdf b/families/rmg families.pdf index ccc002c740..e884c07d90 100644 Binary files a/families/rmg families.pdf and b/families/rmg families.pdf differ diff --git a/families/rmg_reaction_families_3.cdx b/families/rmg_reaction_families_3.cdx index ea79662cdc..6baa3ebc24 100644 Binary files a/families/rmg_reaction_families_3.cdx and b/families/rmg_reaction_families_3.cdx differ diff --git a/families/rmg_reaction_families_5.cdx b/families/rmg_reaction_families_5.cdx new file mode 100644 index 0000000000..f3b8af53aa Binary files /dev/null and b/families/rmg_reaction_families_5.cdx differ diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index aa3de5c70f..9e9085555a 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -156,59 +156,59 @@ entry( label = "Carbene_D_triplet", - group = + group = """ 1 C u2 p0 {2,D} 2 C u0 {1,D} """, shortDesc = u"""""", - longDesc = + longDesc = u""" restricts C2O, see RMG-Py issue #514 """, ) -entry( - label = "Carbene_D_singlet", - group = -""" -1 C u0 p1 {2,D} -2 C u0 {1,D} -""", - shortDesc = u"""""", - longDesc = -u""" -restricts H2CC, see RMG-Py issue #514 -""", -) +# entry( +# label = "Carbene_D_singlet", +# group = +# """ +# 1 C u0 p1 {2,D} +# 2 C u0 {1,D} +# """, +# shortDesc = u"""""", +# longDesc = +# u""" +# +# """, +# ) entry( label = "Carbene_S_triplet", - group = + group = """ 1 C u2 p0 {2,S} 2 R!H u0 {1,S} """, shortDesc = u"""""", - longDesc = + longDesc = u""" """, ) -entry( - label = "Carbene_S_singlet", - group = -""" -1 C u0 p1 {2,S} -2 R!H u0 {1,S} -""", - shortDesc = u"""""", - longDesc = -u""" -restricts HCOH, see RMG-Py issue #514 -""", -) +# entry( +# label = "Carbene_S_singlet", +# group = +# """ +# 1 C u0 p1 {2,S} +# 2 R!H u0 {1,S} +# """, +# shortDesc = u"""""", +# longDesc = +# u""" +# +# """, +# ) entry( label = "O3", diff --git a/input/kinetics/families/6_membered_central_C-C_shift/groups.py b/input/kinetics/families/6_membered_central_C-C_shift/groups.py new file mode 100644 index 0000000000..5fc935fbab --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -0,0 +1,94 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "6_membered_central_C-C_shift/groups" +shortDesc = u"Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" +longDesc = u""" +Taken from: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + +template(reactants=["1_5_unsaturated_hexane"], products=["1_5_unsaturated_hexane"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*1', 1, '*6'], +]) + +boundaryAtoms = ["*1", "*6"] + +entry( + index = 1, + label = "1_5_unsaturated_hexane", + group= + """ + 1 *3 C u0 {2,S} {3,[S,D]} + 2 *4 C u0 {1,S} {4,[S,D]} + 3 *2 C u0 {1,[S,D]} {5,[D,T]} + 4 *5 C u0 {2,[S,D]} {6,[D,T]} + 5 *1 C u0 {3,[D,T]} + 6 *6 C u0 {4,[D,T]} + """, + kinetics = None, +) + +entry( + index = 2, + label = "1_5_hexadiyne", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Ct u0 {1,S} {5,T} +4 *5 Ct u0 {2,S} {6,T} +5 *1 Ct u0 {3,T} +6 *6 Ct u0 {4,T} +""", + kinetics = None, +) + +entry( + index = 2, + label = "1_2_4_5_hexatetraene", + group= +""" +1 *3 Cd u0 {2,S} {3,D} +2 *4 Cd u0 {1,S} {4,D} +3 *2 Cdd u0 {1,D} {5,D} +4 *5 Cdd u0 {2,D} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "1_5_hexadiene", + group= +""" +1 *3 C u0 {2,S} {3,S} +2 *4 C u0 {1,S} {4,S} +3 *2 Cd u0 {1,S} {5,D} +4 *5 Cd u0 {2,S} {6,D} +5 *1 C u0 {3,D} +6 *6 C u0 {4,D} +""", + kinetics = None, +) + +tree( +""" +L1: 1_5_unsaturated_hexane + L2: 1_5_hexadiyne + L2: 1_2_4_5_hexatetraene + L2: 1_5_hexadiene +""" +) + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/rules.py b/input/kinetics/families/6_membered_central_C-C_shift/rules.py new file mode 100644 index 0000000000..e4c3811d12 --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/rules.py @@ -0,0 +1,12 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "6_membered_central_C-C_shift/rules" +shortDesc = u"Concerted shift of the central C-C bond in an 1,5-unsaturated hexane to between the end atoms" +longDesc = u""" +Taken from: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt new file mode 100644 index 0000000000..8abfdd0d64 --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/dictionary.txt @@ -0,0 +1,56 @@ +C6H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *5 C u0 p0 c0 {2,S} {6,T} +5 *3 C u0 p0 c0 {3,T} {11,S} +6 *4 C u0 p0 c0 {4,T} {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} + +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *5 C u0 p0 c0 {2,S} {6,T} +5 *1 C u0 p0 c0 {3,T} {11,S} +6 *6 C u0 p0 c0 {4,T} {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} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *6 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,D} +6 *5 C u0 p0 c0 {2,D} {4,D} +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} + +C6H6-3 +1 *3 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 *6 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *2 C u0 p0 c0 {1,D} {3,D} +6 *5 C u0 p0 c0 {2,D} {4,D} +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} + diff --git a/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py new file mode 100644 index 0000000000..f43d0cbcc3 --- /dev/null +++ b/input/kinetics/families/6_membered_central_C-C_shift/training/reactions.py @@ -0,0 +1,38 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "6_membered_central_C-C_shift/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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.30946e+10, 's^-1'), n=0.360276, Ea=(144.706, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: I <=> II +""", +) + + + +entry( + index = 2, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(9.06322e+11, 's^-1'), n=-0.0265989, Ea=(166.561, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", + longDesc = +u""" +Taken from entry: II <=> I +""", +) + diff --git a/input/kinetics/families/Birad_R_Recombination/training/reactions.py b/input/kinetics/families/Birad_R_Recombination/training/reactions.py index bd03120a58..374a5b65dd 100644 --- a/input/kinetics/families/Birad_R_Recombination/training/reactions.py +++ b/input/kinetics/families/Birad_R_Recombination/training/reactions.py @@ -57,7 +57,7 @@ #u""" #Taken from the SOxNOx library, Part of the "SOx" subset #T range: 200-2000 K -#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328–11335 doi: 10.1021/jp9924070 +#A. Goumri, J-D.R. Rocha, D. Laakso, C.E. Smith, P. Marshall, J. Phys. Chem. A, 1999, 103(51), 11328-11335 doi: 10.1021/jp9924070 #Table 7 on p. 11333 #calculations done at the QCISD(T)/6-311+G(3df,2p)//MP2=FULL/6-31G(d) level of theory #Originally a Troe expression was given, only k_inf is taken here diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py new file mode 100644 index 0000000000..bf79975ec6 --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups.py @@ -0,0 +1,68 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ + u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ + u"cyclohexane product" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + +template(reactants=["1_3_hexadien_5_yne"], products=["unsaturated_singlet_carbene_cyclohexane"], ownReverse=False) + +reverse = "Concerted_Retro_Intra_Diels_alder_monocyclic_singlet_carbene_disproportionation" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*1', 1, '*6'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['BREAK_BOND', '*6', 1, '*7'], + ['FORM_BOND', '*5', 1, '*7'], + ['GAIN_PAIR', '*6', '1'], +]) + +boundaryAtoms = ["*1", "*7"] + +entry( + index = 1, + label = "1_3_hexadien_5_yne", + group = 'OR{linear_1_3_hexadien_5_yne}', + kinetics = None, +) + +entry( + index = 2, + label = "linear_1_3_hexadien_5_yne", + group = +""" +1 *3 Cd u0 {2,S} {3,D} {8,S} +2 *2 Cd u0 {1,S} {4,D} {7,S} +3 *4 Cd u0 {1,D} {5,S} {9,S} +4 *1 Cd u0 {2,D} {11,S} {12,S} +5 *5 Ct u0 {3,S} {6,T} +6 *6 Ct u0 p0 {5,T} {10,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 *7 H u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} +""", + kinetics = None, +) + +tree( +""" +L1: 1_3_hexadien_5_yne + L2: linear_1_3_hexadien_5_yne +""" +) + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py new file mode 100644 index 0000000000..7478362e4c --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/rules.py @@ -0,0 +1,14 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/groups" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 1_3_hexadien_5_yne backbone " \ + u"(C=C-C=C-C#C) with simultaneous 1,2-H shift over an unsaturated bond to form an unsaturated singlet carbene " \ + u"cyclohexane product" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt new file mode 100644 index 0000000000..ff845e0e3f --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *6 C u0 p0 c0 {5,T} {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 {4,S} +12 *7 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *6 C u0 p1 c0 {1,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 {3,S} +11 H u0 p0 c0 {4,S} +12 *7 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py new file mode 100644 index 0000000000..12a7515540 --- /dev/null +++ b/input/kinetics/families/Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/training/reactions.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH/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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.65505e+13, 's^-1'), n=-0.215087, Ea=(217.397, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: VIII <=> IX +""", +) + diff --git a/input/kinetics/families/Cyclopentadiene_scission/groups.py b/input/kinetics/families/Cyclopentadiene_scission/groups.py new file mode 100644 index 0000000000..ae49540581 --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/groups.py @@ -0,0 +1,55 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclopentadiene_scission/groups" +shortDesc = u"Scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene" +longDesc = u""" +Currently, family will only scission a fused CPD + cyclopropane bicyclic subunit using calculated kinetics from 2003 +Miller and Klippenstein Propargyl recombination PES. Data needed before other entries can be added (e.g., simple CPD +scission) +""" + +template(reactants=["CPD_backbone"], products=["conjugated_singlet_carbene"], ownReverse=False) + +reverse = "Intra_singlet_carbene_addition" + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['CHANGE_BOND', '*1', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*3'], + ['GAIN_PAIR', '*2', '1'] +]) + +boundaryAtoms = ["*1", "*2"] + +entry( + index = 1, + label = "CPD_backbone", + group ='OR{fused_CPD_cyclopropane_bicyclic}', + kinetics = None, +) + +entry( + index = 2, + label = "fused_CPD_cyclopropane_bicyclic", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 Cd u0 {1,S} {3,D} {6,S} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} +6 C u0 {1,S} {2,S} +""", + kinetics = None, +) + +tree( +""" +L1: CPD_backbone + L2: fused_CPD_cyclopropane_bicyclic +""" +) + diff --git a/input/kinetics/families/Cyclopentadiene_scission/rules.py b/input/kinetics/families/Cyclopentadiene_scission/rules.py new file mode 100644 index 0000000000..b3344bdb02 --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclopentadiene_scission/rules" +shortDesc = u"Scission of one of the adjacent single bonds in a CPD subunit to form a conjugated singlet carbene" +longDesc = u""" + +""" \ No newline at end of file diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt b/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt new file mode 100644 index 0000000000..2b24cd12c4 --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {10,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {11,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 {6,S} +12 H u0 p0 c0 {5,S} + +C6H6-2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {10,S} +4 *4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 *3 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *2 C u0 p1 c0 {1,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 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py new file mode 100644 index 0000000000..cddb72da67 --- /dev/null +++ b/input/kinetics/families/Cyclopentadiene_scission/training/reactions.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Cyclopentadiene_scission/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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: B <=> IX +""", +) + diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 55c76e4006..9c160c8e97 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -1878,9 +1878,9 @@ 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 +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 DOI: 10.1002/bbpc.19940980615 """, ) @@ -1903,9 +1903,9 @@ 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 +Michael Rohrig and Heinz Georg Wagner +A kinetic study about the reactions of NH(X3\Sigma-) with hydrocarbons part 1: Saturated hydrocarbons and acetaldehyde +Berichte der Bunsengesellschaft fur physikalische Chemie Volume 98, Issue 6, pages 858-863, June 1994 DOI: 10.1002/bbpc.19940980615 """, ) @@ -1928,8 +1928,8 @@ 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 +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 """, ) @@ -1950,7 +1950,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -1970,7 +1970,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -1990,7 +1990,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2010,7 +2010,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2030,7 +2030,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2050,7 +2050,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2070,7 +2070,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2090,7 +2090,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2110,7 +2110,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2130,7 +2130,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2150,7 +2150,7 @@ longDesc = u""" Rate comes from quantum calculation at CBS-QB3 level -J. Phys. Chem. A 2016, 120, 8941−8948; doi: 10.1021/acs.jpca.6b09357 +J. Phys. Chem. A 2016, 120, 8941-8948; doi: 10.1021/acs.jpca.6b09357 """, ) @@ -2193,7 +2193,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843–861, doi: 10.1002/kin.550220805 +D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, ) @@ -2237,7 +2237,7 @@ u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 265 -calculations done at the G2M(CC2)//B3LYP/6-311þþG(3df,2p) level of theoty +calculations done at the G2M(CC2)//B3LYP/6-311++G(3df,2p) level of theoty """, ) @@ -2252,7 +2252,7 @@ u""" P. Raghunath, N.T. Nghia, M.C. Lin, Advances in Quantum Chemistry, 2014, 69, 253-301, doi: 10.1016/B978-0-12-800345-9.00007-6 p. 269 -CCSD(T)//BHandHLYP/6-311þþG(3df,2p) level of theoty +CCSD(T)//BHandHLYP/6-311++G(3df,2p) level of theoty Pressure independent at least up to 100 atm """, ) @@ -2358,7 +2358,7 @@ longDesc = u""" Shock Tube -H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136–2140, doi: 10.1021/jp952472j +H. Shiina, M. Oya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(6), 2136-2140, doi: 10.1021/jp952472j """, ) @@ -2371,7 +2371,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202–17206, doi: 10.1021/jp961252i +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube T > 830 K """, @@ -2386,7 +2386,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202–17206, doi: 10.1021/jp961252i +K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube T > 830 K """, @@ -2443,7 +2443,7 @@ shortDesc = u"""Training reaction from kinetics library: SOxNOx""", longDesc = u""" -C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60–66, doi: 10.1021/jp962286t +C.C. Hsu, M.C. Lin, A.M. Mebel, C.F. Melius, J. Phys. Chem. A, 1997, 101(1), 60-66, doi: 10.1021/jp962286t G2 and BAC-MP4 """, ) @@ -2500,7 +2500,7 @@ longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2003, 35(5), 184-190, doi: 10.1002/kin.10115 -calculations done at the G2M//B3LYP/6−311+G(d,p) and G2M//MPW1PW91/6−311+G(3df,2p) levels of theory +calculations done at the G2M//B3LYP/6-311+G(d,p) and G2M//MPW1PW91/6-311+G(3df,2p) levels of theory * There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. """, ) diff --git a/input/kinetics/families/H_shift_cyclopentadiene/groups.py b/input/kinetics/families/H_shift_cyclopentadiene/groups.py deleted file mode 100644 index cd51634453..0000000000 --- a/input/kinetics/families/H_shift_cyclopentadiene/groups.py +++ /dev/null @@ -1,41 +0,0 @@ -#!/usr/bin/env python -# encoding: utf-8 - -name = "H_shift_cyclopentadiene/groups" -shortDesc = u"" -longDesc = u""" - -""" - -template(reactants=["cyclopentadiene"], products=["cyclopentadiene"], ownReverse=True) - -recipe(actions=[ - ['BREAK_BOND', '*1', 1, '*6'], - ['FORM_BOND', '*2', 1, '*6'], - ['CHANGE_BOND', '*2', -1, '*3'], - ['CHANGE_BOND', '*4', -1, '*5'], - ['CHANGE_BOND', '*1', 1, '*5'], - ['CHANGE_BOND', '*4', 1, '*3'], -]) - -entry( - index = 1, - label = "cyclopentadiene", - group = -""" -1 *1 C u0 {2,S} {5,S} {6,S} -2 *2 C u0 {1,S} {3,D} -3 *3 C u0 {2,D} {4,S} -4 *4 C u0 {3,S} {5,D} -5 *5 C u0 {1,S} {4,D} -6 *6 H u0 {1,S} -""", - kinetics = None, -) - -tree( -""" -L1: cyclopentadiene -""" -) - diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py new file mode 100644 index 0000000000..ed50e20925 --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/groups.py @@ -0,0 +1,164 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_2+2_cycloaddition_Cd/groups" +shortDesc = u"2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene subunit" +longDesc = u""" + +""" + +template(reactants=["1,3-butadiene_backbone"], products=["unsaturated_four_ring"], ownReverse=False) + +reverse = "Four_Ring_Open" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['FORM_BOND', '*1', 1, '*3'], + ['CHANGE_BOND', '*2', 1, '*4'], +]) + +boundaryAtoms = ["*1", "*3"] + +entry( + index = 1, + label = "1,3-butadiene_backbone", + group = +""" +1 *1 C u0 {2,D} +2 *2 Cd u0 {1,D} {3,S} +3 *4 Cd u0 {2,S} {4,D} +4 *3 C u0 {3,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "C=C_1", + group= +""" +1 *1 C u0 +""", + kinetics = None, +) + +entry( + index = 3, + label = "CdH2_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "CdH(C)_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "Cd(C)C_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "CddC_1", + group = +""" +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 7, + label = "C=C_2", + group= +""" +1 *3 C u0 +""", + kinetics = None, +) + +entry( + index = 8, + label = "CdH2_2", + group = +""" +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "CdH(C)_2", + group = +""" +1 *3 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Cd(C)C_2", + group = +""" +1 *3 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 10, + label = "CddC_2", + group = +""" +1 *3 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +tree( +""" +L1: 1,3-butadiene_backbone +L1: C=C_1 + L2: CdH2_1 + L2: CdH(C)_1 + L2: Cd(C)C_1 + L2: CddC_1 +L1: C=C_2 + L2: CdH2_2 + L2: CdH(C)_2 + L2: Cd(C)C_2 + L2: CddC_2 +""" +) diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py new file mode 100644 index 0000000000..8e5e632fbe --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_2+2_cycloaddition_Cd/rules" +shortDesc = u"2+2 cycloaddition between alkene subunits on a 1,3-butadiene backbone to form cyclobutene" +longDesc = u""" + +""" \ No newline at end of file diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt new file mode 100644 index 0000000000..db9deefe16 --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *2 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,D} +6 *3 C u0 p0 c0 {2,D} {4,D} +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} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *3 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +4 *4 C u0 p0 c0 {2,S} {3,D} {8,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 H u0 p0 c0 {3,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 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py new file mode 100644 index 0000000000..0891e88a81 --- /dev/null +++ b/input/kinetics/families/Intra_2+2_cycloaddition_Cd/training/reactions.py @@ -0,0 +1,24 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_2+2_cycloaddition_Cd/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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.99998e+11, 's^-1'), n=0.0559095, Ea=(122.413, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: II <=> III +""", +) + diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py new file mode 100644 index 0000000000..0e35fa95a7 --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/groups.py @@ -0,0 +1,222 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_5_membered_conjugated_C=C_C=C_addition/groups" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ + u"form a 5-membered conjugated cyclic singlet carbene" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" + +template(reactants=["C=C=C-C=C"], products=["C1-CJ2(S)-C=C-C-C1"], ownReverse=False) + +reverse = "5_membered_cyclic_conjugated_singlet_carbene_scission" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*5'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['FORM_BOND', '*1', 1, '*2'], + ['CHANGE_BOND', '*3', 1, '*4'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['GAIN_PAIR', '*5', '1'], + +]) + +boundaryAtoms = ["*1", "*2"] + +entry( + index = 1, + label = "C=C=C-C=C", + group= +""" +1 *4 Cd u0 {2,S} {4,D} +2 *3 Cd u0 {1,S} {5,D} +3 *1 C u0 {4,D} +4 *5 Cdd u0 {1,D} {3,D} +5 *2 C u0 {2,D} +""", + kinetics = None, +) + +entry( + index = 2, + label = "C=C=C_End", + group = +""" +1 *1 C u0 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "C=C=CdH2", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "C=C=CdHC", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "C=C=Cd(C)C", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "C=C=CddC", + group = +""" +1 *1 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "C-C=C_End", + group = +""" +1 *2 C u0 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "C-C=CdH2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "C-C=CdHC", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "C-C=Cd(C)C", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "C-C=CddC", + group = +""" +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +tree( +""" +L1: C=C=C-C=C +L1: C=C=C_End + L2: C=C=CdH2 + L2: C=C=CdHC + L2: C=C=Cd(C)C + L2: C=C=CddC +L1: C-C=C_End + L2: C-C=CdH2 + L2: C-C=CdHC + L2: C-C=Cd(C)C + L2: C-C=CddC +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py new file mode 100644 index 0000000000..c207cc6ea5 --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/rules.py @@ -0,0 +1,12 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_5_membered_conjugated_C=C_C=C_addition/rules" +shortDesc = u"Concerted intramolecular addition of two alkene groups in a 5-membered conjugated backbone (C=C=C-C=C) to" \ + u"form a 5-membered conjugated cyclic singlet carbene" +longDesc = u""" +From 2003 Miller and Klippenstein Propargyl recombination PES: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" \ No newline at end of file diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt new file mode 100644 index 0000000000..a07541a49a --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/dictionary.txt @@ -0,0 +1,28 @@ +C6H6 +1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {3,D} +6 *2 C u0 p0 c0 {2,D} {4,D} +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} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 *3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 *4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *5 C u0 p1 c0 {1,S} {4,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 {5,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py new file mode 100644 index 0000000000..04c8a2047e --- /dev/null +++ b/input/kinetics/families/Intra_5_membered_conjugated_C=C_C=C_addition/training/reactions.py @@ -0,0 +1,25 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_5_membered_conjugated_C=C_C=C_addition/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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.16177e+12, 's^-1'), n=-0.0456701, Ea=(160.977, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: II <=> A +""", +) + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py new file mode 100644 index 0000000000..869c21b4f2 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/groups.py @@ -0,0 +1,96 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder_monocyclic/groups" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ + u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +longDesc = u""" + +""" + +template(reactants=["1_3_5_unsaturated_hexane"], products=["unsaturated_cyclohexane"], ownReverse=False) + +reverse = "Intra_Retro_Diels_alder_monocyclic" + +recipe(actions=[ + ['CHANGE_BOND', '*1', -1, '*2'], + ['CHANGE_BOND', '*3', -1, '*4'], + ['CHANGE_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*5', -1, '*6'], + ['CHANGE_BOND', '*4', 1, '*5'], + ['FORM_BOND', '*1', 1, '*6'], +]) + +boundaryAtoms = ["*1", "*6"] + +entry( + index = 1, + label = "1_3_5_unsaturated_hexane", + group="OR{linear_1_3_5_hexatriene, fulvene, linear_1_3_hexadien_5_yne}", + kinetics = None, +) + +entry( + index = 3, + label = "linear_1_3_5_hexatriene", + group = +""" +1 *3 Cd u0 {2,S} {3,D} {10,S} +2 *2 Cd u0 {1,S} {4,D} {9,S} +3 *4 Cd u0 {1,D} {5,S} {11,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} {12,S} +6 *6 C u0 {5,D} +9 R u0 {2,S} +10 R u0 {1,S} +11 R u0 {3,S} +12 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 4, + label = "fulvene", + group = +""" +1 *3 Cd u0 {2,S} {3,D} +2 *2 Cd u0 {1,S} {4,D} {6,S} +3 *4 Cd u0 {1,D} {5,S} +4 *1 C u0 {2,D} +5 *5 Cd u0 {3,S} {6,D} +6 *6 Cd u0 {5,D} {2,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "linear_1_3_hexadien_5_yne", + group = +""" +1 *3 Cd u0 {2,S} {3,D} {8,S} +2 *2 Cd u0 {1,S} {4,D} {7,S} +3 *4 Cd u0 {1,D} {5,S} {9,S} +4 *1 Cd u0 {2,D} {11,S} {12,S} +5 *5 Ct u0 {3,S} {6,T} +6 *6 Ct u0 p0 {5,T} {10,S} +7 R u0 {2,S} +8 R u0 {1,S} +9 R u0 {3,S} +10 R u0 {6,S} +11 R u0 {4,S} +12 R u0 {4,S} +""", + kinetics = None, +) + +tree( +""" +L1: 1_3_5_unsaturated_hexane + L2: linear_1_3_5_hexatriene + L2: fulvene + L2: linear_1_3_hexadien_5_yne +""" +) + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py new file mode 100644 index 0000000000..63c446dd7e --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/rules.py @@ -0,0 +1,10 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder_monocyclic/rules" +shortDesc = u"Intramolecular ring-closure by concerted addition of two alkene end groups in a 6-membered conjugated " \ + u"backbone (C=C-C=C-C=C) to an unsaturated cyclohexane product" +longDesc = u""" + +""" + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt new file mode 100644 index 0000000000..df92988b33 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/dictionary.txt @@ -0,0 +1,56 @@ +C6H6-4 +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *5 C u0 p0 c0 {1,S} {6,D} {10,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {11,S} +6 *4 C u0 p0 c0 {4,D} {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 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 *1 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *6 C u0 p0 c0 {5,T} {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 {4,S} +12 H u0 p0 c0 {6,S} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *3 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *6 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *4 C u0 p0 c0 {3,S} {6,D} {12,S} +6 *5 C u0 p0 c0 {4,D} {5,D} +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 {5,S} + +C6H6-3 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *3 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *6 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 *5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 *1 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} + diff --git a/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py new file mode 100644 index 0000000000..5247a57236 --- /dev/null +++ b/input/kinetics/families/Intra_Diels_alder_monocyclic/training/reactions.py @@ -0,0 +1,37 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_Diels_alder_monocyclic/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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.18043e+12, 's^-1'), n=-0.303917, Ea=(156.176, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: VIII <=> X +""", +) + +entry( + index = 2, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.012e+13, 's^-1'), n=0.1, Ea=(41.203, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: IV <=> B +""", +) + diff --git a/input/kinetics/families/Intra_Diels_alder/groups.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py similarity index 98% rename from input/kinetics/families/Intra_Diels_alder/groups.py rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py index 7b2a910e5f..098c78105b 100644 --- a/input/kinetics/families/Intra_Diels_alder/groups.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/groups.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Intra_Diels_alder/groups" +name = "Intra_Retro_Diels_alder_bicyclic/groups" shortDesc = u"" longDesc = u""" diff --git a/input/kinetics/families/Intra_Diels_alder/rules.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py similarity index 89% rename from input/kinetics/families/Intra_Diels_alder/rules.py rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py index fcb9fc1880..f259a9daff 100644 --- a/input/kinetics/families/Intra_Diels_alder/rules.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/rules.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Intra_Diels_alder/rules" +name = "Intra_Retro_Diels_alder_bicyclic/rules" shortDesc = u"" longDesc = u""" diff --git a/input/kinetics/families/Intra_Diels_alder/training/dictionary.txt b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/dictionary.txt similarity index 100% rename from input/kinetics/families/Intra_Diels_alder/training/dictionary.txt rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/dictionary.txt diff --git a/input/kinetics/families/Intra_Diels_alder/training/reactions.py b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/reactions.py similarity index 82% rename from input/kinetics/families/Intra_Diels_alder/training/reactions.py rename to input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/reactions.py index 3db1ef27c3..f0f5e6108c 100644 --- a/input/kinetics/families/Intra_Diels_alder/training/reactions.py +++ b/input/kinetics/families/Intra_Retro_Diels_alder_bicyclic/training/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "Intra_Diels_alder/training" +name = "Intra_Retro_Diels_alder_bicyclic/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 diff --git a/input/kinetics/families/Intra_ene_reaction/groups.py b/input/kinetics/families/Intra_ene_reaction/groups.py new file mode 100644 index 0000000000..8574a25d90 --- /dev/null +++ b/input/kinetics/families/Intra_ene_reaction/groups.py @@ -0,0 +1,410 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Intra_ene_reaction/groups" +shortDesc = u"6-membered Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" +longDesc = u""" + +""" + +template(reactants=["1_3_unsaturated_pentane_backbone"], products=["1_3_unsaturated_pentane_backbone"], ownReverse=True) + +recipe(actions=[ + ['BREAK_BOND', '*1', 1, '*6'], + ['FORM_BOND', '*2', 1, '*6'], + ['CHANGE_BOND', '*2', -1, '*3'], + ['CHANGE_BOND', '*4', -1, '*5'], + ['CHANGE_BOND', '*1', 1, '*5'], + ['CHANGE_BOND', '*4', 1, '*3'], +]) + +boundaryAtoms = ["*1", "*2"] + +entry( + index = 1, + label = "1_3_unsaturated_pentane_backbone", + group= + """ + 1 *1 C u0 {5,[S,D]} {6,S} + 2 *2 C u0 {3,[D,T]} + 3 *3 C u0 {2,[D,T]} {4,[S,D]} + 4 *4 C u0 {3,[S,D]} {5,[D,T]} + 5 *5 C u0 {1,[S,D]} {4,[D,T]} + 6 *6 H u0 {1,S} + """, + kinetics = None, +) + +entry( + index = 2, + label = "CH_end", + group = +""" +1 *1 C u0 {2,S} +2 *6 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "unsaturated_end", + group = +""" +1 *2 C u0 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "cyclopentadiene", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 C u0 {1,S} {3,D} +3 *3 Cd u0 {2,D} {4,S} +4 *4 Cd u0 {3,S} {5,D} +5 *5 Cd u0 {1,S} {4,D} +6 *6 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 5, + label = "1_3_4_pentatriene", + group = +""" +1 *1 C u0 {5,D} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cdd u0 {1,D} {4,D} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} +""", + kinetics = None, +) + +entry( + index = 6, + label = "1_3_pentadiene", + group = +""" +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,D} +3 *3 Cd u0 {2,D} {4,S} {7,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cd u0 {1,S} {4,D} {9,S} +6 *6 H u0 {1,S} +7 R u0 {3,S} +8 R u0 {4,S} +9 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 7, + label = "1_pentyn_3_ene", + group = +""" +1 *1 C u0 {5,S} {6,S} +2 *2 C u0 {3,T} +3 *3 Ct u0 {2,T} {4,S} +4 *4 Cd u0 {3,S} {5,D} {8,S} +5 *5 Cd u0 {1,S} {4,D} {9,S} +6 *6 H u0 {1,S} +8 R u0 {4,S} +9 R u0 {5,S} +""", + kinetics = None, +) + +entry( + index = 8, + label = "CdH2_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "CdHC_1", + group = +""" +1 *1 Cd u0 {2,S} {3,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CH3_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CH2(C)_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 H u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CH(C)C_1", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {4,S} +2 *6 H u0 {1,S} +3 C u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CH=C_1", + group = +""" +1 *1 Cd u0 {2,S} {3,D} +2 *6 H u0 {1,S} +3 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CdH2_2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 15, + label = "CdHC_2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 16, + label = "Cd(C)C_2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 C u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "CddC_2", + group = +""" +1 *2 Cdd u0 {2,D} +2 C u0 {1,D} +""", + kinetics = None, +) + +entry( + index = 18, + label = "CtH_2", + group = +""" +1 *2 Ct u0 {2,S} +2 H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 19, + label = "CtC_2", + group = +""" +1 *2 Ct u0 {2,S} +2 C u0 {1,S} +""", + kinetics = None, +) + +tree( +""" +L1: 1_3_unsaturated_pentane_backbone + L2: cyclopentadiene + L2: 1_3_4_pentatriene + L2: 1_3_pentadiene + L2: 1_pentyn_3_ene +L1: CH_end + L2: CdH2_1 + L2: CdHC_1 + L2: CH3_1 + L2: CH2(C)_1 + L2: CH(C)C_1 + L2: CH=C_1 +L1: unsaturated_end + L2: CdH2_2 + L2: CdHC_2 + L2: Cd(C)C_2 + L2: CddC_2 + L2: CtH_2 + L2: CtC_2 +""" +) + +forbidden( + label = "fulvene_H_shift_ring_edge_to_tail", + group = +""" +1 *2 C u0 {2,D} +2 *3 C u0 {1,D} {3,S} {4,S} +3 C ux {2,S} {5,S} +4 *4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} {7,S} +6 *5 C u0 {4,D} {5,S} +7 *6 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on the far edge of a fulvene-like ring molecule from shifting to the tail +""", +) + +forbidden( + label = "fulvene_H_shift_tail_to_ring_edge", + group = +""" +1 *1 C u0 {2,S} {7,S} +2 *5 C u0 {1,S} {3,S} {4,D} +3 C ux {2,S} {5,S} +4 *4 C u0 {2,D} {6,S} +5 *2 C u0 {3,S} {6,D} +6 *3 C u0 {4,S} {5,D} +7 *6 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents an H on the tail of a fulvene-like molecule from shifting to the far edge of the ring +""", +) + +forbidden( + label = "H_shift_to_single_resonant_radical_CPD", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} {2,S} +2 *2 C u0 {3,[D,T]} {1,S} +3 *3 C u0 {2,[D,T]} {4,[S,D]} {7,S} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} +6 *6 H u0 {1,S} +7 C u1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family +""", +) + +forbidden( + label = "H_shift_to_double_resonant_radical_CPD", + group = +""" +1 *1 C u0 {5,[S,D]} {6,S} {2,S} +2 *2 C u0 {3,[D,T]} {1,S} +3 *3 C u0 {2,[D,T]} {4,[S,D]} +4 *4 C u0 {3,[S,D]} {5,[D,T]} +5 *5 C u0 {1,[S,D]} {4,[D,T]} {7,S} +6 *6 H u0 {1,S} +7 C u1 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Forbid an H from shifting to a doubly resonant radical site on a CPD ring, +in order to avoid redundancy with Intra_H_migration family +""", +) \ No newline at end of file diff --git a/input/kinetics/families/H_shift_cyclopentadiene/rules.py b/input/kinetics/families/Intra_ene_reaction/rules.py similarity index 67% rename from input/kinetics/families/H_shift_cyclopentadiene/rules.py rename to input/kinetics/families/Intra_ene_reaction/rules.py index 3cae4d7006..d123848b4f 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/rules.py +++ b/input/kinetics/families/Intra_ene_reaction/rules.py @@ -1,14 +1,14 @@ #!/usr/bin/env python # encoding: utf-8 -name = "H_shift_cyclopentadiene/rules" -shortDesc = u"" +name = "Intra_ene_reaction/rules" +shortDesc = u"Intramolecular H-shift from an allylic to an unsaturated endgroup (like in cyclopentadiene)" longDesc = u""" """ entry( index = 1, - label = "cyclopentadiene", + label = "cyclopentadiene;CH_end;unsaturated_end", kinetics = ArrheniusEP( A = (5.06e+07, 's^-1'), n = 1.74, diff --git a/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt similarity index 68% rename from input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt rename to input/kinetics/families/Intra_ene_reaction/training/dictionary.txt index a9fac39494..7f94ed9e7b 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt +++ b/input/kinetics/families/Intra_ene_reaction/training/dictionary.txt @@ -36,6 +36,34 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} +C6H6 +1 *4 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *3 C u0 p0 c0 {1,S} {6,D} {8,S} +3 *1 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 *5 C u0 p0 c0 {1,D} {3,D} +6 *2 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *6 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} + +C6H6-4 +1 *5 C u0 p0 c0 {2,S} {5,D} {7,S} +2 *4 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {10,S} {11,S} +4 *2 C u0 p0 c0 {6,D} {9,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,D} +6 *3 C u0 p0 c0 {2,D} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *6 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + C7H9-4 multiplicity 2 1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} @@ -55,24 +83,24 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C9H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 C u0 p0 c0 {1,S} {8,D} {12,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} -6 C u0 p0 c0 {2,S} {9,D} {15,S} -7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} -8 C u0 p0 c0 {4,D} {9,S} {17,S} -9 C u0 p0 c0 {6,D} {8,S} {16,S} -10 *6 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +C7H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 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 {1,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} C7H9-3 multiplicity 2 @@ -93,22 +121,50 @@ multiplicity 2 15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {7,S} -C7H9-2 -multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} -2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} -5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} -7 C u1 p0 c0 {2,S} {15,S} {16,S} -8 *6 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 {1,S} +C6H6-2 +1 *3 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *5 C u0 p0 c0 {3,S} {6,T} +6 *1 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 *6 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} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *5 C u0 p0 c0 {2,S} {3,D} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *3 C u0 p0 c0 {3,S} {6,T} +6 *2 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {1,S} +8 *6 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} +12 H u0 p0 c0 {6,S} + +C9H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 *6 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 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} diff --git a/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py b/input/kinetics/families/Intra_ene_reaction/training/reactions.py similarity index 61% rename from input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py rename to input/kinetics/families/Intra_ene_reaction/training/reactions.py index 014ca8e09c..eb9cb0c762 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py +++ b/input/kinetics/families/Intra_ene_reaction/training/reactions.py @@ -1,7 +1,7 @@ #!/usr/bin/env python # encoding: utf-8 -name = "H_shift_cyclopentadiene/training" +name = "Intra_ene_reaction/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 @@ -50,3 +50,33 @@ """, ) + + +entry( + index = 4, + label = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.08398e+09, 's^-1'), n=0.809263, Ea=(163.807, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: II <=> VIII +""", +) + + + +entry( + index = 5, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.16475e+09, 's^-1'), n=0.737748, Ea=(218.723, 'kJ/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P_reverse""", + longDesc = +u""" +Taken from entry: VIII <=> II +""", +) + diff --git a/input/kinetics/families/R_Recombination/rules.py b/input/kinetics/families/R_Recombination/rules.py index e0febdabc5..9698d6d250 100644 --- a/input/kinetics/families/R_Recombination/rules.py +++ b/input/kinetics/families/R_Recombination/rules.py @@ -2437,7 +2437,7 @@ 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) +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 @@ -2475,8 +2475,8 @@ 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 +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 diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index a8e3490115..5fb163ad39 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -270,7 +270,7 @@ 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 +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) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py new file mode 100644 index 0000000000..0b2a0431b3 --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -0,0 +1,369 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Intra_Disproportionation/groups" +shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = u""" +Reaction site *1 should always be a singlet in this family. +""" + +template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False) + +reverse = "SingletCarbenefromMultipleBond" + +recipe(actions=[ + ['LOSE_PAIR', '*1', '1'], + ['FORM_BOND', '*1', 1, '*3'], + ['BREAK_BOND', '*2', 1, '*3'], + ['CHANGE_BOND', '*1', 1, '*2'], +]) + +boundaryAtoms = ["*1", "*2"] + +entry( + index = 1, + label = "singletcarbene_CH", + group= + """ + 1 *1 C u0 p1 {2,[S,D]} + 2 *2 C u0 {1,[S,D]} {3,S} + 3 *3 H u0 {2,S} + """, + kinetics = None, +) + +entry( + index = 2, + label = "singletcarbene", + group = +""" +1 *1 C u0 p1 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "CH", + group = +""" +1 *2 C u0 {2,S} +2 *3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "fulvene_backbone", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} +2 C u0 {1,S} {3,S} {5,D} +3 C u0 {2,S} {4,D} +4 C u0 {3,D} {6,S} +5 C u0 {2,D} +6 *1 C u0 p1 {1,S} {4,S} +7 *3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "benzene_backbone", + group = +""" +1 *2 C u0 {2,S} {6,S} {7,S} +2 C u0 {1,S} {3,D} +3 C u0 {2,D} {4,S} +4 C u0 {3,S} {5,D} +5 C u0 {4,D} {6,S} +6 *1 C u0 p1 {1,S} {5,S} +7 *3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "CsJ2-C", + group = +""" +1 *1 C u0 p1 {2,S} +2 *2 C u0 {1,S} {3,S} +3 *3 H u0 {2,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "CdJ2=C", + group = +""" +1 *1 C u0 p1 {2,D} +2 *2 C u0 {1,D} {3,S} +3 *3 H u0 {2,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "CdJ2", + group = +""" +1 *1 Cd u0 p1 +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "CsJ2H", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CsJ2C", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CsJ2(CsC)", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 Cs u0 {1,S} {3,S} +3 C u0 {2,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CsJ2(C=C)", + group = +""" +1 *1 Cs u0 p1 {2,S} +2 Cd u0 {1,S} {3,D} +3 C u0 {2,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CdH2", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CdHC", + group = +""" +1 *2 Cd u0 {2,S} {3,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "CH3", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 H u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "CH2(C)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "CH2(C=C)", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 H u0 {1,S} +4 Cd u0 {1,S} {5,D} +5 C u0 {4,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "CH(C)C", + group = +""" +1 *2 Cs u0 {2,S} {3,S} {4,S} +2 *3 H u0 {1,S} +3 C u0 {1,S} +4 C u0 {1,S} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "CH=C", + group = +""" +1 *2 Cd u0 {2,S} {3,D} +2 *3 H u0 {1,S} +3 C u0 {1,D} +""", + kinetics = None, + shortDesc = "", + longDesc = +u""" + +""", +) + +tree( +""" +L1: singletcarbene_CH + L2: fulvene_backbone + L2: benzene_backbone + L2: CsJ2-C + L2: CdJ2=C +L1: singletcarbene + L2: CdJ2 + L2: CsJ2H + L2: CsJ2C + L3: CsJ2(CsC) + L3: CsJ2(C=C) +L1: CH + L2: CdH2 + L2: CdHC + L2: CH3 + L2: CH2(C) + L3: CH2(C=C) + L2: CH(C)C + L2: CH=C +""" +) \ No newline at end of file diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py new file mode 100644 index 0000000000..b8a170f5ea --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py @@ -0,0 +1,8 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Intra_Disproportionation/rules" +shortDesc = u"Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = u""" +Reaction site *1 should always be a singlet in this family. +""" diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt new file mode 100644 index 0000000000..a0120f0311 --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/dictionary.txt @@ -0,0 +1,112 @@ +C6H6 +1 *2 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 *1 C u0 p1 c0 {1,S} {4,S} +7 *3 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 {5,S} +12 H u0 p0 c0 {5,S} + +C6H6-4 +1 *2 C u0 p0 c0 {2,S} {6,D} {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} {6,S} {12,S} +6 *1 C u0 p0 c0 {1,D} {5,S} {7,S} +7 *3 H u0 p0 c0 {6,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} + +C6H6-5 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {5,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 *2 C u0 p0 c0 {4,D} {5,D} +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 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H6-6 +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,D} {11,S} +5 *2 C u0 p0 c0 {4,D} {6,S} {12,S} +6 *1 C u0 p1 c0 {1,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 {3,S} +11 H u0 p0 c0 {4,S} +12 *3 H u0 p0 c0 {5,S} + +C6H6-7 +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} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 *1 C u0 p0 c0 {4,S} {6,D} {12,S} +6 *2 C u0 p0 c0 {3,D} {5,D} +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 *3 H u0 p0 c0 {5,S} + +C6H6-2 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *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 *1 C u0 p0 c0 {2,D} {4,S} {7,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 *3 H u0 p0 c0 {5,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 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *2 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} {6,S} {12,S} +6 *1 C u0 p1 c0 {1,S} {5,S} +7 *3 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} + +C6H6-8 +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 *2 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *1 C u0 p1 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 {3,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py new file mode 100644 index 0000000000..4a9adec860 --- /dev/null +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/training/reactions.py @@ -0,0 +1,64 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Singlet_Carbene_Intra_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 = "C6H6 <=> C6H6-2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: A <=> IV +""", +) + +entry( + index = 2, + label = "C6H6-3 <=> C6H6-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: IX <=> VII +""", +) + +entry( + index = 3, + label = "C6H6-5 <=> C6H6-6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: X <=> IX +""", +) + +entry( + index = 4, + label = "C6H6-7 <=> C6H6-8", + degeneracy = 1, + kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: 2003_Miller_Propargyl_Recomb_High_P""", + longDesc = +u""" +Taken from entry: X <=> XI +""", +) + diff --git a/input/kinetics/families/intra_H_migration/groups.py b/input/kinetics/families/intra_H_migration/groups.py index caf918503d..dc166f78bc 100644 --- a/input/kinetics/families/intra_H_migration/groups.py +++ b/input/kinetics/families/intra_H_migration/groups.py @@ -5238,3 +5238,43 @@ """, ) +########## +forbidden( + label = "fulvene_H_mig_ring_edge_to_tail", + group = +""" +1 *1 C u1 {2,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *2 C u0 {3,S} {6,S} {7,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents the fulvene + H radical with radical site on the tail from abstracting an H +from the far edge of the ring +""", +) + +forbidden( + label = "fulvene_H_mig_tail_to_ring_edge", + group = +""" +1 *2 C u1 {2,S} {7,S} +2 C u0 {1,S} {3,D} {4,S} +3 C u0 {2,D} {5,S} +4 C u0 {2,S} {6,D} +5 *1 C u0 {3,S} {6,S} +6 C u0 {4,D} {5,S} +7 *3 H u0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Prevents the fulvene + H radical with radical site on the ring-edge from abstracting an H +from the end of the tail +""", +) diff --git a/input/kinetics/families/recommended.py b/input/kinetics/families/recommended.py index 4ad3dc1321..6ba4bedfc8 100644 --- a/input/kinetics/families/recommended.py +++ b/input/kinetics/families/recommended.py @@ -26,8 +26,7 @@ 'Disproportionation':True, 'HO2_Elimination_from_PeroxyRadical':True, 'H_Abstraction':True, -'H_shift_cyclopentadiene':True, -'Intra_Diels_alder':True, +'Intra_Retro_Diels_alder_bicyclic':True, 'Intra_Disproportionation':True, 'Intra_RH_Add_Endocyclic':False, 'Intra_RH_Add_Exocyclic':False, @@ -51,4 +50,12 @@ 'intra_substitutionS_isomerization':True, 'ketoenol':True, 'lone_electron_pair_bond':True, -} \ No newline at end of file +'Singlet_Carbene_Intra_Disproportionation':True, +'Intra_5_membered_conjugated_C=C_C=C_addition':True, +'Intra_Diels_alder_monocyclic':True, +'Concerted_Intra_Diels_alder_monocyclic_1,2_shiftH':True, +'Intra_2+2_cycloaddition_Cd':True, +'Intra_ene_reaction':True, +'Cyclopentadiene_scission':True, +'6_membered_central_C-C_shift':True +} diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt new file mode 100644 index 0000000000..053972ba80 --- /dev/null +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/dictionary.txt @@ -0,0 +1,182 @@ +A +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u0 p1 c0 {1,S} {4,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 {5,S} +12 H u0 p0 c0 {5,S} + +IX +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} {6,S} {12,S} +6 C u0 p1 c0 {1,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 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +B +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {11,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 {6,S} +12 H u0 p0 c0 {5,S} + +I +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,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {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} + +VI +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +VII +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {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} + +IV +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} + +II +1 C u0 p0 c0 {2,S} {5,D} {7,S} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {5,D} {9,S} {10,S} +4 C u0 p0 c0 {6,D} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,D} +6 C u0 p0 c0 {2,D} {4,D} +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} + +XI +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} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p1 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 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +VIII +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} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {5,T} {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 {4,S} +12 H u0 p0 c0 {6,S} + +V +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {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 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} + +X +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} {6,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {3,D} {5,D} +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 {5,S} + +III +1 C u0 p0 c0 {2,S} {4,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {1,S} {3,D} {8,S} +5 C u0 p0 c0 {1,D} {9,S} {10,S} +6 C u0 p0 c0 {2,D} {11,S} {12,S} +7 H u0 p0 c0 {3,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 {6,S} +12 H u0 p0 c0 {6,S} + diff --git a/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py new file mode 100644 index 0000000000..abcf93fdd9 --- /dev/null +++ b/input/kinetics/libraries/2003_Miller_Propargyl_Recomb_High_P/reactions.py @@ -0,0 +1,171 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2003_Miller_Propargyl_Recomb_High_P" +shortDesc = u"Propargyl Radical Recombination to form Fulvene and Benzene" +longDesc = u""" +TST rates calculated from QM calculations of: +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""" +entry( + index = 1, + label = "I <=> II", + degeneracy = 1, + kinetics = Arrhenius(A=(2.309e+10, 's^-1'), n=0.360, Ea=(34.586, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 2, + label = "II <=> III", + degeneracy = 1, + kinetics = Arrhenius(A=(5.000e+11, 's^-1'), n=0.056, Ea=(29.257, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 3, + label = "II <=> A", + degeneracy = 1, + kinetics = Arrhenius(A=(1.162e+12, 's^-1'), n=-0.046, Ea=(38.474, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 4, + label = "A <=> IV", + degeneracy = 1, + kinetics = Arrhenius(A=(8.067e+10, 's^-1'), n=0.649, Ea=(8.03, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 5, + label = "II <=> VIII", + degeneracy = 1, + kinetics = Arrhenius(A=(2.084e+09, 's^-1'), n=0.809, Ea=(39.151, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 6, + label = "IV <=> VI", + degeneracy = 1, + kinetics = Arrhenius(A=(2.676e+10, 's^-1'), n=1.256, Ea=(85.885, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 7, + label = "B <=> IX", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+12, 's^-1'), n=0.194, Ea=(32.274, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 8, + label = "V <=> VI", + degeneracy = 1, + kinetics = Arrhenius(A=(1.55e+11, 's^-1'), n=-0.049, Ea=(30.306, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 9, + label = "IX <=> VII", + degeneracy = 1, + kinetics = Arrhenius(A=(1.454e+12, 's^-1'), n=0.178, Ea=(0.205, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 10, + label = "VIII <=> IX", + degeneracy = 1, + kinetics = Arrhenius(A=(2.655e+13, 's^-1'), n=-0.215, Ea=(51.959, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 11, + label = "VIII <=> X", + degeneracy = 1, + kinetics = Arrhenius(A=(3.180e+12, 's^-1'), n=-0.304, Ea=(37.327, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 12, + label = "X <=> IX", + degeneracy = 1, + kinetics = Arrhenius(A=(1.865e+11, 's^-1'), n=0.577, Ea=(29.169, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 13, + label = "X <=> XI", + degeneracy = 1, + kinetics = Arrhenius(A=(3.355e+12, 's^-1'), n=0.294, Ea=(35.954, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +Originally from reaction library: Unclassified +""", +) + +entry( + index = 14, + label = "IV <=> B", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.012e+13, 's^-1'), + n = 0.1, + Ea = (41.203, 'kcal/mol'), + T0 = (1, 'K'), + comment = 'CBS-QB3 calculated', + ), + longDesc = +u""" +Originally from reaction library: Unclassified +CBS-QB3 calculated +""", +) + diff --git a/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py b/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py index c32016bf1b..4068e3219c 100644 --- a/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py +++ b/input/kinetics/libraries/BurkeH2O2inArHe/reactions.py @@ -7,7 +7,7 @@ Comprehensive H2/O2 kinetic model for high-pressure combustion M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein International Journal of Chemical Kinetics -Volume 44, Issue 7, pages 444–474, July 2012 +Volume 44, Issue 7, pages 444-474, July 2012 DOI: 10.1002/kin.20603 In this version of the library, the reaction H+O2(+M)=HO2(+M) @@ -274,6 +274,6 @@ Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), ], ), - shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""", + shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727""", ) diff --git a/input/kinetics/libraries/BurkeH2O2inN2/reactions.py b/input/kinetics/libraries/BurkeH2O2inN2/reactions.py index b39f39d34e..1ec8870991 100644 --- a/input/kinetics/libraries/BurkeH2O2inN2/reactions.py +++ b/input/kinetics/libraries/BurkeH2O2inN2/reactions.py @@ -7,7 +7,7 @@ Comprehensive H2/O2 kinetic model for high-pressure combustion M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein International Journal of Chemical Kinetics -Volume 44, Issue 7, pages 444–474, July 2012 +Volume 44, Issue 7, pages 444-474, July 2012 DOI: 10.1002/kin.20603 In this version of the library, the reaction H+O2(+M)=HO2(+M) @@ -274,6 +274,6 @@ Arrhenius(A=(7.59e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), ], ), - shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718–5727""", + shortDesc = u"""Hong et al., J. Phys. Chem. A 114 (2010) 5718-5727""", ) diff --git a/input/kinetics/libraries/C10H11/reactions.py b/input/kinetics/libraries/C10H11/reactions.py index ed649a695c..962d8ae499 100644 --- a/input/kinetics/libraries/C10H11/reactions.py +++ b/input/kinetics/libraries/C10H11/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/C3/reactions.py b/input/kinetics/libraries/C3/reactions.py index eb10b61db3..ad398c1714 100644 --- a/input/kinetics/libraries/C3/reactions.py +++ b/input/kinetics/libraries/C3/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/Ethylamine/reactions.py b/input/kinetics/libraries/Ethylamine/reactions.py index 9cf15915e7..cdbbce592a 100644 --- a/input/kinetics/libraries/Ethylamine/reactions.py +++ b/input/kinetics/libraries/Ethylamine/reactions.py @@ -7,10 +7,10 @@ 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: +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): +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 diff --git a/input/kinetics/libraries/Fulvene_H/reactions.py b/input/kinetics/libraries/Fulvene_H/reactions.py index cd21e40b81..e1519ea186 100644 --- a/input/kinetics/libraries/Fulvene_H/reactions.py +++ b/input/kinetics/libraries/Fulvene_H/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/JetSurF2.0/reactions.py b/input/kinetics/libraries/JetSurF2.0/reactions.py index d7abea24b4..e4338e4fd6 100644 --- a/input/kinetics/libraries/JetSurF2.0/reactions.py +++ b/input/kinetics/libraries/JetSurF2.0/reactions.py @@ -4,7 +4,7 @@ name = "JetSurF2.0" shortDesc = u"" longDesc = u""" -JetSurF – A Jet Surrogate Fuel Model +JetSurF - A Jet Surrogate Fuel Model JetSurF is a detailed chemical reaction model for the combustion of jet-fuel surrogate. H. Wang, E. Dames, B. Sirjean, D. A. Sheen, R. Tango, A. Violi, J. Y. W. Lai, F. N. Egolfopoulos, diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt b/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt new file mode 100644 index 0000000000..01071c6c7a --- /dev/null +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/dictionary.txt @@ -0,0 +1,520 @@ +CH3CH2OO +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} + +CH3CH2OH +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} + +CH3OO +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} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +cC2H4O +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} + +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} + +CH3CHOOH +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 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 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +CH2CH2OH +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} + +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} + +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} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +CH3C(O)OOH +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} + +CH3CH2OOH +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} + +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} + +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} + +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} + +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} + +OCHCHO +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} + +CHCHOH +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} + +cC2H3O +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} + +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} + +CH2CHOOH +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} + +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} + +CH2CH2OOH +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} + +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} + +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} + +HOCH2CH2OO +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} + +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} + +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} + +HCCO +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} + +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} + +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} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +OCHCO +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +H +multiplicity 2 +1 H u1 p0 c0 + +OCHO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +CH3C(O)O +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} + +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} + +AR +1 Ar u0 p4 c0 + +CH3C(O)OO +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} + +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} + +C2 +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u2 p0 c0 {1,D} + +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} + +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} + +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} + +CH2OOH +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} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH2CHOH +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} + +CH3CH2O +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} + +C2O +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} + +H2CC +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 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} + +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} + +CH3OOH +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} + +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} + +CH2CHOO +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} + +CH3CHOH +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} + diff --git a/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py new file mode 100644 index 0000000000..7da26efb13 --- /dev/null +++ b/input/kinetics/libraries/Klippenstein_Glarborg2016/reactions.py @@ -0,0 +1,11120 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Klippenstein_Glarborg2016" +shortDesc = u"High pressure oxydation of methane" +longDesc = u""" +Methane oxidation at high pressures and intermediate temperatures + +Validated against: +- flow-reactor at 700–900 K and 100 bar for fuel-air equivalence ratios 0.06 - 19.7, all highly diluted in nitrogen +- RCM at pressures of 15–80 bar and temperatures of 800–1250 K under stoichiometric and fuel-lean (0.5) conditions +- shock tube (1100–1700 K, 7–456 bar) +- flame speeds (1–10 bar) + +High-pressure oxydation of methane +Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg +Combustion and Flame 172, 2016, 349-364 +http://dx.doi.org/10.1016/j.combustflame.2016.07.016 +""" + +entry( + index = 1, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.366e+20, 'cm^6/(mol^2*s)'), + n = -1.72, + Ea = (524.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=C=O': 3.8, 'O': 14, '[H][H]': 2, '[O][O]': 0.78, '[C-]#[O+]': 1.9, '[Ar]': 0.67}, + ), + shortDesc = u"""The chemkin file reaction is H + O2 <=> HO2""", +) + +entry( + index = 2, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(15286, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H + O2 <=> O + OH""", +) + +entry( + index = 3, + label = "O + H2 <=> OH + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(7948, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+14, 'cm^3/(mol*s)'), n=0, Ea=(19175, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is O + H2 <=> OH + H""", +) + +entry( + index = 4, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (3430, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OH + H2 <=> H + H2O""", +) + +entry( + index = 5, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.015e+07, 'cm^3/(mol*s)'), + n = 1.651, + Ea = (630.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.595e+11, 'cm^3/(mol*s)'), + n = -0.057, + Ea = (-827, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OH + OH <=> O + H2O""", +) + +entry( + index = 6, + label = "H2 <=> H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (4.6e+19, 'cm^3/(mol*s)'), + n = -1.4, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), + shortDesc = u"""The chemkin file reaction is H2 <=> H + H""", +) + +entry( + index = 7, + label = "H2 + AR <=> H + H + AR", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+18, 'cm^3/(mol*s)'), + n = -1.1, + Ea = (104380, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is H2 + AR <=> H + H + AR""", +) + +entry( + index = 8, + label = "H + O <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.7e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0.75}, + ), + shortDesc = u"""The chemkin file reaction is H + O <=> OH""", +) + +entry( + index = 9, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.9e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-1788, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12, '[Ar]': 0}, + ), + shortDesc = u"""The chemkin file reaction is O + O <=> O2""", +) + +entry( + index = 10, + label = "H2O <=> H + OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.1e+27, 'cm^3/(mol*s)'), + n = -3.322, + Ea = (120790, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'O=C=O': 3.8, 'O': 0, '[H][H]': 3, '[O][O]': 1.5, 'N#N': 2, '[C-]#[O+]': 1.9}, + ), + shortDesc = u"""The chemkin file reaction is H2O <=> H + OH""", +) + +entry( + index = 11, + label = "H2O + H2O <=> H + OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+26, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (120180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is H2O + H2O <=> H + OH + H2O""", +) + +entry( + index = 12, + label = "HO2 + H <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+06, 'cm^3/(mol*s)'), + n = 2.09, + Ea = (-1451, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2 + O2""", +) + +entry( + index = 13, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(295, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> OH + OH""", +) + +entry( + index = 14, + label = "HO2 + H <=> H2O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + H <=> H2O + O""", +) + +entry( + index = 15, + label = "HO2 + O <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HO2 + O <=> O2 + OH""", +) + +entry( + index = 16, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+20, 'cm^3/(mol*s)'), + n = -2.49, + Ea = (584, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1310, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HO2 + OH <=> H2O + O2""", +) + +entry( + index = 17, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.7712, + Ea = (-1825, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+12, 'cm^3/(mol*s)'), + n = 0.295, + Ea = (7397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HO2 + HO2 <=> H2O2 + O2""", +) + +entry( + index = 18, + 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 = (2.5e+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': 7.5, '[H][H]': 3.7, '[O][O]': 1.2, 'N#N': 1.5, '[C-]#[O+]': 2.8, '[Ar]': 1}, + ), + shortDesc = u"""The chemkin file reaction is H2O2 <=> OH + OH""", +) + +entry( + index = 19, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> H2O + OH""", +) + +entry( + index = 20, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(7950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + H <=> HO2 + H2""", +) + +entry( + index = 21, + label = "H2O2 + O <=> HO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+06, 'cm^3/(mol*s)'), n=2, Ea=(3970, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2O2 + O <=> HO2 + OH""", +) + +entry( + index = 22, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(318, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(7270, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is H2O2 + OH <=> HO2 + H2O""", +) + +entry( + index = 23, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0, Ea=(2384, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.4e+24, 'cm^6/(mol^2*s)'), + n = -2.79, + Ea = (4191, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 1.9, '[H][H]': 2.5, 'O=C=O': 3.8, 'O': 12}, + ), + shortDesc = u"""The chemkin file reaction is CO + O <=> CO2""", +) + +entry( + index = 24, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01315, 0.1315, 1.315, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius(A=(210000, 'cm^3/(mol*s)'), n=1.9, Ea=(-1064, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (250000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (-1043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(870000, 'cm^3/(mol*s)'), n=1.73, Ea=(-685, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.8e+06, 'cm^3/(mol*s)'), n=1.48, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.3e+07, 'cm^3/(mol*s)'), n=1.35, Ea=(974, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CO + OH <=> CO2 + H""", +) + +entry( + index = 25, + label = "CO + OH <=> HOCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013158, 0.13158, 1.3158, 13.158, 131.58], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+15, 'cm^3/(mol*s)'), + n = -2.68, + Ea = (859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.9e+18, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (887, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -3.5, + Ea = (1309, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+20, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (1763, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+20, 'cm^3/(mol*s)'), + n = -2.78, + Ea = (2056, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CO + OH <=> HOCO""", +) + +entry( + index = 26, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17943, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CO + HO2 <=> CO2 + OH""", +) + +entry( + index = 27, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(60500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CO + O2 <=> CO2 + O""", +) + +entry( + index = 28, + label = "CO + H2O2 <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(36000, 'cm^3/(mol*s)'), n=2.5, Ea=(28660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CO + H2O2 <=> HOCO + OH""", +) + +entry( + index = 29, + label = "HOCO <=> CO2 + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.2e+11, 's^-1'), n=0.413, Ea=(35335, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6e+26, 'cm^3/(mol*s)'), + n = -3.148, + Ea = (37116, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCO <=> CO2 + H""", +) + +entry( + index = 30, + label = "HOCO + H <=> CO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+17, 'cm^3/(mol*s)'), + n = -1.3475, + Ea = (555, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCO + H <=> CO2 + H2""", +) + +entry( + index = 31, + label = "HOCO + H <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+15, 'cm^3/(mol*s)'), + n = -0.525, + Ea = (2125, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCO + H <=> CO + H2O""", +) + +entry( + index = 32, + label = "HOCO + O <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + O <=> CO2 + OH""", +) + +entry( + index = 33, + label = "HOCO + OH <=> CO2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.5e+06, 'cm^3/(mol*s)'), n=2, Ea=(-89, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCO + OH <=> CO2 + H2O""", +) + +entry( + index = 34, + label = "HOCO + HO2 <=> CO2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + HO2 <=> CO2 + H2O2""", +) + +entry( + index = 35, + label = "HOCO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+09, 'cm^3/(mol*s)'), n=1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + O2 <=> CO2 + HO2""", +) + +entry( + index = 36, + label = "CH2O <=> HCO + H", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(8e+15, 's^-1'), n=0, Ea=(87726, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -5.5, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2O <=> HCO + H""", +) + +entry( + index = 37, + label = "CH2O <=> CO + H2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.7e+13, 's^-1'), n=0, Ea=(71969, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.4e+38, 'cm^3/(mol*s)'), + n = -6.1, + Ea = (93932, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2O <=> CO + H2""", +) + +entry( + index = 38, + label = "CH2O + H <=> H + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.2e+08, 'cm^3/(mol*s)'), + n = 1.903, + Ea = (11733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.11e+07, 'cm^3/(mol*s)'), + n = 2.182, + Ea = (11524, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.16e+09, 'cm^3/(mol*s)'), + n = 1.812, + Ea = (13163, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> H + CO + H2""", +) + +entry( + index = 39, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.435e+23, 'cm^3/(mol*s)'), + n = -2.732, + Ea = (16379.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.098e+10, 'cm^3/(mol*s)'), + n = 1.057, + Ea = (3719.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.357e+23, 'cm^3/(mol*s)'), + n = -2.355, + Ea = (17518.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.639e+15, 'cm^3/(mol*s)'), + n = -0.444, + Ea = (5682.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.314e+23, 'cm^3/(mol*s)'), + n = -2.665, + Ea = (17634.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.189e+09, 'cm^3/(mol*s)'), + n = 1.294, + Ea = (3590.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + H <=> HCO + H2""", +) + +entry( + index = 40, + label = "CH2O + O <=> H + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5141e+21, 'cm^3/(mol*s)'), + n = -1.903, + Ea = (22674, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + O <=> H + CO + OH""", +) + +entry( + index = 41, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.634e+31, 'cm^3/(mol*s)'), + n = -5.189, + Ea = (19968.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.358e+15, 'cm^3/(mol*s)'), + n = -0.53, + Ea = (4010.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + O <=> HCO + OH""", +) + +entry( + index = 42, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.437e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + O2 <=> HCO + HO2""", +) + +entry( + index = 43, + label = "CH2O + O2 <=> H + CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.437e+15, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (56388.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + O2 <=> H + CO + HO2""", +) + +entry( + index = 44, + label = "CH2O + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.03e+10, 'cm^3/(mol*s)'), + n = 0.911, + Ea = (8646, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.24e+10, 'cm^3/(mol*s)'), + n = 0.892, + Ea = (9310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.37e+10, 'cm^3/(mol*s)'), + n = 0.879, + Ea = (9843, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> H + CO + H2O""", +) + +entry( + index = 45, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.559e+09, 'cm^3/(mol*s)'), + n = 1.167, + Ea = (-205.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.854e+09, 'cm^3/(mol*s)'), + n = 1.256, + Ea = (-302.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.07e+09, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (-391.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> HCO + H2O""", +) + +entry( + index = 46, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + HO2 <=> HCO + H2O2""", +) + +entry( + index = 47, + label = "CH2O + HO2 <=> H + CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4543e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30120, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + HO2 <=> H + CO + H2O2""", +) + +entry( + index = 48, + label = "CH2O + CH3 <=> HCO + CH4", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=3.36, Ea=(4310, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.916e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24237.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2O + CH3 <=> HCO + CH4""", +) + +entry( + index = 49, + label = "CH2O + CH3 <=> H + CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9155e+11, 'cm^3/(mol*s)'), + n = 0.887, + Ea = (24224, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + CH3 <=> H + CO + CH4""", +) + +entry( + index = 50, + label = "HCO <=> H + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.93e+16, 's^-1'), n=-0.93, Ea=(19724, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7.43e+21, 'cm^3/(mol*s)'), + n = -2.36, + Ea = (19383, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.103, + T3 = (139, 'K'), + T1 = (10900, 'K'), + T2 = (4550, 'K'), + efficiencies = {'C': 5, 'O=C=O': 3, 'O': 15, '[H][H]': 2, '[He]': 1.3, '[O][O]': 1.5, 'N#N': 1.5, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""The chemkin file reaction is HCO <=> H + CO""", +) + +entry( + index = 51, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + H <=> CO + H2""", +) + +entry( + index = 52, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + O <=> CO + OH""", +) + +entry( + index = 53, + 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"""The chemkin file reaction is HCO + O <=> CO2 + H""", +) + +entry( + index = 54, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + OH <=> CO + H2O""", +) + +entry( + index = 55, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.9e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (-1369, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCO + O2 <=> CO + HO2""", +) + +entry( + index = 56, + label = "HCO + HO2 <=> CO2 + OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + HO2 <=> CO2 + OH + H""", +) + +entry( + index = 57, + label = "HCO + HCO <=> CO + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCO + HCO <=> CO + CH2O""", +) + +entry( + index = 58, + label = "CH3 + H <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.3e+14, 'cm^3/(mol*s)'), + n = 0.032, + Ea = (144, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.7e+35, 'cm^6/(mol^2*s)'), + n = -5.345, + Ea = (3380, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.395, + T3 = (163.5, 'K'), + T1 = (4250.3, 'K'), + T2 = (1.25368e+06, 'K'), + efficiencies = {'C': 3.85, 'O=C=O': 4, 'CC': 4.5, 'O': 10, '[H][H]': 4, '[He]': 2, 'N#N': 1.4, '[C-]#[O+]': 1.4, '[Ar]': 0.61}, + ), + shortDesc = u"""The chemkin file reaction is CH3 + H <=> CH4""", +) + +entry( + index = 59, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + H <=> CH3 + H2""", +) + +entry( + index = 60, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + O <=> CH3 + OH""", +) + +entry( + index = 61, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + OH <=> CH3 + H2O""", +) + +entry( + index = 62, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + HO2 <=> CH3 + H2O2""", +) + +entry( + index = 63, + label = "CH4 + O2 <=> CH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (203000, 'cm^3/(mol*s)'), + n = 2.745, + Ea = (51714, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH4 + O2 <=> CH3 + HO2""", +) + +entry( + index = 64, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(10030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH4 + CH2 <=> CH3 + CH3""", +) + +entry( + index = 65, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(-400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH4 + CH <=> C2H4 + H""", +) + +entry( + index = 66, + label = "CH3 <=> CH + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(80871, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 <=> CH + H2""", +) + +entry( + index = 67, + label = "CH3 <=> CH2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.2e+15, 'cm^3/(mol*s)'), n=0, Ea=(82659, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 <=> CH2 + H""", +) + +entry( + index = 68, + label = "CH2 + H2 <=> CH3 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.39, Ea=(7350, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + H2 <=> CH3 + H""", +) + +entry( + index = 69, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> CH2O + H""", +) + +entry( + index = 70, + label = "CH3 + O <=> H2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O <=> H2 + CO + H""", +) + +entry( + index = 71, + label = "CH3 + OH <=> CH2 + H2O", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius(A=(43000, 'cm^3/(mol*s)'), n=2.568, Ea=(3997, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2 + H2O""", +) + +entry( + index = 72, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.9e+30, 'cm^3/(mol*s)'), + n = -6.63794, + Ea = (2829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+32, 'cm^3/(mol*s)'), + n = -6.63695, + Ea = (3364, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+32, 'cm^3/(mol*s)'), + n = -6.36057, + Ea = (3954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+30, 'cm^3/(mol*s)'), + n = -5.64842, + Ea = (4214, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+27, 'cm^3/(mol*s)'), + n = -4.33275, + Ea = (3685, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+22, 'cm^3/(mol*s)'), + n = -2.66369, + Ea = (2451, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH3OH""", +) + +entry( + index = 73, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.45845, + Ea = (-496, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+14, 'cm^3/(mol*s)'), + n = -0.53832, + Ea = (-220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.72747, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+15, 'cm^3/(mol*s)'), + n = -0.85972, + Ea = (1888, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+14, 'cm^3/(mol*s)'), + n = -0.53864, + Ea = (2932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+10, 'cm^3/(mol*s)'), + n = 0.5956, + Ea = (2923, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> CH2(S) + H2O""", +) + +entry( + index = 74, + label = "CH3 + OH <=> H2 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.9e+09, 'cm^3/(mol*s)'), + n = 0.25392, + Ea = (-1221, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2e+10, 'cm^3/(mol*s)'), + n = 0.06025, + Ea = (-624, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+11, 'cm^3/(mol*s)'), + n = -0.24957, + Ea = (498, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+12, 'cm^3/(mol*s)'), + n = -0.53245, + Ea = (2042, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.2e+12, 'cm^3/(mol*s)'), + n = -0.43166, + Ea = (3415, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.45344, + Ea = (3791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H2 + CH2O""", +) + +entry( + index = 75, + label = "CH3 + OH <=> H + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.4e+09, 'cm^3/(mol*s)'), + n = 0.96279, + Ea = (3230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+10, 'cm^3/(mol*s)'), + n = 0.94201, + Ea = (3295, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+10, 'cm^3/(mol*s)'), + n = 0.73966, + Ea = (3971, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.5e+11, 'cm^3/(mol*s)'), + n = 0.4862, + Ea = (5443, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+10, 'cm^3/(mol*s)'), + n = 0.9092, + Ea = (6402, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H + CH2OH""", +) + +entry( + index = 76, + label = "CH3 + OH <=> H + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06509, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+08, 'cm^3/(mol*s)'), + n = 1.06457, + Ea = (11859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+09, 'cm^3/(mol*s)'), + n = 1.03413, + Ea = (11970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.1e+09, 'cm^3/(mol*s)'), + n = 0.92189, + Ea = (12981, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H + CH3O""", +) + +entry( + index = 77, + label = "CH3 + OH <=> H2 + HCOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001316, 0.013158, 0.131579, 1.31579, 13.1579, 131.579], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.83024, + Ea = (-2323, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+09, 'cm^3/(mol*s)'), + n = 0.63305, + Ea = (-1701, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8e+10, 'cm^3/(mol*s)'), + n = 0.33964, + Ea = (-565, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+11, 'cm^3/(mol*s)'), + n = 0.11155, + Ea = (932, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+11, 'cm^3/(mol*s)'), + n = 0.29509, + Ea = (2200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.4e+07, 'cm^3/(mol*s)'), + n = 1.28631, + Ea = (2424, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + OH <=> H2 + HCOH""", +) + +entry( + index = 78, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0.2688, Ea=(688, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + HO2 <=> CH3O + OH""", +) + +entry( + index = 79, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(28297, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3O + O""", +) + +entry( + index = 80, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(9842, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH2O + OH""", +) + +entry( + index = 81, + label = "CH3 + O2 <=> CH3OO", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([1, 10, 20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5e+22, 'cm^3/(mol*s)'), n=-3.85, Ea=(2000, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.35e+21, 'cm^3/(mol*s)'), + n = -3.2, + Ea = (2300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.25e+29, 'cm^3/(mol*s)'), + n = -5.6, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.83e+18, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (1400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.05e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([20, 50, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.94, + Ea = (1900, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+28, 'cm^3/(mol*s)'), + n = -5.25, + Ea = (6850, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+30, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (8750, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + O2 <=> CH3OO""", +) + +entry( + index = 82, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.9e+18, 'cm^3/(mol*s)'), + n = -1.84, + Ea = (2134, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e+18, 'cm^3/(mol*s)'), + n = -1.97, + Ea = (2684, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+20, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (4781, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+21, 'cm^3/(mol*s)'), + n = -2.45, + Ea = (7417, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH4 + CO""", +) + +entry( + index = 83, + label = "CH3 + HCO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.1e+06, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (-1733, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-1303, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.9e+08, 'cm^3/(mol*s)'), n=0.75, Ea=(842, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = 0.109, + Ea = (4387, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + HCO <=> CH2CO + H2""", +) + +entry( + index = 84, + label = "CH3 + CH3 <=> C2H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(16055, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H5 + H""", +) + +entry( + index = 85, + label = "CH3 + CH2 <=> C2H4 + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+15, 'cm^3/(mol*s)'), + n = -0.3432, + Ea = (153, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3 + CH2 <=> C2H4 + H""", +) + +entry( + index = 86, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + CH <=> C2H3 + H""", +) + +entry( + index = 87, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3 + C <=> C2H2 + H""", +) + +entry( + index = 88, + label = "CH2 <=> CH + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(5.6e+15, 'cm^3/(mol*s)'), n=0, Ea=(89000, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2 <=> CH + H""", +) + +entry( + index = 89, + label = "CH2 <=> C + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (68500, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2 <=> C + H2""", +) + +entry( + index = 90, + label = "CH2 + H <=> CH + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, '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"""The chemkin file reaction is CH2 + H <=> CH + H2""", +) + +entry( + index = 91, + label = "CH2 + O <=> CO + H + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H + H""", +) + +entry( + index = 92, + label = "CH2 + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(536, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + O <=> CO + H2""", +) + +entry( + index = 93, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0.1228, + Ea = (161, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH2O + H""", +) + +entry( + index = 94, + label = "CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (860000, 'cm^3/(mol*s)'), + n = 2.019, + Ea = (6776, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + OH <=> CH + H2O""", +) + +entry( + index = 95, + label = "CH2 + O2 <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> CO2 + H + H""", +) + +entry( + index = 96, + label = "CH2 + O2 <=> CH2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2 + O2 <=> CH2O + O""", +) + +entry( + index = 97, + label = "CH2 + CO2 <=> CO + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2 + CO2 <=> CO + CH2O""", +) + +entry( + index = 98, + label = "CH2 + CH2 <=> C2H2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> C2H2 + H + H""", +) + +entry( + index = 99, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0.0022, Ea=(8, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH2 <=> C2H2 + H2""", +) + +entry( + index = 100, + label = "CH2 + CH <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + CH <=> C2H2 + H""", +) + +entry( + index = 101, + label = "CH2 + C <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2 + C <=> C2H + H""", +) + +entry( + index = 102, + label = "CH2(S) + N2 <=> CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(430, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + N2 <=> CH2 + N2""", +) + +entry( + index = 103, + label = "CH2(S) + AR <=> CH2 + AR", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(884, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + AR <=> CH2 + AR""", +) + +entry( + index = 104, + label = "CH2(S) + H <=> CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + H <=> CH2 + H""", +) + +entry( + index = 105, + label = "CH2(S) + O2 <=> CH2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2(S) + O2 <=> CH2 + O2""", +) + +entry( + index = 106, + 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"""The chemkin file reaction is CH2(S) + H2O <=> CH2 + H2O""", +) + +entry( + index = 107, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + H <=> C + H2""", +) + +entry( + index = 108, + 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"""The chemkin file reaction is CH + O <=> CO + H""", +) + +entry( + index = 109, + label = "CH + OH <=> HCO + H", + 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 = (-1.796e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + OH <=> HCO + H""", +) + +entry( + index = 110, + label = "CH + OH <=> H + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.796e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + OH <=> H + CO + H""", +) + +entry( + index = 111, + label = "CH + OH <=> C + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + OH <=> C + H2O""", +) + +entry( + index = 112, + label = "CH + O2 <=> HCO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.975e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> HCO + O""", +) + +entry( + index = 113, + label = "CH + O2 <=> H + CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.975e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + O2 <=> H + CO + O""", +) + +entry( + index = 114, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.5e+08, 'cm^3/(mol*s)'), + n = 1.144, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + H2O <=> CH2O + H""", +) + +entry( + index = 115, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.8e+06, 'cm^3/(mol*s)'), + n = 1.75, + Ea = (-1040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.268e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> HCO + CO""", +) + +entry( + index = 116, + label = "CH + CO2 <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.268e+16, 'cm^3/(mol*s)'), + n = -0.723, + Ea = (18887.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH + CO2 <=> H + CO + CO""", +) + +entry( + index = 117, + label = "CH + CH2O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(-517, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH + CH2O <=> CH2CO + H""", +) + +entry( + index = 118, + 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"""The chemkin file reaction is C + OH <=> CO + H""", +) + +entry( + index = 119, + label = "C + O2 <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C + O2 <=> CO + O""", +) + +entry( + index = 120, + label = "CH3OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.1e+18, 's^-1'), n=-1.017, Ea=(91712, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.4e+23, 'cm^3/(mol*s)'), + n = -8.3446, + Ea = (99596, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.9922, + T3 = (943, 'K'), + T1 = (47310, 'K'), + T2 = (47110, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3OH <=> CH2(S) + H2O""", +) + +entry( + index = 121, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.3e+15, 'cm^3/(mol*s)'), n=-0.79, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.844e+37, 'cm^6/(mol^2*s)'), + n = -6.21, + Ea = (1333, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.25, + T3 = (210, 'K'), + T1 = (1434, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2OH + H <=> CH3OH""", +) + +entry( + index = 122, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0.515, Ea=(50, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (14080, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5}, + ), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH3OH""", +) + +entry( + index = 123, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + H <=> CH2OH + H2""", +) + +entry( + index = 124, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + H <=> CH3O + H2""", +) + +entry( + index = 125, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + O <=> CH2OH + OH""", +) + +entry( + index = 126, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OH + O <=> CH3O + OH""", +) + +entry( + index = 127, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+08, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + OH <=> CH2OH + H2O""", +) + +entry( + index = 128, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+07, 'cm^3/(mol*s)'), + n = 1.4434, + Ea = (113, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + OH <=> CH3O + H2O""", +) + +entry( + index = 129, + label = "CH3OH + HO2 <=> CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.85, + Ea = (10346, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HO2 <=> CH2OH + H2O2""", +) + +entry( + index = 130, + label = "CH3OH + HO2 <=> CH3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0015, 'cm^3/(mol*s)'), + n = 4.61, + Ea = (15828, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HO2 <=> CH3O + H2O2""", +) + +entry( + index = 131, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (360000, 'cm^3/(mol*s)'), + n = 2.27, + Ea = (42760, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + O2 <=> CH2OH + HO2""", +) + +entry( + index = 132, + label = "CH3O + HO2 <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + HO2 <=> CH3OH + O2""", +) + +entry( + index = 133, + label = "CH2OH <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.37e+10, 's^-1'), n=0.811, Ea=(39558.7, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.5e+21, 'cm^3/(mol*s)'), + n = -1.99, + Ea = (23983.4, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.844, + T3 = (900, 'K'), + T1 = (1, 'K'), + T2 = (3315, 'K'), + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + ), + shortDesc = u"""The chemkin file reaction is CH2OH <=> CH2O + H""", +) + +entry( + index = 134, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=1.86, Ea=(147, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + H <=> CH2O + H2""", +) + +entry( + index = 135, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-693, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + O <=> CH2O + OH""", +) + +entry( + index = 136, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + OH <=> CH2O + H2O""", +) + +entry( + index = 137, + 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"""The chemkin file reaction is CH2OH + HO2 <=> CH2O + H2O2""", +) + +entry( + index = 138, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(3736, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+16, 'cm^3/(mol*s)'), n=-1.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OH + O2 <=> CH2O + HO2""", +) + +entry( + index = 139, + label = "CH2OH + CH3 <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (6.3e+24, 'cm^3/(mol*s)'), + n = -3.7134, + Ea = (2798, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+25, 'cm^3/(mol*s)'), + n = -3.7867, + Ea = (3001, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+27, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (5345, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.2e+29, 'cm^3/(mol*s)'), + n = -5.0344, + Ea = (9245, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+27, 'cm^3/(mol*s)'), + n = -4.1839, + Ea = (11152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e+17, 'cm^3/(mol*s)'), + n = -1.3688, + Ea = (8978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OH + CH3 <=> C2H4 + H2O""", +) + +entry( + index = 140, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HCO <=> CH3OH + CO""", +) + +entry( + index = 141, + label = "CH2OH + HCO <=> CH2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + HCO <=> CH2O + CH2O""", +) + +entry( + index = 142, + label = "CH3OH + HCO <=> CH2OH + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.91e-14, 'cm^3/(mol*s)'), + n = 7.37, + Ea = (9730.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-0.0002939, 'cm^3/(mol*s)'), + n = 4.897, + Ea = (29658.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HCO <=> CH2OH + CH2O""", +) + +entry( + index = 143, + label = "CH3OH + H + CO <=> CH2OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.316e-05, 'cm^6/(mol^2*s)'), + n = 5.095, + Ea = (14283.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + H + CO <=> CH2OH + CH2O""", +) + +entry( + index = 144, + label = "CH2OH + CH2OH <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + CH2OH <=> CH3OH + CH2O""", +) + +entry( + index = 145, + label = "CH2OH + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2OH + CH3O <=> CH3OH + CH2O""", +) + +entry( + index = 146, + label = "CH3O <=> CH2O + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.13e+10, 's^-1'), n=1.21, Ea=(24068.8, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.02e+16, 'cm^3/(mol*s)'), + n = -0.547, + Ea = (18011.9, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.341, + T3 = (28, 'K'), + T1 = (1000, 'K'), + T2 = (2339, 'K'), + efficiencies = {'O=C=O': 2, 'O': 6, '[H][H]': 2, '[He]': 0.67, '[C-]#[O+]': 1.5, '[Ar]': 0.85, 'C': 2, 'C=O': 2.5, 'CC': 3, 'CO': 3}, + ), + shortDesc = u"""The chemkin file reaction is CH3O <=> CH2O + H""", +) + +entry( + index = 147, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+08, 'cm^3/(mol*s)'), n=1.5, Ea=(-519, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + H <=> CH2O + H2""", +) + +entry( + index = 148, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O <=> CH2O + OH""", +) + +entry( + index = 149, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + OH <=> CH2O + H2O""", +) + +entry( + index = 150, + label = "CH3O + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + HO2 <=> CH2O + H2O2""", +) + +entry( + index = 151, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.48, 'cm^3/(mol*s)'), n=3.567, Ea=(-1055, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + O2 <=> CH2O + HO2""", +) + +entry( + index = 152, + label = "CH3O + CO <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3O + CO <=> CH3 + CO2""", +) + +entry( + index = 153, + label = "CH3O + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + CH3 <=> CH2O + CH4""", +) + +entry( + index = 154, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0125, 'cm^3/(mol*s)'), + n = 4.161, + Ea = (6002, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH3 <=> CH3O + CH4""", +) + +entry( + index = 155, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.19e-07, 'cm^3/(mol*s)'), + n = 5.58, + Ea = (3896.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH3 <=> CH2OH + CH4""", +) + +entry( + index = 156, + label = "CH3OH + CH2(S) <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000354, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (3600.4, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2(S) <=> CH2OH + CH3""", +) + +entry( + index = 157, + label = "CH3OH + CH2(S) <=> CH3O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000136, 'cm^3/(mol*s)'), + n = 4.26, + Ea = (5626, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + CH2(S) <=> CH3O + CH3""", +) + +entry( + index = 158, + label = "CH3OH + HCO <=> CH3O + CH2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (0.00121, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (23046.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-7.243e+06, 'cm^3/(mol*s)'), + n = 1.867, + Ea = (42973.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OH + HCO <=> CH3O + CH2O""", +) + +entry( + index = 159, + label = "CH3OH + H + CO <=> CH3O + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.049e+06, 'cm^6/(mol^2*s)'), + n = 2.065, + Ea = (27598.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OH + H + CO <=> CH3O + CH2O""", +) + +entry( + index = 160, + label = "CH3O + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3O + CH3O <=> CH3OH + CH2O""", +) + +entry( + index = 161, + label = "CH3OOH <=> CH3O + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.1e+19, 's^-1'), n=-1.153, Ea=(44226, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.9e+42, 'cm^3/(mol*s)'), + n = -7.502, + Ea = (46730, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8375, + T3 = (36562, 'K'), + T1 = (498.8, 'K'), + T2 = (9990, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3OOH <=> CH3O + OH""", +) + +entry( + index = 162, + label = "CH3OOH + H <=> CH2OOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH2OOH + H2""", +) + +entry( + index = 163, + label = "CH3OOH + H <=> CH3OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH3OO + H2""", +) + +entry( + index = 164, + label = "CH3OOH + H <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + H <=> CH3O + H2O""", +) + +entry( + index = 165, + label = "CH3OOH + O <=> CH2OOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + O <=> CH2OOH + OH""", +) + +entry( + index = 166, + label = "CH3OOH + O <=> CH3OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + O <=> CH3OO + OH""", +) + +entry( + index = 167, + label = "CH3OOH + OH <=> CH3OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + OH <=> CH3OO + H2O""", +) + +entry( + index = 168, + label = "CH3OOH + OH <=> CH2OOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + OH <=> CH2OOH + H2O""", +) + +entry( + index = 169, + label = "CH3OOH + HO2 <=> CH3OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OOH + HO2 <=> CH3OO + H2O2""", +) + +entry( + index = 170, + label = "CH3OO + H <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + H <=> CH3O + OH""", +) + +entry( + index = 171, + label = "CH3OO + O <=> CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + O <=> CH3O + O2""", +) + +entry( + index = 172, + label = "CH3OO + OH <=> CH3OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + OH <=> CH3OH + O2""", +) + +entry( + index = 173, + label = "CH3OO + HO2 <=> CH3OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + HO2 <=> CH3OOH + O2""", +) + +entry( + index = 174, + label = "CH3OO + CH3 <=> CH3O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3 <=> CH3O + CH3O""", +) + +entry( + index = 175, + label = "CH3OO + CH4 <=> CH3OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00445, 'cm^3/(mol*s)'), + n = 4.691, + Ea = (19868, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH4 <=> CH3OOH + CH3""", +) + +entry( + index = 176, + label = "CH3OO + CH2OH <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2OH <=> CH2O + CH3OOH""", +) + +entry( + index = 177, + label = "CH3OO + HCO <=> CH3O + H + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + HCO <=> CH3O + H + CO2""", +) + +entry( + index = 178, + label = "CH3OO + CO <=> CH3O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CO <=> CH3O + CO2""", +) + +entry( + index = 179, + label = "CH3OO + CH2O <=> CH3OOH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.981e+09, 'cm^3/(mol*s)'), + n = 1.111, + Ea = (12499.5, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2O <=> CH3OOH + HCO""", +) + +entry( + index = 180, + label = "CH3OO + CH2O <=> CH3OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH2O <=> CH3OOH + H + CO""", +) + +entry( + index = 181, + label = "CH3OO + CH3O <=> CH2O + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3O <=> CH2O + CH3OOH""", +) + +entry( + index = 182, + label = "CH3OO + CH3OH <=> CH3OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OH <=> CH3OOH + CH2OH""", +) + +entry( + index = 183, + label = "CH3OO + CH3OO <=> CH3O + CH3O + O2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.4, + Ea = (1800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(800, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OO <=> CH3O + CH3O + O2""", +) + +entry( + index = 184, + label = "CH3OO + CH3OO <=> CH3OH + CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = -0.55, + Ea = (-1600, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3OO + CH3OO <=> CH3OH + CH2O + O2""", +) + +entry( + index = 185, + label = "CH2OOH <=> CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(9.6e+10, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+12, 's^-1'), n=-0.925, Ea=(1567, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.5e+13, 's^-1'), n=-0.927, Ea=(1579, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7e+14, 's^-1'), n=-1.064, Ea=(1744, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2OOH <=> CH2O + OH""", +) + +entry( + index = 186, + label = "HCOH <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.56e+13, 's^-1'), n=0, Ea=(49465, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH <=> CO + H2""", +) + +entry( + index = 187, + label = "HCOH <=> CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.15e+13, 's^-1'), n=0, Ea=(32109, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH <=> CH2O""", +) + +entry( + index = 188, + label = "HCOH + H <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> CH2O + H""", +) + +entry( + index = 189, + label = "HCOH + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> HCO + H2""", +) + +entry( + index = 190, + label = "HCOH + H <=> H + CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + H <=> H + CO + H2""", +) + +entry( + index = 191, + label = "HCOH + O <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + O <=> CO2 + H + H""", +) + +entry( + index = 192, + 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"""The chemkin file reaction is HCOH + OH <=> HCO + H2O""", +) + +entry( + index = 193, + label = "HCOH + OH <=> H + CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCOH + OH <=> H + CO + H2O""", +) + +entry( + index = 194, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (9.5e+14, 'cm^3/(mol*s)'), + n = -0.538, + Ea = (179, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.269e+41, 'cm^6/(mol^2*s)'), + n = -7, + Ea = (2762, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.62, + T3 = (73, 'K'), + T1 = (1180, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3 + CH3 <=> C2H6""", +) + +entry( + index = 195, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7350, 'cm^3/(mol*s)'), n=3.1, Ea=(5340.02, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.26e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (13666.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H6 + H <=> C2H5 + H2""", +) + +entry( + index = 196, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + O <=> C2H5 + OH""", +) + +entry( + index = 197, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+06, 'cm^3/(mol*s)'), + n = 2.224, + Ea = (740.73, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H6 + OH <=> C2H5 + H2O""", +) + +entry( + index = 198, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + HO2 <=> C2H5 + H2O2""", +) + +entry( + index = 199, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.92e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H6 + O2 <=> C2H5 + HO2""", +) + +entry( + index = 200, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(35, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH3 <=> C2H5 + CH4""", +) + +entry( + index = 201, + label = "C2H6 + CH2(S) <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH2(S) <=> C2H5 + CH3""", +) + +entry( + index = 202, + label = "C2H6 + CH3OO <=> CH3OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + CH3OO <=> CH3OOH + C2H5""", +) + +entry( + index = 203, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 1.463, + Ea = (1355, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+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-]#[O+]': 1.5, '[H][H]': 2, 'O=C=O': 3, 'O': 10, 'N#N': 1.2}, + ), + shortDesc = u"""The chemkin file reaction is C2H4 + H <=> C2H5""", +) + +entry( + index = 204, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+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 = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is C2H5 + H <=> C2H6""", +) + +entry( + index = 205, + label = "C2H5 + O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> CH3 + CH2O""", +) + +entry( + index = 206, + label = "C2H5 + O <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> CH3CHO + H""", +) + +entry( + index = 207, + label = "C2H5 + O <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + O <=> C2H4 + OH""", +) + +entry( + index = 208, + label = "C2H5 + OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (273, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (239, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3863, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7749, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.7e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + OH <=> C2H4 + H2O""", +) + +entry( + index = 209, + label = "C2H5 + OH <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + OH <=> CH3 + CH2OH""", +) + +entry( + index = 210, + label = "C2H5 + HO2 <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + HO2 <=> CH3CH2O + OH""", +) + +entry( + index = 211, + label = "C2H5 + O2 <=> CH3CH2OO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.5e+15, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(3.3e+31, 'cm^6/(mol^2*s)'), n=-4.9, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 1e-30, + T3 = (540, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e-30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H5 + O2 <=> CH3CH2OO""", +) + +entry( + index = 212, + label = "C2H6 + HCO <=> C2H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.3, 'cm^3/(mol*s)'), n=3.74, Ea=(16933, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H6 + HCO <=> C2H5 + CH2O""", +) + +entry( + index = 213, + label = "C2H5 + HCO <=> CH2CHO + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.2994, + Ea = (2505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -1.3206, + Ea = (2569, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.7e+18, 'cm^3/(mol*s)'), + n = -1.5182, + Ea = (3185, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+21, 'cm^3/(mol*s)'), + n = -2.3515, + Ea = (6023, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+25, 'cm^3/(mol*s)'), + n = -3.2495, + Ea = (10576, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+22, 'cm^3/(mol*s)'), + n = -2.4427, + Ea = (12647, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H5 + HCO <=> CH2CHO + CH3""", +) + +entry( + index = 214, + label = "C2H5 + CH3 <=> C2H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH3 <=> C2H4 + CH4""", +) + +entry( + index = 215, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + HCO <=> C2H6 + CO""", +) + +entry( + index = 216, + label = "C2H5 + CH3OO <=> CH3O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1410, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + CH3OO <=> CH3O + CH3CH2O""", +) + +entry( + index = 217, + label = "C2H5 + C2H5 <=> C2H6 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H5 + C2H5 <=> C2H6 + C2H4""", +) + +entry( + index = 218, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.9e+13, 'cm^3/(mol*s)'), n=0.2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+24, 'cm^6/(mol^2*s)'), n=-1.3, Ea=(0, 'cal/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + T2 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H3 + H <=> C2H4""", +) + +entry( + index = 219, + label = "C2H4 <=> H2CC + H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7e+50, 'cm^3/(mol*s)'), + n = -9.31, + Ea = (99900, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.735, + T3 = (180, 'K'), + T1 = (1035, 'K'), + T2 = (5417, 'K'), + efficiencies = {'O': 6, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is C2H4 <=> H2CC + H2""", +) + +entry( + index = 220, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + H <=> C2H3 + H2""", +) + +entry( + index = 221, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + O <=> CH3 + HCO""", +) + +entry( + index = 222, + label = "C2H4 + O <=> CH3 + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + O <=> CH3 + H + CO""", +) + +entry( + index = 223, + label = "C2H4 + O <=> CH2CHO + H", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + O <=> CH2CHO + H""", +) + +entry( + index = 224, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> C2H3 + H2O""", +) + +entry( + index = 225, + label = "C2H4 + OH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.4, 'cm^3/(mol*s)'), n=2.92, Ea=(-1733, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(32, 'cm^3/(mol*s)'), n=2.71, Ea=(-1172, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(560, 'cm^3/(mol*s)'), n=2.36, Ea=(-181, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=1.68, Ea=(2061, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.4e+09, 'cm^3/(mol*s)'), + n = 0.56, + Ea = (6007, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (11455, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH3 + CH2O""", +) + +entry( + index = 226, + label = "C2H4 + OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.4e-07, 'cm^3/(mol*s)'), + n = 5.3, + Ea = (-2051, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.7e-05, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (-618, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.4, 'cm^3/(mol*s)'), n=3.54, Ea=(1882, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.024, 'cm^3/(mol*s)'), n=3.91, Ea=(1723, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (8.3e+08, 'cm^3/(mol*s)'), + n = 1.01, + Ea = (10507, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (13867, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH3CHO + H""", +) + +entry( + index = 227, + label = "C2H4 + OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(10000, 'cm^3/(mol*s)'), n=2.6, Ea=(4121, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(11000, 'cm^3/(mol*s)'), n=2.6, Ea=(4129, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.56, Ea=(4238, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(320000, 'cm^3/(mol*s)'), n=2.19, Ea=(5256, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.9e+08, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (7829, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.6e+10, 'cm^3/(mol*s)'), + n = 0.75, + Ea = (11491, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH2CHOH + H""", +) + +entry( + index = 228, + label = "C2H4 + OH <=> CH2CH2OH", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.76e+47, 'cm^3/(mol*s)'), + n = -11.64, + Ea = (11099, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -9.76, + Ea = (1995, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -9.65, + Ea = (2363, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -8.14, + Ea = (8043, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (10736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.02e+37, 'cm^3/(mol*s)'), + n = -7.44, + Ea = (14269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + PDepArrhenius( + pressures = ([0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (4.96e+37, 'cm^3/(mol*s)'), + n = -8.68, + Ea = (5355, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.56e+35, 'cm^3/(mol*s)'), + n = -7.79, + Ea = (5017, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.29e+31, 'cm^3/(mol*s)'), + n = -6.91, + Ea = (2855, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.02e+26, 'cm^3/(mol*s)'), + n = -4.87, + Ea = (2297, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.79e+19, 'cm^3/(mol*s)'), + n = -2.41, + Ea = (1011, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + OH <=> CH2CH2OH""", +) + +entry( + index = 229, + label = "C2H4 + HO2 <=> C2H5 + O2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = -0.447, + Ea = (12658.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.407e+08, 'cm^3/(mol*s)'), + n = 0.818, + Ea = (12089.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.504e+14, 'cm^3/(mol*s)'), + n = -1.012, + Ea = (16582, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.553e+22, 'cm^3/(mol*s)'), + n = -3.074, + Ea = (22635.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> C2H5 + O2""", +) + +entry( + index = 230, + label = "C2H4 + HO2 <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923], 'atm'), + arrhenius = [ + Arrhenius( + A = (33420, 'cm^3/(mol*s)'), + n = 2.311, + Ea = (13735.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.796e+06, 'cm^3/(mol*s)'), + n = 1.809, + Ea = (14760.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.181e+09, 'cm^3/(mol*s)'), + n = 1.006, + Ea = (16673.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.892e+15, 'cm^3/(mol*s)'), + n = -0.736, + Ea = (21411.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> cC2H4O + OH""", +) + +entry( + index = 231, + label = "C2H4 + HO2 <=> CH3CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.603e+47, 'cm^3/(mol*s)'), + n = -12.45, + Ea = (18714.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.596e+47, 'cm^3/(mol*s)'), + n = -12.159, + Ea = (20887.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.602e+45, 'cm^3/(mol*s)'), + n = -11.101, + Ea = (21253.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.005e+41, 'cm^3/(mol*s)'), + n = -9.543, + Ea = (21399.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (11.24, 'cm^3/(mol*s)'), + n = 2.95, + Ea = (7093.14, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> CH3CH2OO""", +) + +entry( + index = 232, + label = "C2H4 + HO2 <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.323e+07, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (11075.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (143800, 'cm^3/(mol*s)'), + n = 0.878, + Ea = (7815.54, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.377e+16, 'cm^3/(mol*s)'), + n = -2.209, + Ea = (13289.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.496e+26, 'cm^3/(mol*s)'), + n = -4.893, + Ea = (19947.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (28180, 'cm^3/(mol*s)'), + n = 2.487, + Ea = (14734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + HO2 <=> CH2CH2OOH""", +) + +entry( + index = 233, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H4 + O2 <=> C2H3 + HO2""", +) + +entry( + index = 234, + 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"""The chemkin file reaction is C2H4 + CH3 <=> C2H3 + CH4""", +) + +entry( + index = 235, + label = "C2H4 + CH2(S) <=> 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 = -1.95, + Ea = (6787, '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 = (9759, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.89e+24, 'cm^3/(mol*s)'), + n = -3.08, + 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, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.26e+11, 'cm^3/(mol*s)'), n=0.54, Ea=(48, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.92e+09, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (1228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.11e+10, 'cm^3/(mol*s)'), + n = 0.55, + Ea = (5507, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H4 + CH2(S) <=> C2H3 + CH3""", +) + +entry( + index = 236, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 1.266, + Ea = (2709, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.3e+31, 'cm^6/(mol^2*s)'), + n = -4.664, + Ea = (3780, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7878, + T3 = (-10212, 'K'), + T1 = (1e-30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 + H <=> C2H3""", +) + +entry( + index = 237, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + H <=> C2H2 + H2""", +) + +entry( + index = 238, + label = "C2H3 + O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + O <=> CH2CO + H""", +) + +entry( + index = 239, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + OH <=> C2H2 + H2O""", +) + +entry( + index = 240, + label = "C2H3 + HO2 <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + HO2 <=> CH2CHO + OH""", +) + +entry( + index = 241, + label = "C2H3 + O2 <=> CH2CHOO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+24, 'cm^3/(mol*s)'), + n = -5.45, + Ea = (9662, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e-09, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (-4707, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+56, 'cm^3/(mol*s)'), + n = -15.01, + Ea = (19160, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+22, 'cm^3/(mol*s)'), + n = -4.52, + Ea = (2839, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+64, 'cm^3/(mol*s)'), + n = -16.97, + Ea = (21290, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e+26, 'cm^3/(mol*s)'), n=-5.43, Ea=(2725, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+61, 'cm^3/(mol*s)'), + n = -15.79, + Ea = (20150, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+28, 'cm^3/(mol*s)'), + n = -5.89, + Ea = (3154, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.3e+53, 'cm^3/(mol*s)'), + n = -13.11, + Ea = (17300, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.1e+29, 'cm^3/(mol*s)'), + n = -5.8, + Ea = (3520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.2e+48, 'cm^3/(mol*s)'), + n = -11.21, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+28, 'cm^3/(mol*s)'), + n = -5.37, + Ea = (3636, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.3e+43, 'cm^3/(mol*s)'), + n = -9.38, + Ea = (14810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.3e+27, 'cm^3/(mol*s)'), + n = -4.95, + Ea = (3610, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.4e+39, 'cm^3/(mol*s)'), + n = -8.04, + Ea = (14360, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+27, 'cm^3/(mol*s)'), n=-4.72, Ea=(3680, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CHOO""", +) + +entry( + index = 242, + label = "C2H3 + O2 <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.9e+11, 'cm^3/(mol*s)'), + n = -0.11, + Ea = (2131, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.9e+11, 'cm^3/(mol*s)'), n=-0.66, Ea=(-1, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+09, 'cm^3/(mol*s)'), n=0.55, Ea=(46, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.9e+14, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (4542, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.5e+08, 'cm^3/(mol*s)'), n=0.56, Ea=(1, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = -0.72, + Ea = (3479, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.8e+14, 'cm^3/(mol*s)'), n=-1.83, Ea=(5, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=-0.14, Ea=(1995, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.84, + Ea = (7530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+10, 'cm^3/(mol*s)'), + n = 0.23, + Ea = (1573, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.2e+14, 'cm^3/(mol*s)'), n=-2.26, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.7e+14, 'cm^3/(mol*s)'), + n = -0.82, + Ea = (4450, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.1e+25, 'cm^3/(mol*s)'), + n = -4.21, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+11, 'cm^3/(mol*s)'), + n = 0.05, + Ea = (3774, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+30, 'cm^3/(mol*s)'), + n = -5.35, + Ea = (18430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.2e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (5338, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CHCHO + OH""", +) + +entry( + index = 243, + label = "C2H3 + O2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(870, 'cm^3/(mol*s)'), n=2.41, Ea=(6061, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.12, Ea=(1331, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(890, 'cm^3/(mol*s)'), n=2.41, Ea=(6078, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.21, 'cm^3/(mol*s)'), n=3.11, Ea=(1383, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(940, 'cm^3/(mol*s)'), n=2.4, Ea=(6112, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.27, 'cm^3/(mol*s)'), n=3.08, Ea=(1496, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.39, Ea=(6180, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.53, 'cm^3/(mol*s)'), n=3.01, Ea=(1777, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1100, 'cm^3/(mol*s)'), n=2.38, Ea=(6179, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4, 'cm^3/(mol*s)'), n=2.9, Ea=(2225, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1400, 'cm^3/(mol*s)'), n=2.36, Ea=(6074, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.42, 'cm^3/(mol*s)'), n=2.93, Ea=(2052, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.5e+06, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (8480, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00012, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (2043, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+10, 'cm^3/(mol*s)'), + n = 0.36, + Ea = (12010, '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"""The chemkin file reaction is C2H3 + O2 <=> CH2CO + OH""", +) + +entry( + index = 244, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.2e+20, 'cm^3/(mol*s)'), + n = -2.67, + Ea = (6742, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-278, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7e+20, 'cm^3/(mol*s)'), n=-2.67, Ea=(6713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.3e+10, 'cm^3/(mol*s)'), + n = 0.62, + Ea = (-248, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9e+20, 'cm^3/(mol*s)'), n=-2.7, Ea=(6724, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0.6, Ea=(-163, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+20, 'cm^3/(mol*s)'), + n = -2.65, + Ea = (6489, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.8e+10, 'cm^3/(mol*s)'), n=0.58, Ea=(38, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+20, 'cm^3/(mol*s)'), + n = -2.53, + Ea = (6406, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.9e+09, 'cm^3/(mol*s)'), n=0.67, Ea=(248, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+23, 'cm^3/(mol*s)'), + n = -3.22, + Ea = (8697, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.7e+09, 'cm^3/(mol*s)'), n=0.72, Ea=(778, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.9e+25, 'cm^3/(mol*s)'), + n = -3.77, + Ea = (11530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+09, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (1219, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.3e+25, 'cm^3/(mol*s)'), + n = -3.8, + Ea = (13910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2CHO + O""", +) + +entry( + index = 245, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+07, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (3322, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(48, 'cm^3/(mol*s)'), n=2.75, Ea=(-796, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.8e+06, 'cm^3/(mol*s)'), + n = 1.33, + Ea = (3216, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(52, 'cm^3/(mol*s)'), n=2.73, Ea=(-768, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.27, + Ea = (3311, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(56, 'cm^3/(mol*s)'), n=2.73, Ea=(-659, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.2e+07, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (3367, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(46, 'cm^3/(mol*s)'), n=2.76, Ea=(-493, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=1, Ea=(3695, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8, 'cm^3/(mol*s)'), n=3.07, Ea=(-601, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+11, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (5872, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5.5, 'cm^3/(mol*s)'), n=3.07, Ea=(86, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+09, 'cm^3/(mol*s)'), + n = 0.82, + Ea = (5617, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.5e+08, 'cm^3/(mol*s)'), n=0, Ea=(955, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+17, 'cm^3/(mol*s)'), + n = -1.45, + Ea = (12230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(20, 'cm^3/(mol*s)'), n=2.94, Ea=(1847, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> C2H2 + HO2""", +) + +entry( + index = 246, + label = "C2H3 + O2 <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.8e+14, 'cm^3/(mol*s)'), + n = -1.03, + Ea = (912, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00028, 'cm^3/(mol*s)'), + n = 4.04, + Ea = (-7019, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+14, 'cm^3/(mol*s)'), n=-1.04, Ea=(923, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (0.00035, 'cm^3/(mol*s)'), + n = 4.01, + Ea = (-6978, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.4e+14, 'cm^3/(mol*s)'), + n = -1.07, + Ea = (983, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00097, 'cm^3/(mol*s)'), + n = 3.89, + Ea = (-6768, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (1441, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.5, 'cm^3/(mol*s)'), n=3.15, Ea=(-5496, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+18, 'cm^3/(mol*s)'), + n = -2.13, + Ea = (3234, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (130000, 'cm^3/(mol*s)'), + n = 1.67, + Ea = (-2931, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+15, 'cm^3/(mol*s)'), + n = -1.09, + Ea = (2393, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+15, 'cm^3/(mol*s)'), + n = -3.08, + Ea = (-4836, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+33, 'cm^3/(mol*s)'), + n = -6.5, + Ea = (14910, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.8e+10, 'cm^3/(mol*s)'), n=0.22, Ea=(941, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+31, 'cm^3/(mol*s)'), + n = -5.76, + Ea = (16250, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.8e+08, 'cm^3/(mol*s)'), n=0.83, Ea=(858, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> OCHCHO + H""", +) + +entry( + index = 247, + label = "C2H3 + O2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.8e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+15, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.2e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+15, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+15, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.6e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.8e+35, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(4.7e+10, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2O + HCO""", +) + +entry( + index = 248, + label = "C2H3 + O2 <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.5e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (515, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.3e+36, 'cm^3/(mol*s)'), + n = -7.6, + Ea = (12610, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+16, 'cm^3/(mol*s)'), + n = -1.28, + Ea = (513, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.1e+36, 'cm^3/(mol*s)'), + n = -7.57, + Ea = (12490, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+16, 'cm^3/(mol*s)'), + n = -1.29, + Ea = (521, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.1e+35, 'cm^3/(mol*s)'), + n = -7.32, + Ea = (11820, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.31, + Ea = (646, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+36, 'cm^3/(mol*s)'), + n = -7.47, + Ea = (12460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.4e+16, 'cm^3/(mol*s)'), + n = -1.36, + Ea = (1066, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+36, 'cm^3/(mol*s)'), + n = -7.2, + Ea = (13430, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.6e+15, 'cm^3/(mol*s)'), + n = -1.18, + Ea = (1429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.3e+20, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7e+69, 'cm^3/(mol*s)'), + n = -19.23, + Ea = (14760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.1e+33, 'cm^3/(mol*s)'), + n = -6.28, + Ea = (16000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+11, 'cm^3/(mol*s)'), n=0.19, Ea=(831, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CH2O + H + CO""", +) + +entry( + index = 249, + label = "C2H3 + O2 <=> CH3O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.2e+18, 'cm^3/(mol*s)'), + n = -2.66, + Ea = (3201, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (-1717, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.1e+14, 'cm^3/(mol*s)'), + n = -1.32, + Ea = (886, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-9564, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.3e+14, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (901, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -2.93, + Ea = (-10120, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=-0.33, Ea=(-748, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (5.8e+21, 'cm^3/(mol*s)'), + n = -3.54, + Ea = (4772, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=-3, Ea=(-8995, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+15, 'cm^3/(mol*s)'), n=-1.62, Ea=(1849, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.9e+24, 'cm^3/(mol*s)'), n=-5.63, Ea=(2, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (9.3e+16, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (3324, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e+18, 'cm^3/(mol*s)'), + n = -2.22, + Ea = (5178, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1e+72, 'cm^3/(mol*s)'), + n = -20.69, + Ea = (15860, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.8e+32, 'cm^3/(mol*s)'), + n = -6.45, + Ea = (16810, '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"""The chemkin file reaction is C2H3 + O2 <=> CH3O + CO""", +) + +entry( + index = 250, + label = "C2H3 + O2 <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.4e+35, 'cm^3/(mol*s)'), + n = -7.76, + Ea = (12630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (406, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.7e+35, 'cm^3/(mol*s)'), + n = -7.72, + Ea = (12520, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.2e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (401, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.5e+34, 'cm^3/(mol*s)'), + n = -7.55, + Ea = (12140, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.1e+13, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (397, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.3e+31, 'cm^3/(mol*s)'), + n = -6.7, + Ea = (10440, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+13, 'cm^3/(mol*s)'), + n = -1.14, + Ea = (447, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+35, 'cm^3/(mol*s)'), + n = -7.75, + Ea = (12830, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+14, 'cm^3/(mol*s)'), + n = -1.26, + Ea = (988, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.1e+35, 'cm^3/(mol*s)'), + n = -7.53, + Ea = (14050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=-1.11, Ea=(1409, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.8e+18, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (5408, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+70, 'cm^3/(mol*s)'), + n = -20.11, + Ea = (15430, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+32, 'cm^3/(mol*s)'), + n = -6.32, + Ea = (16190, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(9.2e+08, 'cm^3/(mol*s)'), n=0.25, Ea=(855, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + O2 <=> CO2 + CH3""", +) + +entry( + index = 251, + label = "C2H3 + CH2O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.11e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (1807.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.333e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20616.8, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+07, 'cm^3/(mol*s)'), + n = 0.993, + Ea = (1994.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-5.192e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20804.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+08, 'cm^3/(mol*s)'), + n = 0.704, + Ea = (2596.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.479e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22523.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.42e+10, 'cm^3/(mol*s)'), + n = 0.209, + Ea = (3934.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23861.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.45e+13, 'cm^3/(mol*s)'), + n = -0.726, + Ea = (6944.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.364e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.31e+14, 'cm^3/(mol*s)'), + n = -0.866, + Ea = (10965.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.187e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31816.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(16.5, 'cm^3/(mol*s)'), n=3.17, Ea=(9399.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.087e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH2O <=> C2H4 + HCO""", +) + +entry( + index = 252, + label = "C2H3 + CH2O <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100, 1000], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.333e+16, 'cm^3/(mol*s)'), + n = -1.269, + Ea = (20616.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.192e+16, 'cm^3/(mol*s)'), + n = -1.366, + Ea = (20804.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.479e+18, 'cm^3/(mol*s)'), + n = -1.769, + Ea = (22523.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.5e+19, 'cm^3/(mol*s)'), + n = -2.264, + Ea = (23861.5, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.364e+23, 'cm^3/(mol*s)'), + n = -3.278, + Ea = (27795.2, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.187e+24, 'cm^3/(mol*s)'), + n = -3.418, + Ea = (31816.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.087e+11, 'cm^3/(mol*s)'), + n = 0.618, + Ea = (30250.7, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH2O <=> C2H4 + H + CO""", +) + +entry( + index = 253, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + HCO <=> C2H4 + CO""", +) + +entry( + index = 254, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(-765, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3 <=> C2H2 + CH4""", +) + +entry( + index = 255, + label = "C2H3 + CH <=> CH2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + CH <=> CH2 + C2H2""", +) + +entry( + index = 256, + label = "C2H3 + C2H3 <=> C2H4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + C2H3 <=> C2H4 + C2H2""", +) + +entry( + index = 257, + label = "C2H3 + C2H <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H3 + C2H <=> C2H2 + C2H2""", +) + +entry( + index = 258, + label = "C2H3 + CH3OH <=> C2H4 + CH3O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.03e+06, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (26630, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3OH <=> C2H4 + CH3O""", +) + +entry( + index = 259, + label = "C2H3 + CH3OH <=> C2H4 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0175, 'cm^3/(mol*s)'), + n = 4.02, + Ea = (23370, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H3 + CH3OH <=> C2H4 + CH2OH""", +) + +entry( + index = 260, + label = "C2H2 <=> C2H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (9.1e+30, 'cm^3/(mol*s)'), + n = -3.7, + Ea = (127138, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 <=> C2H + H""", +) + +entry( + index = 261, + label = "C2H2 <=> H2CC", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(18000, 's^-1'), n=3.51, Ea=(43300, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.5e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49700, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2H2 <=> H2CC""", +) + +entry( + index = 262, + label = "C2H + H2 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(410000, 'cm^3/(mol*s)'), n=2.39, Ea=(864, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + H2 <=> C2H2 + H""", +) + +entry( + index = 263, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+07, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> HCCO + H""", +) + +entry( + index = 264, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(1900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + O <=> CH2 + CO""", +) + +entry( + index = 265, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(480000, 'cm^3/(mol*s)'), n=1.68, Ea=(-330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+06, 'cm^3/(mol*s)'), n=1.4, Ea=(227, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.7e+07, 'cm^3/(mol*s)'), + n = 1.05, + Ea = (1115, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.3e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2579, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.3e+08, 'cm^3/(mol*s)'), + n = 0.92, + Ea = (3736, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(830000, 'cm^3/(mol*s)'), n=1.77, Ea=(4697, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH3 + CO""", +) + +entry( + index = 266, + 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 = (12419, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (750000, 'cm^3/(mol*s)'), + n = 2.16, + Ea = (12547, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+06, 'cm^3/(mol*s)'), + n = 2.04, + Ea = (12669, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.4e+06, 'cm^3/(mol*s)'), n=2, Ea=(12713, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.2e+06, 'cm^3/(mol*s)'), + n = 1.97, + Ea = (12810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.4e+06, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (13603, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> HCCOH + H""", +) + +entry( + index = 267, + label = "C2H2 + OH <=> CHCHOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.9e+64, 'cm^3/(mol*s)'), + n = -18.57, + Ea = (10009, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+33, 'cm^3/(mol*s)'), + n = -7.36, + Ea = (6392, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.7e+59, 'cm^3/(mol*s)'), + n = -16.87, + Ea = (9087, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+32, 'cm^3/(mol*s)'), + n = -7.02, + Ea = (5933, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+28, 'cm^3/(mol*s)'), + n = -5.56, + Ea = (3724, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+42, 'cm^3/(mol*s)'), + n = -9.96, + Ea = (11737, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+44, 'cm^3/(mol*s)'), + n = -11.38, + Ea = (6299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.5e+31, 'cm^3/(mol*s)'), + n = -6.2, + Ea = (6635, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.5e+24, 'cm^3/(mol*s)'), + n = -4.06, + Ea = (3261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+31, 'cm^3/(mol*s)'), + n = -5.92, + Ea = (8761, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.2e+20, 'cm^3/(mol*s)'), + n = -2.8, + Ea = (2831, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+29, 'cm^3/(mol*s)'), + n = -4.91, + Ea = (9734, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CHCHOH""", +) + +entry( + index = 268, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1700, 'cm^3/(mol*s)'), n=2.56, Ea=(-844, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.28, Ea=(-292, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(300000, 'cm^3/(mol*s)'), n=1.92, Ea=(598, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2106, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.1e+06, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (3400, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(15000, 'cm^3/(mol*s)'), n=2.45, Ea=(4477, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> CH2CO + H""", +) + +entry( + index = 269, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + OH <=> C2H + H2O""", +) + +entry( + index = 270, + label = "C2H2 + HO2 <=> CH2CHOO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.99e+06, 'cm^3/(mol*s)'), + n = -1.02, + Ea = (9152, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.88e+26, 'cm^3/(mol*s)'), + n = -8.34, + Ea = (9249, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.02e+17, 'cm^3/(mol*s)'), + n = -3.82, + Ea = (10790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.26e+129, 'cm^3/(mol*s)'), + n = -41.74, + Ea = (35930, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+48, 'cm^3/(mol*s)'), + n = -12.82, + Ea = (25220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.96e+18, 'cm^3/(mol*s)'), + n = -3.67, + Ea = (10480, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.06e+50, 'cm^3/(mol*s)'), + n = -13.07, + Ea = (27220, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.93e+21, 'cm^3/(mol*s)'), + n = -4.37, + Ea = (12220, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.08e+46, 'cm^3/(mol*s)'), + n = -11.57, + Ea = (26880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.92e+22, 'cm^3/(mol*s)'), + n = -4.28, + Ea = (13080, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.6e+43, 'cm^3/(mol*s)'), + n = -10.24, + Ea = (26930, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.11e+21, 'cm^3/(mol*s)'), + n = -3.78, + Ea = (13380, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.61e+38, 'cm^3/(mol*s)'), + n = -8.49, + Ea = (26210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.39e+20, 'cm^3/(mol*s)'), + n = -3.3, + Ea = (13410, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.53e+35, 'cm^3/(mol*s)'), + n = -7.26, + Ea = (26390, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.42e+19, 'cm^3/(mol*s)'), + n = -2.91, + Ea = (13420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CHOO""", +) + +entry( + index = 271, + label = "C2H2 + HO2 <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.49e+09, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (18500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.41e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14690, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.93e+09, 'cm^3/(mol*s)'), + n = 0.9, + Ea = (18550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.48e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.8e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (18640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.63e+07, 'cm^3/(mol*s)'), + n = 1.54, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.56e+10, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (19040, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (14790, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.48e+09, 'cm^3/(mol*s)'), + n = 0.99, + Ea = (18810, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.47e+08, 'cm^3/(mol*s)'), + n = 1.32, + Ea = (15090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.39e+10, 'cm^3/(mol*s)'), + n = 0.61, + Ea = (20740, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.61e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (15420, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.7e+08, 'cm^3/(mol*s)'), + n = 1.23, + Ea = (15960, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.67e+07, 'cm^3/(mol*s)'), + n = 1.59, + Ea = (15910, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.45e+11, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (17730, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.21e+06, 'cm^3/(mol*s)'), + n = 1.73, + Ea = (16020, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CHCHO + OH""", +) + +entry( + index = 272, + label = "C2H2 + HO2 <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.25e-07, 'cm^3/(mol*s)'), + n = 4.75, + Ea = (15530, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.31e-14, 'cm^3/(mol*s)'), + n = 6.58, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.7e-07, 'cm^3/(mol*s)'), + n = 4.74, + Ea = (15550, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.29e-14, 'cm^3/(mol*s)'), + n = 6.59, + Ea = (10330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.18e-07, 'cm^3/(mol*s)'), + n = 4.81, + Ea = (15410, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.99e-14, 'cm^3/(mol*s)'), + n = 6.36, + Ea = (10270, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.28e-07, 'cm^3/(mol*s)'), + n = 4.78, + Ea = (15460, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.28e-15, 'cm^3/(mol*s)'), + n = 6.7, + Ea = (10090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.04e-06, 'cm^3/(mol*s)'), + n = 4.69, + Ea = (15640, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.71e-21, 'cm^3/(mol*s)'), + n = 8.3, + Ea = (8107, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.68e-05, 'cm^3/(mol*s)'), + n = 4.22, + Ea = (16780, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.36e-22, 'cm^3/(mol*s)'), + n = 8.76, + Ea = (8804, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(0.899, 'cm^3/(mol*s)'), n=2.97, Ea=(19730, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.87e-14, 'cm^3/(mol*s)'), + n = 6.67, + Ea = (13130, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3580, 'cm^3/(mol*s)'), n=1.97, Ea=(23010, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (6.63e-12, 'cm^3/(mol*s)'), + n = 6.15, + Ea = (14730, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CO + OH""", +) + +entry( + index = 273, + label = "C2H2 + HO2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.5e+06, 'cm^3/(mol*s)'), + n = 1.19, + Ea = (12880, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000294, 'cm^3/(mol*s)'), + n = 4.16, + Ea = (7736, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.16e+08, 'cm^3/(mol*s)'), + n = 0.77, + Ea = (13600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00614, 'cm^3/(mol*s)'), + n = 3.81, + Ea = (8394, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.09, + Ea = (13050, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000544, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (8044, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.02e+07, 'cm^3/(mol*s)'), + n = 0.98, + Ea = (13310, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000248, 'cm^3/(mol*s)'), + n = 4.19, + Ea = (8203, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.98e+74, 'cm^3/(mol*s)'), + n = -16.33, + Ea = (109200, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(65700, 'cm^3/(mol*s)'), n=1.85, Ea=(12360, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.5e+14, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (18350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.292, 'cm^3/(mol*s)'), n=3.38, Ea=(10590, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.63e+18, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (22230, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.95, 'cm^3/(mol*s)'), n=3.17, Ea=(11740, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.78e+18, 'cm^3/(mol*s)'), + n = -2.09, + Ea = (24350, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.11, 'cm^3/(mol*s)'), n=3.52, Ea=(11980, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2CHO + O""", +) + +entry( + index = 274, + label = "C2H2 + HO2 <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.51e+07, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (11720, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.43e-06, 'cm^3/(mol*s)'), + n = 4.43, + Ea = (5578, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.43e+07, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (11690, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2e-06, 'cm^3/(mol*s)'), n=4.45, Ea=(5564, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.91e+07, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (11700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.81e-06, 'cm^3/(mol*s)'), + n = 4.46, + Ea = (5654, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.18e+09, 'cm^3/(mol*s)'), + n = 0.06, + Ea = (12470, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.24e-05, 'cm^3/(mol*s)'), + n = 4.17, + Ea = (6416, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7e+49, 'cm^3/(mol*s)'), + n = -10.18, + Ea = (77110, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (765000, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (11340, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.06e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (17630, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.0201, 'cm^3/(mol*s)'), n=3.38, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.38e+16, 'cm^3/(mol*s)'), + n = -2.03, + Ea = (19590, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.00606, 'cm^3/(mol*s)'), + n = 3.53, + Ea = (9217, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.91e+21, 'cm^3/(mol*s)'), + n = -3.32, + Ea = (25030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.0676, 'cm^3/(mol*s)'), + n = 3.27, + Ea = (10760, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> OCHCHO + H""", +) + +entry( + index = 275, + label = "C2H2 + HO2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.9e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.43, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.26, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.56e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.59e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.9e+09, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.33e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.07e+07, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.22e+15, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3.54, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.32e+35, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.84e+06, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.78e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(17900, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.47e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.32e-06, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2O + HCO""", +) + +entry( + index = 276, + label = "C2H2 + HO2 <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.1e+13, 'cm^3/(mol*s)'), + n = -1.17, + Ea = (13750, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(19.7, 'cm^3/(mol*s)'), n=2.56, Ea=(7382, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.94, 'cm^3/(mol*s)'), n=2.64, Ea=(7253, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (3.63e+13, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (13520, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (6.05e-06, 'cm^3/(mol*s)'), + n = 4.34, + Ea = (4525, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.61e+10, 'cm^3/(mol*s)'), n=0, Ea=(11720, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.77e+102, 'cm^3/(mol*s)'), + n = -24.18, + Ea = (138600, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.88e+08, 'cm^3/(mol*s)'), + n = 0.6, + Ea = (10850, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.22e+16, 'cm^3/(mol*s)'), + n = -1.75, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.26, 'cm^3/(mol*s)'), n=2.69, Ea=(8025, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.71e+36, 'cm^3/(mol*s)'), + n = -7.77, + Ea = (26970, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+07, 'cm^3/(mol*s)'), + n = 0.91, + Ea = (11710, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.14e+28, 'cm^3/(mol*s)'), + n = -5.3, + Ea = (25130, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(41900, 'cm^3/(mol*s)'), n=1.7, Ea=(11250, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.77e+16, 'cm^3/(mol*s)'), + n = -1.7, + Ea = (20030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.01e-05, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (6829, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CH2O + H + CO""", +) + +entry( + index = 277, + label = "C2H2 + HO2 <=> CO + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.54e+11, 'cm^3/(mol*s)'), n=0, Ea=(49510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(28900, 'cm^3/(mol*s)'), n=1.23, Ea=(9903, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.78e+08, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (11920, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.67e-07, 'cm^3/(mol*s)'), + n = 4.15, + Ea = (5173, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.06e+07, 'cm^3/(mol*s)'), + n = 0.18, + Ea = (11650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.84e-08, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (4517, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.94e+69, 'cm^3/(mol*s)'), + n = -15.85, + Ea = (102500, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (538000, 'cm^3/(mol*s)'), + n = 0.86, + Ea = (10700, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.66e+12, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (14570, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000537, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (7218, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.3e+23, 'cm^3/(mol*s)'), + n = -4.45, + Ea = (21210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(286, 'cm^3/(mol*s)'), n=1.84, Ea=(10460, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.43e+22, 'cm^3/(mol*s)'), + n = -3.96, + Ea = (22650, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(8.11, 'cm^3/(mol*s)'), n=2.3, Ea=(10560, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.17e+18, 'cm^3/(mol*s)'), + n = -2.57, + Ea = (22360, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (0.000686, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (9329, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CO + CH3O""", +) + +entry( + index = 278, + label = "C2H2 + HO2 <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.15e-07, 'cm^3/(mol*s)'), + n = 4.31, + Ea = (4614, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=0, Ea=(11790, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.1e-07, 'cm^3/(mol*s)'), + n = 4.32, + Ea = (4622, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(2.01e+08, 'cm^3/(mol*s)'), n=0, Ea=(11780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.75e+142, 'cm^3/(mol*s)'), + n = -35.04, + Ea = (188700, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (155000, 'cm^3/(mol*s)'), + n = 0.95, + Ea = (10200, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.96e+84, 'cm^3/(mol*s)'), + n = -19.8, + Ea = (119800, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.38e+06, 'cm^3/(mol*s)'), + n = 0.68, + Ea = (10810, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.02e+13, 'cm^3/(mol*s)'), + n = -1.6, + Ea = (14980, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(0.00929, 'cm^3/(mol*s)'), n=3, Ea=(7659, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8.56e+28, 'cm^3/(mol*s)'), + n = -6.15, + Ea = (24030, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(18600, 'cm^3/(mol*s)'), n=1.26, Ea=(11230, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.28e+27, 'cm^3/(mol*s)'), + n = -5.42, + Ea = (25380, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(289, 'cm^3/(mol*s)'), n=1.79, Ea=(11240, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.71e+15, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (20370, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.9e-07, 'cm^3/(mol*s)'), + n = 4.21, + Ea = (7314, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is C2H2 + HO2 <=> CO2 + CH3""", +) + +entry( + index = 279, + label = "C2H2 + O2 <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.008e+18, 'cm^3/(mol*s)'), + n = -1.601, + Ea = (55209.9, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> HCO + HCO""", +) + +entry( + index = 280, + label = "C2H2 + O2 <=> HCO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.651e+25, 'cm^3/(mol*s)'), + n = -3.259, + Ea = (74127.2, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> HCO + H + CO""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 281, +# label = "C2H2 + O2 <=> H + CO + H + CO", +# degeneracy = 1, +# duplicate = True, +# kinetics = MultiArrhenius( +# arrhenius = [ +# Arrhenius( +# A = (6.094e+26, 'cm^3/(mol*s)'), +# n = -3.276, +# Ea = (110815, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# Arrhenius( +# A = (2.185e+32, 'cm^3/(mol*s)'), +# n = -4.946, +# Ea = (93104.6, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# ], +# ), +# shortDesc = u"""The chemkin file reaction is C2H2 + O2 <=> H + CO + H + CO""", +#) + +entry( + index = 282, + label = "C2H2 + CH2(S) <=> C2H2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H2 + CH2(S) <=> C2H2 + CH2""", +) + +entry( + index = 283, + 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"""The chemkin file reaction is H2CC + H <=> C2H2 + H""", +) + +entry( + index = 284, + 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"""The chemkin file reaction is H2CC + OH <=> CH2CO + H""", +) + +entry( + index = 285, + label = "H2CC + O2 <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is H2CC + O2 <=> CH2 + CO2""", +) + +entry( + index = 286, + label = "C2 + H2 <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(400000, 'cm^3/(mol*s)'), n=2.4, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + H2 <=> C2H + H""", +) + +entry( + index = 287, + 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"""The chemkin file reaction is C2H + O <=> CH + CO""", +) + +entry( + index = 288, + label = "C2H + OH <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + OH <=> HCCO + H""", +) + +entry( + index = 289, + label = "C2H + OH <=> C2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+07, 'cm^3/(mol*s)'), n=2, Ea=(8000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + OH <=> C2 + H2O""", +) + +entry( + index = 290, + label = "C2H + O2 <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.7e+13, 'cm^3/(mol*s)'), n=-0.16, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + O2 <=> CO + CO + H""", +) + +entry( + index = 291, + label = "C2H + CH4 <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(976, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2H + CH4 <=> CH3 + C2H2""", +) + +entry( + index = 292, + label = "C2 <=> C + C", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.5e+16, 'cm^3/(mol*s)'), n=0, Ea=(142300, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2 <=> C + C""", +) + +entry( + index = 293, + label = "C2 + O <=> C + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + O <=> C + CO""", +) + +entry( + index = 294, + label = "C2 + OH <=> C2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + OH <=> C2O + H""", +) + +entry( + index = 295, + label = "C2 + O2 <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(980, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2 + O2 <=> CO + CO""", +) + +entry( + index = 296, + label = "CH3CH2OH <=> CH2OH + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.3e+51, 's^-1'), n=-10.59, Ea=(100869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+59, 's^-1'), n=-13.98, Ea=(99850, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+66, 's^-1'), n=-15.3, Ea=(105331, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.6e+64, 's^-1'), n=-14.47, Ea=(107039, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+58, 's^-1'), n=-12.29, Ea=(105708, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+47, 's^-1'), n=-8.96, Ea=(101002, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> CH2OH + CH3""", +) + +entry( + index = 297, + label = "CH3CH2OH <=> 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=-11.33, Ea=(110991, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+56, 's^-1'), n=-13.49, Ea=(107178, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.7e+63, 's^-1'), n=-14.99, Ea=(109561, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+65, 's^-1'), n=-14.89, Ea=(112282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+61, 's^-1'), n=-13.4, Ea=(113016, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.2e+51, 's^-1'), n=-10.34, Ea=(109879, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> C2H5 + OH""", +) + +entry( + index = 298, + label = "CH3CH2OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.4e+59, 's^-1'), n=-14.22, Ea=(83625, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.29, Ea=(85214, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+52, 's^-1'), n=-11.52, Ea=(84698, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.2e+43, 's^-1'), n=-8.9, Ea=(81461, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.6e+32, 's^-1'), n=-5.6, Ea=(76019, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+20, 's^-1'), n=-2.06, Ea=(69426, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH <=> C2H4 + H2O""", +) + +entry( + index = 299, + label = "CH3CHOH + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (9.9e+42, 'cm^3/(mol*s)'), + n = -10.77, + Ea = (8942, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+55, 'cm^3/(mol*s)'), + n = -13.56, + Ea = (14306, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+53, 'cm^3/(mol*s)'), + n = -12.33, + Ea = (14505, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+50, 'cm^3/(mol*s)'), + n = -11.04, + Ea = (15896, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+40, 'cm^3/(mol*s)'), + n = -7.82, + Ea = (12916, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH3CH2OH""", +) + +entry( + index = 300, + label = "CH3CH2O + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(3.1e+11, 'cm^3/(mol*s)'), n=0.894, Ea=(13, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.8e+51, 'cm^6/(mol^2*s)'), + n = -15.55, + Ea = (11101, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH3CH2OH""", +) + +entry( + index = 301, + label = "CH3CH2OH + H <=> CH3CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH3CHOH + H2""", +) + +entry( + index = 302, + label = "CH3CH2OH + H <=> CH2CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH2CH2OH + H2""", +) + +entry( + index = 303, + label = "CH3CH2OH + H <=> CH3CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + H <=> CH3CH2O + H2""", +) + +entry( + index = 304, + label = "CH3CH2OH + O <=> CH2CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH2CH2OH + OH""", +) + +entry( + index = 305, + label = "CH3CH2OH + O <=> CH3CHOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH3CHOH + OH""", +) + +entry( + index = 306, + label = "CH3CH2OH + O <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + O <=> CH3CH2O + OH""", +) + +entry( + index = 307, + label = "CH3CH2OH + OH <=> CH3CHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH3CHOH + H2O""", +) + +entry( + index = 308, + label = "CH3CH2OH + OH <=> CH2CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH2CH2OH + H2O""", +) + +entry( + index = 309, + label = "CH3CH2OH + OH <=> CH3CH2O + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2400, 'cm^3/(mol*s)'), n=2.82, Ea=(-691, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (7.9e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + OH <=> CH3CH2O + H2O""", +) + +entry( + index = 310, + label = "CH3CH2OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH3CHOH + H2O2""", +) + +entry( + index = 311, + label = "CH3CH2OH + HO2 <=> CH2CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH2CH2OH + H2O2""", +) + +entry( + index = 312, + label = "CH3CH2OH + HO2 <=> CH3CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + HO2 <=> CH3CH2O + H2O2""", +) + +entry( + index = 313, + label = "CH3CH2OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH3CHOH + CH4""", +) + +entry( + index = 314, + label = "CH3CH2OH + CH3 <=> CH2CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH2CH2OH + CH4""", +) + +entry( + index = 315, + label = "CH3CH2OH + CH3 <=> CH3CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OH + CH3 <=> CH3CH2O + CH4""", +) + +entry( + index = 316, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.2e+09, 's^-1'), n=1.31, Ea=(33778, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.8e+16, 'cm^3/(mol*s)'), n=0, Ea=(20782, 'cal/mol'), T0=(1, 'K')), + alpha = 0.187, + T3 = (65.2, 'K'), + T1 = (2568, 'K'), + T2 = (41226, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH3CHO + H""", +) + +entry( + index = 317, + label = "CH3CHOH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.4e+09, 's^-1'), n=1.33, Ea=(35974, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(8.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(21517, 'cal/mol'), T0=(1, 'K')), + alpha = 0.473, + T3 = (10, 'K'), + T1 = (2218, 'K'), + T2 = (2615, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH2CHOH + H""", +) + +entry( + index = 318, + label = "CH3CHOH <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.2e+09, 's^-1'), n=1.18, Ea=(33987, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.9e+15, 'cm^3/(mol*s)'), n=0, Ea=(21333, 'cal/mol'), T0=(1, 'K')), + alpha = 0.124, + T3 = (1, 'K'), + T1 = (1729, 'K'), + T2 = (50000, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH <=> CH3 + CH2O""", +) + +entry( + index = 319, + label = "CH3CHOH + H <=> CH2CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+12, 'cm^3/(mol*s)'), + n = 0.2728, + Ea = (-334, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH2CHOH + H2""", +) + +entry( + index = 320, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.166, + Ea = (284, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2e+17, 'cm^3/(mol*s)'), + n = -1.162, + Ea = (266, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -1.216, + Ea = (386, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+20, 'cm^3/(mol*s)'), + n = -2.079, + Ea = (3148, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.3e+23, 'cm^3/(mol*s)'), + n = -2.996, + Ea = (7954, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+20, 'cm^3/(mol*s)'), + n = -1.812, + Ea = (9448, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> C2H4 + H2O""", +) + +entry( + index = 321, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.4e+17, 'cm^3/(mol*s)'), + n = -0.912, + Ea = (3081, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.923, + Ea = (3116, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.5e+17, 'cm^3/(mol*s)'), + n = -1.052, + Ea = (3509, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+20, 'cm^3/(mol*s)'), + n = -1.795, + Ea = (5893, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5e+24, 'cm^3/(mol*s)'), + n = -2.949, + Ea = (10754, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4e+23, 'cm^3/(mol*s)'), + n = -2.527, + Ea = (13637, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> CH3 + CH2OH""", +) + +entry( + index = 322, + label = "CH3CHOH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0.021, Ea=(4442, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = 0.01, + Ea = (4476, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.1e+14, 'cm^3/(mol*s)'), + n = -0.095, + Ea = (4790, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -0.697, + Ea = (6677, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.8e+20, 'cm^3/(mol*s)'), + n = -1.943, + Ea = (11331, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.3e+21, 'cm^3/(mol*s)'), + n = -2.106, + Ea = (15269, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + H <=> C2H5 + OH""", +) + +entry( + index = 323, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O <=> CH3CHO + OH""", +) + +entry( + index = 324, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + OH <=> CH3CHO + H2O""", +) + +entry( + index = 325, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHOH + HO2 <=> CH3CHO + OH + OH""", +) + +entry( + index = 326, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.637, + Ea = (838, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.3e+17, 'cm^3/(mol*s)'), + n = -1.638, + Ea = (839, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.5e+18, 'cm^3/(mol*s)'), + n = -1.771, + Ea = (1120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.8e+20, 'cm^3/(mol*s)'), + n = -2.429, + Ea = (3090, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 327, + label = "CH3CHOH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.495, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(510, 'cm^3/(mol*s)'), n=2.496, Ea=(-414, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(530, 'cm^3/(mol*s)'), n=2.49, Ea=(-402, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(760, 'cm^3/(mol*s)'), n=2.45, Ea=(-296, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8900, 'cm^3/(mol*s)'), n=2.146, Ea=(470, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (440000, 'cm^3/(mol*s)'), + n = 1.699, + Ea = (2330, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOH + O2 <=> CH2CHOH + HO2""", +) + +entry( + index = 328, + label = "CH2CH2OH <=> CH2CHOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.0013, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.7e+15, 's^-1'), n=-1.92, Ea=(29383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+28, 's^-1'), n=-5.26, Ea=(35583, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.7e+27, 's^-1'), n=-4.44, Ea=(37205, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH <=> CH2CHOH + H""", +) + +entry( + index = 329, + label = "CH2CH2OH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.7e+17, 'cm^3/(mol*s)'), + n = -1.184, + Ea = (335, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+17, 'cm^3/(mol*s)'), + n = -1.176, + Ea = (299, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.7e+18, 'cm^3/(mol*s)'), + n = -1.461, + Ea = (1107, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.6e+22, 'cm^3/(mol*s)'), + n = -2.599, + Ea = (5235, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.5e+23, 'cm^3/(mol*s)'), + n = -2.883, + Ea = (9307, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+16, 'cm^3/(mol*s)'), + n = -0.716, + Ea = (8767, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> C2H4 + H2O""", +) + +entry( + index = 330, + label = "CH2CH2OH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+17, 'cm^3/(mol*s)'), + n = -0.903, + Ea = (3024, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> CH3 + CH2OH""", +) + +entry( + index = 331, + label = "CH2CH2OH + H <=> C2H5 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4302, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> C2H5 + OH""", +) + +entry( + index = 332, + label = "CH2CH2OH + H <=> CH3CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.2e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1580, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6685, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + H <=> CH3CH2OH""", +) + +entry( + index = 333, + label = "CH2CH2OH + O <=> CH2O + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O <=> CH2O + CH2OH""", +) + +entry( + index = 334, + label = "CH2CH2OH + OH <=> CH2CHOH + H2O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.2926e+19, 'cm^3/(mol*s)'), + n = -1.96, + Ea = (272.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.2184e+19, 'cm^3/(mol*s)'), + n = -1.9533, + Ea = (238.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.1052e+19, 'cm^3/(mol*s)'), + n = -2.1007, + Ea = (625.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.9406e+22, 'cm^3/(mol*s)'), + n = -2.9892, + Ea = (3862.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.7926e+24, 'cm^3/(mol*s)'), + n = -3.3287, + Ea = (7748.8, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6961e+18, 'cm^3/(mol*s)'), + n = -1.5805, + Ea = (7999.2, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + OH <=> CH2CHOH + H2O""", +) + +entry( + index = 335, + label = "CH2CH2OH + HO2 <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + HO2 <=> CH3CH2OH + O2""", +) + +entry( + index = 336, + label = "CH2CH2OH + HO2 => CH2OH + CH2O + 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"""The chemkin file reaction is CH2CH2OH + HO2 => CH2OH + CH2O + OH""", +) + +entry( + index = 337, + label = "CH2CH2OH + O2 <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+53, 'cm^3/(mol*s)'), + n = -11.88, + Ea = (35927, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.3e+10, 'cm^3/(mol*s)'), + n = -0.15, + Ea = (-791, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=-0.79, Ea=(877, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.8e+61, 'cm^3/(mol*s)'), + n = -14.17, + Ea = (43492, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = -0.88, + Ea = (3074, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.4e+20, 'cm^3/(mol*s)'), + n = -2.85, + Ea = (8516, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+30, 'cm^3/(mol*s)'), + n = -5.51, + Ea = (16616, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6000, 'cm^3/(mol*s)'), n=-10, Ea=(199, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> CH2CHOH + HO2""", +) + +entry( + index = 338, + label = "CH2CH2OH + O2 <=> HOCH2CH2OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.5e+44, 'cm^3/(mol*s)'), + n = -11.15, + Ea = (5523, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+42, 'cm^3/(mol*s)'), + n = -10.34, + Ea = (5913, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (6.4e+38, 'cm^3/(mol*s)'), + n = -8.77, + Ea = (5859, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.6e+32, 'cm^3/(mol*s)'), + n = -6.58, + Ea = (5046, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.2e+26, 'cm^3/(mol*s)'), + n = -4.46, + Ea = (3940, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> HOCH2CH2OO""", +) + +entry( + index = 339, + label = "CH2CH2OH + O2 <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.6e+22, 'cm^3/(mol*s)'), + n = -3.95, + Ea = (1210, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.4e+24, 'cm^3/(mol*s)'), + n = -4.31, + Ea = (2664, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.4e+24, 'cm^3/(mol*s)'), + n = -4.36, + Ea = (4396, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(3e+25, 'cm^3/(mol*s)'), n=-4.5, Ea=(6763, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (1.2e+29, 'cm^3/(mol*s)'), + n = -5.44, + Ea = (11323, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OH + O2 <=> CH2O + CH2O + OH""", +) + +entry( + index = 340, + label = "CH3CH2O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.3e+10, 's^-1'), n=0.93, Ea=(17098, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.7e+25, 'cm^3/(mol*s)'), + n = 0.93, + Ea = (16532, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.426, + T3 = (0.3, 'K'), + T1 = (2278, 'K'), + T2 = (100000, 'K'), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O <=> CH3 + CH2O""", +) + +entry( + index = 341, + label = "CH3CHO + H <=> CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (7090, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH3CH2O""", +) + +entry( + index = 342, + label = "CH3CH2O + H <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius( + A = (2.6e+18, 'cm^3/(mol*s)'), + n = -1.05, + Ea = (5128, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius(A=(3e+11, 'cm^6/(mol^2*s)'), n=0.893, Ea=(17, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH2OH + CH3""", +) + +entry( + index = 343, + label = "CH3CH2O + H <=> CH3CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.5e+09, 'cm^3/(mol*s)'), n=1.15, Ea=(673, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + H <=> CH3CHO + H2""", +) + +entry( + index = 344, + label = "CH3CH2O + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + OH <=> CH3CHO + H2O""", +) + +entry( + index = 345, + label = "CH3CH2O + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(645, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2O + O2 <=> CH3CHO + HO2""", +) + +entry( + index = 346, + label = "CH3CH2O + CO <=> C2H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+25, 'cm^3/(mol*s)'), + n = -4.93, + Ea = (9080, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2O + CO <=> C2H5 + CO2""", +) + +entry( + index = 347, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.7e+22, 's^-1'), n=-1.74, Ea=(86355, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.1e+59, 'cm^3/(mol*s)'), + n = -11.3, + Ea = (95912, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.18, + T3 = (462, 'K'), + T1 = (167730, 'K'), + T2 = (1.58e+06, 'K'), + efficiencies = {'C': 4.23, 'O=C=O': 2.86, 'CC': 4.23, 'O': 8.57, '[H][H]': 2.86, 'N#N': 1.43, '[C-]#[O+]': 2.14}, + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH3 + HCO""", +) + +entry( + index = 348, + label = "CH3CHO <=> CH2CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(4e+44, 's^-1'), n=-10.07, Ea=(87428, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.4e+44, 's^-1'), n=-10.05, Ea=(88422, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+44, 's^-1'), n=-9.77, Ea=(90905, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+45, 's^-1'), n=-9.55, Ea=(94879, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH2CO + H2""", +) + +entry( + index = 349, + label = "CH3CHO <=> CH4 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(5.1e+45, 's^-1'), n=-9.85, Ea=(89018, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+45, 's^-1'), n=-9.65, Ea=(87925, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+45, 's^-1'), n=-9.43, Ea=(89415, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.6e+45, 's^-1'), n=-9.1, Ea=(92793, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH4 + CO""", +) + +entry( + index = 350, + label = "CH3CHO <=> CH2CHOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.05, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius(A=(7.3e+45, 's^-1'), n=-10.04, Ea=(78785, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.9e+45, 's^-1'), n=-9.86, Ea=(78884, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+46, 's^-1'), n=-9.76, Ea=(81964, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+45, 's^-1'), n=-9.35, Ea=(84645, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHO <=> CH2CHOH""", +) + +entry( + index = 351, + label = "CH3CHO + H <=> CH3CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH3CO + H2""", +) + +entry( + index = 352, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + H <=> CH2CHO + H2""", +) + +entry( + index = 353, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O <=> CH3CO + OH""", +) + +entry( + index = 354, + label = "CH3CHO + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(90000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O <=> CH2CHO + OH""", +) + +entry( + index = 355, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + OH <=> CH3CO + H2O""", +) + +entry( + index = 356, + label = "CH3CHO + OH <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + OH <=> CH2CHO + H2O""", +) + +entry( + index = 357, + label = "CH3CHO + HO2 <=> CH3CO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + HO2 <=> CH3CO + H2O2""", +) + +entry( + index = 358, + label = "CH3CHO + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + HO2 <=> CH2CHO + H2O2""", +) + +entry( + index = 359, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + O2 <=> CH3CO + HO2""", +) + +entry( + index = 360, + label = "CH3CHO + O2 <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (49548, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + O2 <=> CH2CHO + HO2""", +) + +entry( + index = 361, + label = "CH3CHO + CH3 <=> CH3CO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1629, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3 <=> CH3CO + CH4""", +) + +entry( + index = 362, + label = "CH3CHO + CH3 <=> CH2CHO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=3.44, Ea=(10384, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3 <=> CH2CHO + CH4""", +) + +entry( + index = 363, + label = "CH3CHO + CH3O <=> CH3CO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(2981, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3O <=> CH3CO + CH3OH""", +) + +entry( + index = 364, + label = "CH3CHO + CH3O <=> CH2CHO + CH3OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(7100, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3O <=> CH2CHO + CH3OH""", +) + +entry( + index = 365, + label = "CH3CHO + CH3OO <=> CH3CO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3OO <=> CH3CO + CH3OOH""", +) + +entry( + index = 366, + label = "CH3CHO + CH3OO <=> CH2CHO + CH3OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3OO <=> CH2CHO + CH3OOH""", +) + +entry( + index = 367, + label = "cC2H4O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 's^-1'), n=0.2, Ea=(71780, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH2CHO + H""", +) + +entry( + index = 368, + label = "cC2H4O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 's^-1'), n=0.4, Ea=(61880, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3 + HCO""", +) + +entry( + index = 369, + label = "cC2H4O <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 's^-1'), n=0.25, Ea=(65310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3CO + H""", +) + +entry( + index = 370, + label = "cC2H4O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+12, 's^-1'), n=-0.2, Ea=(63030, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH2CO + H2""", +) + +entry( + index = 371, + label = "cC2H4O <=> CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+12, 's^-1'), n=-0.75, Ea=(46424, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> CH3CHO""", +) + +entry( + index = 372, + label = "cC2H4O <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.6e+12, 's^-1'), n=0.06, Ea=(69530, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O <=> C2H2 + H2O""", +) + +entry( + index = 373, + label = "cC2H4O + H <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(10950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> CH3CHO + H""", +) + +entry( + index = 374, + label = "cC2H4O + H <=> cC2H3O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(8310, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> cC2H3O + H2""", +) + +entry( + index = 375, + label = "cC2H4O + H <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+09, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> C2H3 + H2O""", +) + +entry( + index = 376, + label = "cC2H4O + H <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + H <=> C2H4 + OH""", +) + +entry( + index = 377, + label = "cC2H4O + O <=> cC2H3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(5250, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + O <=> cC2H3O + OH""", +) + +entry( + index = 378, + label = "cC2H4O + OH <=> cC2H3O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(3610, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + OH <=> cC2H3O + H2O""", +) + +entry( + index = 379, + label = "cC2H4O + HO2 <=> cC2H3O + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(17000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + HO2 <=> cC2H3O + H2O2""", +) + +entry( + index = 380, + label = "cC2H4O + O2 <=> cC2H3O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(61500, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + O2 <=> cC2H3O + HO2""", +) + +entry( + index = 381, + label = "cC2H4O + CH3 <=> cC2H3O + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11830, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H4O + CH3 <=> cC2H3O + CH4""", +) + +entry( + index = 382, + label = "CH2CHOH + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1500, 'cm^3/(mol*s)'), n=3.077, Ea=(7230, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + H <=> CH2CHO + H2""", +) + +entry( + index = 383, + label = "CH2CHOH + H <=> CHCHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+07, 'cm^3/(mol*s)'), + n = 2.03, + Ea = (15180, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + H <=> CHCHOH + H2""", +) + +entry( + index = 384, + label = "CH2CHOH + O <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+12, 'cm^3/(mol*s)'), n=0, Ea=(1494, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(6.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(6855, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2OH + HCO""", +) + +entry( + index = 385, + label = "CH2CHOH + O <=> CH2OH + H + CO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.711e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (26782.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.335e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (21421.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2OH + H + CO""", +) + +entry( + index = 386, + label = "CH2CHOH + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+07, 'cm^3/(mol*s)'), n=2, Ea=(4400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O <=> CH2CHO + OH""", +) + +entry( + index = 387, + label = "CH2CHOH + OH <=> CHCHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + OH <=> CHCHOH + H2O""", +) + +entry( + index = 388, + label = "CH2CHOH + OH <=> CH2CHO + H2O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2372, 'cm^3/(mol*s)'), + n = 2.82, + Ea = (-691.48, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.905e+07, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-303.17, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + OH <=> CH2CHO + H2O""", +) + +entry( + index = 389, + label = "CH2CHOH + HO2 <=> CH2CHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+12, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + HO2 <=> CH2CHO + H2O2""", +) + +entry( + index = 390, + label = "CH2CHOH + HO2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=1.67, Ea=(6810, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOH + HO2 <=> CH3CHO + HO2""", +) + +entry( + index = 391, + label = "CH2CHOH + O2 => CH2O + HCO + OH", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (39000, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.095e+17, 'cm^3/(mol*s)'), + n = -0.673, + Ea = (58927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOH + O2 => CH2O + HCO + OH""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 392, +# label = "CH2CHOH + O2 => CH2O + H + CO + OH", +# degeneracy = 1, +# reversible = False, +# kinetics = Arrhenius( +# A = (2.095e+17, 'cm^3/(mol*s)'), +# n = -0.673, +# Ea = (58927.3, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# shortDesc = u"""The chemkin file reaction is CH2CHOH + O2 => CH2O + H + CO + OH""", +#) + +entry( + index = 393, + label = "CHCHOH <=> HCCOH + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.04, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.4e+29, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+31, 's^-1'), n=-6.153, Ea=(51383, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+32, 's^-1'), n=-6.168, Ea=(52239, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+29, 's^-1'), n=-5.057, Ea=(52377, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CHCHOH <=> HCCOH + H""", +) + +entry( + index = 394, + label = "CHCHOH + H <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + H <=> CH2CHO + H""", +) + +entry( + index = 395, + label = "CHCHOH + H <=> HCCOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + H <=> HCCOH + H2""", +) + +entry( + index = 396, + label = "CHCHOH + O <=> OCHCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + O <=> OCHCHO + H""", +) + +entry( + index = 397, + label = "CHCHOH + OH <=> HCCOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + OH <=> HCCOH + H2O""", +) + +entry( + index = 398, + label = "CHCHOH + O2 <=> OCHCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-187, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> OCHCHO + OH""", +) + +entry( + index = 399, + label = "CHCHOH + O2 <=> HOCHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.848e+14, 'cm^3/(mol*s)'), + n = -0.586, + Ea = (1237.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> HOCHO + HCO""", +) + +entry( + index = 400, + label = "CHCHOH + O2 <=> HOCHO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.112e+22, 'cm^3/(mol*s)'), + n = -2.498, + Ea = (20265.6, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + O2 <=> HOCHO + H + CO""", +) + +entry( + index = 401, + label = "CHCHOH + CH2O <=> CH2CHOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.549e+11, 'cm^3/(mol*s)'), + n = 0.413, + Ea = (8163.9, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (5.117e+13, 'cm^3/(mol*s)'), + n = -0.005, + Ea = (14641.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH2O <=> CH2CHOH + HCO""", +) + +entry( + index = 402, + label = "CHCHOH + CH2O <=> CH2CHOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.232e+13, 'cm^3/(mol*s)'), + n = 0.337, + Ea = (25787.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH2O <=> CH2CHOH + H + CO""", +) + +entry( + index = 403, + label = "CHCHOH + HCO <=> CH2CHOH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + HCO <=> CH2CHOH + CO""", +) + +entry( + index = 404, + label = "CHCHOH + CH3 <=> HCCOH + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHOH + CH3 <=> HCCOH + CH4""", +) + +entry( + index = 405, + label = "cC2H3O <=> CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+31, 's^-1'), n=-6.9, Ea=(14994, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH2CHO""", +) + +entry( + index = 406, + label = "cC2H3O <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 's^-1'), n=0, Ea=(14863, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH2CO + H""", +) + +entry( + index = 407, + label = "cC2H3O <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.1e+12, 's^-1'), n=0, Ea=(14280, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is cC2H3O <=> CH3 + CO""", +) + +entry( + index = 408, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.9e+14, 's^-1'), n=-1.97, Ea=(14585, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+15, 's^-1'), n=-2, Ea=(14805, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+16, 's^-1'), n=-2.09, Ea=(15197, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+18, 's^-1'), n=-2.52, Ea=(16436, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.2e+19, 's^-1'), n=-2.55, Ea=(17263, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+20, 's^-1'), n=-2.32, Ea=(18012, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO <=> CH3 + CO""", +) + +entry( + index = 409, + label = "CH2CO + H <=> CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+08, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (2627, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH3CO""", +) + +entry( + index = 410, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.257e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH3 + HCO""", +) + +entry( + index = 411, + label = "CH3CO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.257e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH3 + H + CO""", +) + +entry( + index = 412, + label = "CH3CO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + H <=> CH2CO + H2""", +) + +entry( + index = 413, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + O <=> CH3 + CO2""", +) + +entry( + index = 414, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + O <=> CH2CO + OH""", +) + +entry( + index = 415, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + OH <=> CH2CO + H2O""", +) + +entry( + index = 416, + label = "CH3CO + O2 <=> CH3C(O)OO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+31, 'cm^3/(mol*s)'), + n = -4.769, + Ea = (2188, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.8e+34, 'cm^3/(mol*s)'), + n = -7.21, + Ea = (6060, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+31, 'cm^3/(mol*s)'), + n = -6.087, + Ea = (6541, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH3C(O)OO""", +) + +entry( + index = 417, + label = "CH3CO + O2 <=> CH2CO + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.3e+08, 'cm^3/(mol*s)'), + n = 1.986, + Ea = (228, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.6e+10, 'cm^3/(mol*s)'), + n = 0.544, + Ea = (3721, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.7e+13, 'cm^3/(mol*s)'), + n = -0.335, + Ea = (7510, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH2CO + HO2""", +) + +entry( + index = 418, + label = "CH3CO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (5.1e+22, 'cm^3/(mol*s)'), + n = -3.524, + Ea = (3255, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.9e+23, 'cm^3/(mol*s)'), + n = -3.712, + Ea = (5895, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.8e+22, 'cm^3/(mol*s)'), + n = -3.303, + Ea = (8598, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 419, + label = "CH3CO + CH3 <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3 <=> C2H6 + CO""", +) + +entry( + index = 420, + label = "CH3CO + CH3 <=> CH2CO + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3 <=> CH2CO + CH4""", +) + +entry( + index = 421, + label = "CH3CO + CH3OO <=> CH3 + CO2 + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CO + CH3OO <=> CH3 + CO2 + CH3O""", +) + +entry( + index = 422, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2.4e+25, 's^-1'), n=-4.8, Ea=(43424, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.4e+30, 's^-1'), n=-5.86, Ea=(46114, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+34, 's^-1'), n=-6.57, Ea=(49454, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+36, 's^-1'), n=-6.92, Ea=(52979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.2e+36, 's^-1'), n=-6.48, Ea=(55191, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO <=> CH2CO + H""", +) + +entry( + index = 423, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.025, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(1.2e+30, 's^-1'), n=-6.07, Ea=(41332, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.5e+31, 's^-1'), n=-6.27, Ea=(42478, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.4e+32, 's^-1'), n=-6.57, Ea=(44282, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.5e+34, 's^-1'), n=-6.87, Ea=(47191, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+35, 's^-1'), n=-6.76, Ea=(49548, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+33, 's^-1'), n=-5.97, Ea=(50448, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO <=> CH3 + CO""", +) + +entry( + index = 424, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+17, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (3120, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.137e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.5e+18, 'cm^3/(mol*s)'), + n = -1.243, + Ea = (4062, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.496e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.9e+22, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (7693, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.137e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.8e+25, 'cm^3/(mol*s)'), + n = -3.1, + Ea = (12454, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-1.676e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.5e+20, 'cm^3/(mol*s)'), + n = -1.693, + Ea = (13429, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-4.489e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3 + HCO""", +) + +entry( + index = 425, + label = "CH2CHO + H <=> CH3 + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.137e+27, 'cm^3/(mol*s)'), + n = -3.408, + Ea = (23047.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.496e+28, 'cm^3/(mol*s)'), + n = -3.716, + Ea = (23989.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.137e+32, 'cm^3/(mol*s)'), + n = -4.773, + Ea = (27620.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.676e+35, 'cm^3/(mol*s)'), + n = -5.573, + Ea = (32381.3, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.489e+30, 'cm^3/(mol*s)'), + n = -4.166, + Ea = (33356.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3 + H + CO""", +) + +entry( + index = 426, + label = "CH2CHO + H <=> CH3CO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (3.6e+13, 'cm^3/(mol*s)'), + n = 0.05139, + Ea = (4301, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (4.6e+13, 'cm^3/(mol*s)'), + n = 0.02101, + Ea = (4392, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.4e+14, 'cm^3/(mol*s)'), + n = -0.21686, + Ea = (5113, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (9.2e+17, 'cm^3/(mol*s)'), + n = -1.15762, + Ea = (8193, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.6e+22, 'cm^3/(mol*s)'), + n = -2.27331, + Ea = (13261, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.1e+19, 'cm^3/(mol*s)'), + n = -1.50969, + Ea = (15534, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + H <=> CH3CO + H""", +) + +entry( + index = 427, + label = "CH2CHO + O <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + O <=> CH2O + HCO""", +) + +entry( + index = 428, + label = "CH2CHO + O <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + O <=> CH2O + H + CO""", +) + +entry( + index = 429, + label = "CH2CHO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2CO + H2O""", +) + +entry( + index = 430, + label = "CH2CHO + OH <=> CH2OH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-5.986e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2OH + HCO""", +) + +entry( + index = 431, + label = "CH2CHO + OH <=> CH2OH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.986e+22, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + OH <=> CH2OH + H + CO""", +) + +entry( + index = 432, + label = "CH2CHO + HO2 <=> CH2O + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + HO2 <=> CH2O + HCO + OH""", +) + +entry( + index = 433, + label = "CH2CHO + O2 <=> CH2O + CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHO + O2 <=> CH2O + CO + OH""", +) + +entry( + index = 434, + label = "CH2CHO + CH2 <=> C2H4 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH2 <=> C2H4 + HCO""", +) + +entry( + index = 435, + label = "CH2CHO + CH2 <=> C2H4 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.993e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH2 <=> C2H4 + H + CO""", +) + +entry( + index = 436, + label = "CH2CHO + CH <=> C2H3 + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-5.986e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH <=> C2H3 + HCO""", +) + +entry( + index = 437, + label = "CH2CHO + CH <=> C2H3 + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.986e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (19927.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHO + CH <=> C2H3 + H + CO""", +) + +entry( + index = 438, + label = "CHCHO + H <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CHCHO + H <=> CH2CO + H""", +) + +entry( + index = 439, + label = "CHCHO + O2 <=> CO2 + H + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 0.9929, + Ea = (-269, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHO + O2 <=> CO2 + H + HCO""", +) + +entry( + index = 440, + label = "CHCHO + O2 <=> OCHCHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+06, 'cm^3/(mol*s)'), + n = 2.4202, + Ea = (1604, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CHCHO + O2 <=> OCHCHO + O""", +) + +entry( + index = 441, + label = "CH2 + CO <=> CH2CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.1e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(4510, '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 = {'O': 6, 'N#N': 1, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is CH2 + CO <=> CH2CO""", +) + +entry( + index = 442, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (2780, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> CH3 + CO""", +) + +entry( + index = 443, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(10000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + H <=> HCCO + H2""", +) + +entry( + index = 444, + label = "CH2CO + O <=> CO2 + CH2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1350, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + O <=> CO2 + CH2""", +) + +entry( + index = 445, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> CH2OH + CO""", +) + +entry( + index = 446, + label = "CH2CO + OH <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1013, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> CH3 + CO2""", +) + +entry( + index = 447, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(3000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CO + OH <=> HCCO + H2O""", +) + +entry( + index = 448, + label = "CH2CO + CH2(S) <=> 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"""The chemkin file reaction is CH2CO + CH2(S) <=> C2H4 + CO""", +) + +entry( + index = 449, + label = "HCCOH + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCOH + H <=> HCCO + H2""", +) + +entry( + index = 450, + label = "HCCOH + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+07, 'cm^3/(mol*s)'), n=2, Ea=(1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCOH + OH <=> HCCO + H2O""", +) + +entry( + index = 451, + label = "CH + CO <=> HCCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.7e+28, 'cm^6/(mol^2*s)'), + n = -3.74, + Ea = (1936, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5757, + T3 = (237, 'K'), + T1 = (1652, 'K'), + T2 = (5069, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), + shortDesc = u"""The chemkin file reaction is CH + CO <=> HCCO""", +) + +entry( + index = 452, + label = "HCCO + H <=> CH2(S) + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + H <=> CH2(S) + CO""", +) + +entry( + index = 453, + label = "HCCO + O <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + O <=> CO + CO + H""", +) + +entry( + index = 454, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(14390, 'cm^3/(mol*s)'), n=2.65, Ea=(1472, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> C2O + H2O""", +) + +entry( + index = 455, + label = "HCCO + OH <=> CH2CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.265e+06, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (11280, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CH2CO + O""", +) + +entry( + index = 456, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.032e+16, 'cm^3/(mol*s)'), + n = -0.935, + Ea = (659.4, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.694e+19, 'cm^3/(mol*s)'), + n = -1.792, + Ea = (5994.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.143e+18, 'cm^3/(mol*s)'), + n = -1.392, + Ea = (1395.1, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.49e+22, 'cm^3/(mol*s)'), + n = -2.475, + Ea = (9162.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.224e+18, 'cm^3/(mol*s)'), + n = -1.523, + Ea = (1626.7, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.261e+24, 'cm^3/(mol*s)'), + n = -2.902, + Ea = (10522.1, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> HCOH + CO""", +) + +entry( + index = 457, + label = "HCCO + OH <=> HCOH + CO", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (2.873e+12, 'cm^3/(mol*s)'), + n = 0.37, + Ea = (-24, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> HCOH + CO""", +) + +entry( + index = 458, + label = "HCCO + OH <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.187e+21, 'cm^3/(mol*s)'), + n = -2.459, + Ea = (2527.6, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1.1e+08, 'cm^3/(mol*s)'), n=0.11, Ea=(52, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CH2O + CO""", +) + +entry( + index = 459, + label = "HCCO + OH <=> OCHCO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius( + A = (2.632e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (845, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.632e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (845, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.638e+08, 'cm^3/(mol*s)'), + n = 1.41, + Ea = (849, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (2.963e+08, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (917, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.19e+08, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (1531, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> OCHCO + H""", +) + +entry( + index = 460, + label = "HCCO + OH <=> CO2 + CH2", + degeneracy = 1, + duplicate = True, + kinetics = MultiPDepArrhenius( + arrhenius = [ + PDepArrhenius( + pressures = ([0.1, 1, 10], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.698e+15, 'cm^3/(mol*s)'), + n = -1.19, + Ea = (-521, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-7.407e+17, 'cm^3/(mol*s)'), + n = -1.92, + Ea = (1686, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (7.292e+27, 'cm^3/(mol*s)'), + n = -5.023, + Ea = (2468, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.116e+21, 'cm^3/(mol*s)'), + n = -2.28, + Ea = (16960.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (5.974e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (363, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (-2.577e+19, 'cm^3/(mol*s)'), + n = -1.64, + Ea = (3539, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + PDepArrhenius( + pressures = ([0.01, 0.1, 1, 10], 'atm'), + arrhenius = [ + Arrhenius( + A = (1.018e+19, 'cm^3/(mol*s)'), + n = -2.08, + Ea = (44, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.397e+19, 'cm^3/(mol*s)'), + n = -2.12, + Ea = (88, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (7.106e+19, 'cm^3/(mol*s)'), + n = -2.3, + Ea = (824, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.789e+20, 'cm^3/(mol*s)'), + n = -2.34, + Ea = (2421, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + OH <=> CO2 + CH2""", +) + +entry( + index = 461, + label = "HCCO + O2 <=> CO2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+12, 'cm^3/(mol*s)'), + n = -0.142, + Ea = (1150, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO2 + CO + H""", +) + +entry( + index = 462, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+11, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (1020, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> CO + CO + OH""", +) + +entry( + index = 463, + label = "HCCO + O2 <=> HCO + CO + O", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(220, 'cm^3/(mol*s)'), n=2.69, Ea=(3540, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.317e+12, 'cm^3/(mol*s)'), + n = 0.217, + Ea = (23467.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> HCO + CO + O""", +) + +# RMG does not accept a reaction with more than 3 products\reactants +#entry( +# index = 464, +# label = "HCCO + O2 <=> H + CO + CO + O", +# degeneracy = 1, +# kinetics = Arrhenius( +# A = (1.317e+12, 'cm^3/(mol*s)'), +# n = 0.217, +# Ea = (23467.3, 'cal/mol'), +# T0 = (1, 'K'), +# ), +# shortDesc = u"""The chemkin file reaction is HCCO + O2 <=> H + CO + CO + O""", +#) + +entry( + index = 465, + label = "HCCO + CH2 <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + CH2 <=> C2H3 + CO""", +) + +entry( + index = 466, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + CH <=> C2H2 + CO""", +) + +entry( + index = 467, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HCCO + HCCO <=> C2H2 + CO + CO""", +) + +entry( + index = 468, + label = "C2O <=> C + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=0, Ea=(44200, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is C2O <=> C + CO""", +) + +entry( + index = 469, + label = "C2O + H <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + H <=> CH + CO""", +) + +entry( + index = 470, + label = "C2O + O <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O <=> CO + CO""", +) + +entry( + index = 471, + label = "C2O + OH <=> CO + CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + OH <=> CO + CO + H""", +) + +entry( + index = 472, + label = "C2O + O2 <=> CO + CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O2 <=> CO + CO + O""", +) + +entry( + index = 473, + label = "C2O + O2 <=> CO + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2600, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + O2 <=> CO + CO2""", +) + +entry( + index = 474, + label = "C2O + C <=> CO + C2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is C2O + C <=> CO + C2""", +) + +entry( + index = 475, + label = "CH3CH2OOH <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(6.05e+58, 's^-1'), n=-14.05, Ea=(54131, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.26e+52, 's^-1'), n=-11.91, Ea=(53378, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.38e+33, 's^-1'), n=-5.27, Ea=(48696, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH <=> CH3CH2O + OH""", +) + +entry( + index = 476, + label = "CH3CH2OOH + H <=> CH3CHOOH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.5e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CHOOH + H2""", +) + +entry( + index = 477, + label = "CH3CH2OOH + H <=> CH3CH2OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CH2OO + H2""", +) + +entry( + index = 478, + label = "CH3CH2OOH + H <=> CH3CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + H <=> CH3CH2O + H2O""", +) + +entry( + index = 479, + label = "CH3CH2OOH + O <=> CH3CHOOH + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + O <=> CH3CHOOH + OH""", +) + +entry( + index = 480, + label = "CH3CH2OOH + O <=> CH3CH2OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + O <=> CH3CH2OO + OH""", +) + +entry( + index = 481, + label = "CH3CH2OOH + OH <=> CH3CHOOH + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + OH <=> CH3CHOOH + H2O""", +) + +entry( + index = 482, + label = "CH3CH2OOH + OH <=> CH3CH2OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + OH <=> CH3CH2OO + H2O""", +) + +entry( + index = 483, + label = "CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OOH + HO2 <=> CH3CH2OO + H2O2""", +) + +entry( + index = 484, + label = "CH3CHOOH <=> CH3CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(3.5e+12, 's^-1'), n=-0.947, Ea=(979, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.5e+13, 's^-1'), n=-0.947, Ea=(980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.75e+14, 's^-1'), n=-1.012, Ea=(1068, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CHOOH <=> CH3CHO + OH""", +) + +entry( + index = 485, + label = "CH3CH2OO <=> CH2CH2OOH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.001, 0.003, 0.01, 0.03, 0.1, 0.3, 1, 3, 10, 30, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(4.29e+08, 's^-1'), n=-0.97, Ea=(22110, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.77e+07, 's^-1'), n=-0.52, Ea=(21990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(351000, 's^-1'), n=0.16, Ea=(21700, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1580, 's^-1'), n=0.99, Ea=(21290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.651, 's^-1'), n=2.17, Ea=(20650, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(430, 's^-1'), n=1.31, Ea=(21600, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.00732, 's^-1'), n=2.96, Ea=(20660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.79e-08, 's^-1'), n=4.77, Ea=(19590, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.38e-08, 's^-1'), n=4.78, Ea=(20030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.17e-08, 's^-1'), n=4.87, Ea=(20420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.27e-14, 's^-1'), n=7.09, Ea=(18990, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO <=> CH2CH2OOH""", +) + +entry( + index = 486, + label = "CH3CH2OO + H <=> CH3CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + H <=> CH3CH2O + OH""", +) + +entry( + index = 487, + label = "CH3CH2OO + O <=> CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+10, 'cm^3/(mol*s)'), n=1, Ea=(-724, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + O <=> CH3CH2O + O2""", +) + +entry( + index = 488, + label = "CH3CH2OO + OH <=> CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + OH <=> CH3CH2OH + O2""", +) + +entry( + index = 489, + label = "CH3CH2OO + HO2 <=> CH3CH2OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + HO2 <=> CH3CH2OOH + O2""", +) + +entry( + index = 490, + label = "CH3CH2OO + CO <=> CH3CH2O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CO <=> CH3CH2O + CO2""", +) + +entry( + index = 491, + label = "CH3CH2OO + CH3 <=> CH3CH2O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3 <=> CH3CH2O + CH3O""", +) + +entry( + index = 492, + label = "CH3CH2OO + CH4 <=> CH3CH2OOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH4 <=> CH3CH2OOH + CH3""", +) + +entry( + index = 493, + label = "CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3OH <=> CH3CH2OOH + CH2OH""", +) + +entry( + index = 494, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH2O <=> CH3CH2OOH + HCO""", +) + +entry( + index = 495, + label = "CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH2O <=> CH3CH2OOH + H + CO""", +) + +entry( + index = 496, + label = "CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + C2H5 <=> CH3CH2O + CH3CH2O""", +) + +entry( + index = 497, + label = "CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + C2H6 <=> CH3CH2OOH + C2H5""", +) + +entry( + index = 498, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+19, 'cm^3/(mol*s)'), + n = -2.2, + Ea = (14030, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH3CO""", +) + +entry( + index = 499, + label = "CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+11, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (14864, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CHO <=> CH3CH2OOH + CH2CHO""", +) + +entry( + index = 500, + label = "CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.9e+11, 'cm^3/(mol*s)'), + n = -0.27, + Ea = (408, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CH2OO <=> CH3CH2O + CH3CH2O + O2""", +) + +entry( + index = 501, + label = "CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+09, 'cm^3/(mol*s)'), n=0, Ea=(-850, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CH2OO + CH3CH2OO <=> CH3CHO + CH3CH2OH + O2""", +) + +entry( + index = 502, + label = "CH2CH2OOH <=> cC2H4O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01316, 0.98692, 9.86923, 98.6923, 1000], 'atm'), + arrhenius = [ + Arrhenius(A=(3.342e+27, 's^-1'), n=-6.117, Ea=(15373.9, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.361e+28, 's^-1'), n=-5.83, Ea=(17202.1, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.689e+32, 's^-1'), n=-6.633, Ea=(20310.7, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.544e+35, 's^-1'), n=-7.331, Ea=(23906.8, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.672e+10, 's^-1'), n=0.637, Ea=(15974.2, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CH2OOH <=> cC2H4O + OH""", +) + +entry( + index = 503, + label = "CH2CHOOH <=> CH2CHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([1, 10, 50, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+35, 's^-1'), n=-6.7, Ea=(47450, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.12e+28, 's^-1'), n=-4.15, Ea=(46190, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.8e+26, 's^-1'), n=-3.5, Ea=(46340, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.22e+17, 's^-1'), n=-0.42, Ea=(44622, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOOH <=> CH2CHO + OH""", +) + +entry( + index = 504, + label = "CH2CHOOH + H <=> CH2CHOO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + H <=> CH2CHOO + H2""", +) + +entry( + index = 505, + label = "CH2CHOOH + H <=> CH2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + H <=> CH2CHO + H2O""", +) + +entry( + index = 506, + label = "CH2CHOOH + O <=> CH2CHOO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + O <=> CH2CHOO + OH""", +) + +entry( + index = 507, + label = "CH2CHOOH + OH <=> CH2CHOO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + OH <=> CH2CHOO + H2O""", +) + +entry( + index = 508, + label = "CH2CHOOH + HO2 <=> CH2CHOO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOOH + HO2 <=> CH2CHOO + H2O2""", +) + +entry( + index = 509, + label = "CH2CHOO <=> CHCHO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.64e+49, 's^-1'), n=-12.13, Ea=(67420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.17e+56, 's^-1'), n=-14.81, Ea=(60700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.44e+36, 's^-1'), n=-9.92, Ea=(41220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e+40, 's^-1'), n=-9.39, Ea=(50420, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.18e+40, 's^-1'), n=-10.53, Ea=(43670, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.61e+43, 's^-1'), n=-9.99, Ea=(50290, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.79e+46, 's^-1'), n=-10.72, Ea=(51900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.33e+124, 's^-1'), n=-36.77, Ea=(70100, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.6e+49, 's^-1'), n=-11.24, Ea=(54150, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.88e+103, 's^-1'), n=-29.49, Ea=(65410, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.38e+51, 's^-1'), n=-11.64, Ea=(56980, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.96e+86, 's^-1'), n=-23.81, Ea=(62170, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2e+54, 's^-1'), n=-12.22, Ea=(61840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.51e+57, 's^-1'), n=-13.94, Ea=(55390, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.54e+195, 's^-1'), n=-52.27, Ea=(163500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.79e+34, 's^-1'), n=-6.4, Ea=(50000, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CHCHO + OH""", +) + +entry( + index = 510, + label = "CH2CHOO <=> CH2CHO + O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.7e+180, 's^-1'), n=-48.19, Ea=(169300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.47e+30, 's^-1'), n=-6.64, Ea=(41110, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.9e+38, 's^-1'), n=-8.69, Ea=(42770, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(9.65e-12, 's^-1'), n=5.96, Ea=(22890, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.57e+47, 's^-1'), n=-11.21, Ea=(47050, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.95e+22, 's^-1'), n=-3.71, Ea=(36270, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.62e+81, 's^-1'), n=-21.28, Ea=(65080, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.39e+33, 's^-1'), n=-6.62, Ea=(41280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.86e+68, 's^-1'), n=-16.83, Ea=(60680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.37e+31, 's^-1'), n=-5.96, Ea=(41260, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.02e+55, 's^-1'), n=-12.69, Ea=(55840, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.13e+29, 's^-1'), n=-5.1, Ea=(40710, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.11e+53, 's^-1'), n=-11.79, Ea=(56690, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.66e+27, 's^-1'), n=-4.5, Ea=(40530, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.3e+48, 's^-1'), n=-10.31, Ea=(56090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.99e+25, 's^-1'), n=-3.85, Ea=(40120, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2CHO + O""", +) + +entry( + index = 511, + label = "CH2CHOO <=> OCHCHO + H", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.41e+80, 's^-1'), n=-22.2, Ea=(51750, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e+28, 's^-1'), n=-6.01, Ea=(28740, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.31e+65, 's^-1'), n=-17.01, Ea=(48090, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+25, 's^-1'), n=-4.8, Ea=(28940, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.98e+51, 's^-1'), n=-12.62, Ea=(43000, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.91e+20, 's^-1'), n=-3.29, Ea=(27550, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.48e+44, 's^-1'), n=-10.12, Ea=(40790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.58e+19, 's^-1'), n=-2.82, Ea=(27620, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.26e+59, 's^-1'), n=-14.33, Ea=(51390, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.93e+22, 's^-1'), n=-3.54, Ea=(29980, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.93e+26, 's^-1'), n=-4.67, Ea=(34320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.51e+29, 's^-1'), n=-5.75, Ea=(34490, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.06e+33, 's^-1'), n=-6.38, Ea=(39520, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(7.14e+61, 's^-1'), n=-16.16, Ea=(43280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.3e+32, 's^-1'), n=-5.92, Ea=(40660, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.14e+19, 's^-1'), n=-2.56, Ea=(29670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> OCHCHO + H""", +) + +entry( + index = 512, + label = "CH2CHOO <=> CH2CO + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.15e+47, 's^-1'), n=-12.28, Ea=(75330, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(231, 's^-1'), n=-0.73, Ea=(25710, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.43e+09, 's^-1'), n=-2.06, Ea=(33720, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.83e-23, 's^-1'), n=7.84, Ea=(20190, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(60600, 's^-1'), n=0.17, Ea=(34220, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+63, 's^-1'), n=-20.44, Ea=(43420, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.51e+19, 's^-1'), n=-3.61, Ea=(43060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.18e+27, 's^-1'), n=-7.76, Ea=(37230, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.13e+33, 's^-1'), n=-7.39, Ea=(51610, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.32e-05, 's^-1'), n=3.47, Ea=(31560, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.44e+36, 's^-1'), n=-7.99, Ea=(54680, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(0.106, 's^-1'), n=2.64, Ea=(34160, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.19e+37, 's^-1'), n=-7.8, Ea=(56460, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(562, 's^-1'), n=1.7, Ea=(36450, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.08e+35, 's^-1'), n=-7.21, Ea=(57550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.11e+07, 's^-1'), n=0.52, Ea=(38670, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2CO + OH""", +) + +entry( + index = 513, + label = "CH2CHOO <=> CH2O + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.66e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.27e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(9.03e+66, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.08e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.82e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.45e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.64e+33, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.06e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.29e+171, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.35e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.03e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.18e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.85e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.07e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.7e+29, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(468, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2O + HCO""", +) + +entry( + index = 514, + label = "CH2CHOO <=> CH2O + H + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.88e+174, 's^-1'), n=-55.52, Ea=(60320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.29e+35, 's^-1'), n=-7.97, Ea=(31280, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.11e+67, 's^-1'), n=-17.25, Ea=(48120, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.85e+26, 's^-1'), n=-4.96, Ea=(28780, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.26e+43, 's^-1'), n=-9.87, Ea=(37960, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.37e+20, 's^-1'), n=-3.08, Ea=(26630, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.02e+34, 's^-1'), n=-6.88, Ea=(34370, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.46e+130, 's^-1'), n=-39.38, Ea=(54700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.7e+172, 's^-1'), n=-43.53, Ea=(191900, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.49e+34, 's^-1'), n=-6.87, Ea=(35700, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2.4e+32, 's^-1'), n=-6.06, Ea=(35500, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.09e+175, 's^-1'), n=-53.78, Ea=(68500, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.32e+34, 's^-1'), n=-6.57, Ea=(38510, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.49e+185, 's^-1'), n=-54.22, Ea=(88990, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.33e+30, 's^-1'), n=-5.19, Ea=(36800, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1090, 's^-1'), n=1.81, Ea=(18100, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CH2O + H + CO""", +) + +entry( + index = 515, + label = "CH2CHOO <=> CO + CH3O", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.2e+33, 's^-1'), n=-7.92, Ea=(31320, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.31e+129, 's^-1'), n=-41.86, Ea=(45850, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.26e+98, 's^-1'), n=-27.09, Ea=(64060, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.42e+28, 's^-1'), n=-5.99, Ea=(30540, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.8e+33, 's^-1'), n=-7.27, Ea=(33760, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.69e-50, 's^-1'), n=16.63, Ea=(-3900, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.83e+33, 's^-1'), n=-7.2, Ea=(35100, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.19e-39, 's^-1'), n=13.61, Ea=(-1317, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.28e+79, 's^-1'), n=-19.61, Ea=(74870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.8e+86, 's^-1'), n=-23.08, Ea=(61010, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.07e+32, 's^-1'), n=-6.62, Ea=(37210, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1270, 's^-1'), n=1.44, Ea=(18660, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(6.86e+44, 's^-1'), n=-10.04, Ea=(47030, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.97e+17, 's^-1'), n=-2.23, Ea=(28590, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(-10700, 's^-1'), n=1.33, Ea=(15620, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.16e-07, 's^-1'), n=4.81, Ea=(12010, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CO + CH3O""", +) + +entry( + index = 516, + label = "CH2CHOO <=> CO2 + CH3", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 0.316, 1, 3.16, 10, 31.6, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.09e+33, 's^-1'), n=-7.95, Ea=(31290, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.2e+122, 's^-1'), n=-39.75, Ea=(43640, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.21e+118, 's^-1'), n=-33.13, Ea=(73790, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.96e+29, 's^-1'), n=-6.29, Ea=(30920, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.56e+32, 's^-1'), n=-7.21, Ea=(33550, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e-66, 's^-1'), n=21.37, Ea=(-11110, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.27e+33, 's^-1'), n=-7.22, Ea=(34990, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.76e-47, 's^-1'), n=15.85, Ea=(-5283, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.49e-79, 's^-1'), n=25.01, Ea=(-21020, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.82e+32, 's^-1'), n=-6.8, Ea=(35690, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(8.16e+32, 's^-1'), n=-6.76, Ea=(37270, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.62, 's^-1'), n=2.1, Ea=(17170, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(7.01e+37, 's^-1'), n=-8.06, Ea=(42200, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.49e+14, 's^-1'), n=-1.58, Ea=(26470, 'cal/mol'), T0=(1, 'K')), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(-2510, 's^-1'), n=1.41, Ea=(14420, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.05e-09, 's^-1'), n=5.14, Ea=(10480, 'cal/mol'), T0=(1, 'K')), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO <=> CO2 + CH3""", +) + +entry( + index = 517, + label = "CH2CHOO + H <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + H <=> CH2CHO + OH""", +) + +entry( + index = 518, + label = "CH2CHOO + O <=> CH2CHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(-145, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + O <=> CH2CHO + O2""", +) + +entry( + index = 519, + label = "CH2CHOO + OH <=> CH2CHOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + OH <=> CH2CHOH + O2""", +) + +entry( + index = 520, + label = "CH2CHOO + OH <=> CH2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + OH <=> CH2CHO + HO2""", +) + +entry( + index = 521, + label = "CH2CHOO + HO2 <=> CH2CHOOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + HO2 <=> CH2CHOOH + O2""", +) + +entry( + index = 522, + label = "CH2CHOO + CO <=> CH2CHO + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (160000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (17940, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CO <=> CH2CHO + CO2""", +) + +entry( + index = 523, + label = "CH2CHOO + CH3 <=> CH2CHO + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1411, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH3 <=> CH2CHO + CH3O""", +) + +entry( + index = 524, + label = "CH2CHOO + CH4 <=> CH2CHOOH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH4 <=> CH2CHOOH + CH3""", +) + +entry( + index = 525, + label = "CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(19400, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH3OH <=> CH2CHOOH + CH2OH""", +) + +entry( + index = 526, + label = "CH2CHOO + CH2O <=> CH2CHOOH + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH2O <=> CH2CHOOH + HCO""", +) + +entry( + index = 527, + label = "CH2CHOO + CH2O <=> CH2CHOOH + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.454e+14, 'cm^3/(mol*s)'), + n = 0.027, + Ea = (30133.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2CHOO + CH2O <=> CH2CHOOH + H + CO""", +) + +entry( + index = 528, + label = "CH2CHOO + C2H6 <=> CH2CHOOH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6, 'cm^3/(mol*s)'), n=3.76, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH2CHOO + C2H6 <=> CH2CHOOH + C2H5""", +) + +entry( + index = 529, + label = "OCHCHO <=> CH2O + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(4.2e+53, 's^-1'), n=-12.5, Ea=(70845, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.1e+54, 's^-1'), n=-12.6, Ea=(73012, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+55, 's^-1'), n=-12.6, Ea=(73877, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.5e+55, 's^-1'), n=-12.6, Ea=(75869, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8e+55, 's^-1'), n=-12.6, Ea=(76713, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+56, 's^-1'), n=-12.2, Ea=(77643, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.5e+56, 's^-1'), n=-12.6, Ea=(79964, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> CH2O + CO""", +) + +entry( + index = 530, + label = "OCHCHO <=> HCOH + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(8.4e+52, 's^-1'), n=-12.6, Ea=(72393, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.3e+54, 's^-1'), n=-12.9, Ea=(75113, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(4.4e+55, 's^-1'), n=-13, Ea=(76257, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13.2, Ea=(78851, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.6e+57, 's^-1'), n=-13.2, Ea=(79754, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1e+57, 's^-1'), n=-12.9, Ea=(81161, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.7e+59, 's^-1'), n=-13.3, Ea=(83539, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> HCOH + CO""", +) + +entry( + index = 531, + label = "OCHCHO <=> CO + CO + H2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(6e+51, 's^-1'), n=-12.1, Ea=(71854, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+54, 's^-1'), n=-12.5, Ea=(74751, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.8e+55, 's^-1'), n=-12.7, Ea=(76137, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.3e+57, 's^-1'), n=-13, Ea=(78972, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6.1e+57, 's^-1'), n=-13.1, Ea=(80147, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+57, 's^-1'), n=-12.9, Ea=(81871, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.4e+59, 's^-1'), n=-13.3, Ea=(84294, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> CO + CO + H2""", +) + +entry( + index = 532, + label = "OCHCHO <=> HCO + HCO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.009869, 0.04935, 0.09869, 0.4935, 0.9869, 4.935, 9.869], 'atm'), + arrhenius = [ + Arrhenius(A=(1e+42, 's^-1'), n=-9.7, Ea=(73534, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(6e+48, 's^-1'), n=-11.1, Ea=(77462, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.7e+51, 's^-1'), n=-11.6, Ea=(79111, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.3e+55, 's^-1'), n=-12.5, Ea=(82774, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.9e+57, 's^-1'), n=-12.8, Ea=(84321, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+59, 's^-1'), n=-13.1, Ea=(87258, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3e+60, 's^-1'), n=-13.3, Ea=(88993, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO <=> HCO + HCO""", +) + +entry( + index = 533, + label = "OCHCHO + H <=> CH2O + HCO", + degeneracy = 1, + duplicate = True, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(5.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4300, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-3.232e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + H <=> CH2O + HCO""", +) + +entry( + index = 534, + label = "OCHCHO + H <=> CH2O + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.232e+23, 'cm^3/(mol*s)'), + n = -2.473, + Ea = (24227.3, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + H <=> CH2O + H + CO""", +) + +entry( + index = 535, + label = "OCHCHO + O <=> OCHCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (2760, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + O <=> OCHCO + OH""", +) + +entry( + index = 536, + label = "OCHCHO + OH <=> OCHCO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+06, 'cm^3/(mol*s)'), n=2, Ea=(-1630, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + OH <=> OCHCO + H2O""", +) + +entry( + index = 537, + label = "OCHCHO + HO2 <=> HOCHO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00033, 'cm^3/(mol*s)'), + n = 3.995, + Ea = (300, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is OCHCHO + HO2 <=> HOCHO + CO + OH""", +) + +entry( + index = 538, + label = "OCHCHO + HO2 <=> OCHCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + HO2 <=> OCHCO + H2O2""", +) + +entry( + index = 539, + label = "OCHCHO + O2 <=> OCHCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(36461, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHCHO + O2 <=> OCHCO + HO2""", +) + +entry( + index = 540, + label = "OCHCO <=> HCO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+12, 's^-1'), n=0, Ea=(8610, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-7.988e+21, 's^-1'), + n = -2.359, + Ea = (27419.6, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(3.8e+13, 's^-1'), n=0, Ea=(8665, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.275e+23, 's^-1'), + n = -2.473, + Ea = (28592.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(4.1e+14, 's^-1'), n=0, Ea=(8765, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-2.454e+24, 's^-1'), + n = -2.473, + Ea = (28692.3, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + MultiArrhenius( + arrhenius = [ + Arrhenius(A=(1.1e+14, 's^-1'), n=0.133, Ea=(10140, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (-1.391e+24, 's^-1'), + n = -2.419, + Ea = (30990.9, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO <=> HCO + CO""", +) + +entry( + index = 541, + label = "OCHCO <=> H + CO + CO", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(7.988e+21, 's^-1'), n=-2.359, Ea=(27419.6, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.275e+23, 's^-1'), n=-2.473, Ea=(28592.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.454e+24, 's^-1'), n=-2.473, Ea=(28692.3, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.391e+24, 's^-1'), n=-2.419, Ea=(30990.9, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO <=> H + CO + CO""", +) + +entry( + index = 542, + label = "OCHCO + O2 <=> CO + CO2 + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.01, 0.1, 1], 'atm'), + arrhenius = [ + Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(1540, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.1e+14, 'cm^3/(mol*s)'), n=0, Ea=(1300, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.3e+14, 'cm^3/(mol*s)'), n=0, Ea=(2075, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is OCHCO + O2 <=> CO + CO2 + OH""", +) + +entry( + index = 543, + label = "CH2O + OH <=> HOCH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+06, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (4282, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is CH2O + OH <=> HOCH2O""", +) + +entry( + index = 544, + label = "HOCH2O <=> HOCHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(14900, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2O <=> HOCHO + H""", +) + +entry( + index = 545, + label = "HOCHO <=> CO + H2O", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(7.5e+14, 's^-1'), n=0, Ea=(68710, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(4.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(52980, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCHO <=> CO + H2O""", +) + +entry( + index = 546, + label = "HOCHO <=> CO2 + H2", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(4.5e+13, 's^-1'), n=0, Ea=(68240, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.7e+15, 'cm^3/(mol*s)'), n=0, Ea=(51110, 'cal/mol'), T0=(1, 'K')), + efficiencies = {}, + ), + shortDesc = u"""The chemkin file reaction is HOCHO <=> CO2 + H2""", +) + +entry( + index = 547, + label = "HOCHO + H <=> HOCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(230, 'cm^3/(mol*s)'), n=3.272, Ea=(4858, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + H <=> HOCO + H2""", +) + +entry( + index = 548, + label = "HOCHO + H <=> OCHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (420000, 'cm^3/(mol*s)'), + n = 2.255, + Ea = (14091, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + H <=> OCHO + H2""", +) + +entry( + index = 549, + label = "HOCHO + O <=> HOCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(51, 'cm^3/(mol*s)'), n=3.422, Ea=(4216, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + O <=> HOCO + OH""", +) + +entry( + index = 550, + label = "HOCHO + O <=> OCHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.103, + Ea = (9880, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + O <=> OCHO + OH""", +) + +entry( + index = 551, + label = "HOCHO + OH <=> HOCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e-06, 'cm^3/(mol*s)'), + n = 5.57, + Ea = (-2365, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + OH <=> HOCO + H2O""", +) + +entry( + index = 552, + label = "HOCHO + OH <=> OCHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e-05, 'cm^3/(mol*s)'), + n = 4.91, + Ea = (-5067, 'cal/mol'), + T0 = (1, 'K'), + ), + shortDesc = u"""The chemkin file reaction is HOCHO + OH <=> OCHO + H2O""", +) + +entry( + index = 553, + label = "HOCHO + HO2 <=> HOCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.47, 'cm^3/(mol*s)'), n=3.975, Ea=(16787, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + HO2 <=> HOCO + H2O2""", +) + +entry( + index = 554, + label = "HOCHO + HO2 <=> OCHO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(39, 'cm^3/(mol*s)'), n=3.08, Ea=(25206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + HO2 <=> OCHO + H2O2""", +) + +entry( + index = 555, + label = "HOCO + HO2 <=> HOCHO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCO + HO2 <=> HOCHO + O2""", +) + +entry( + index = 556, + label = "HOCHO + O2 <=> OCHO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(63000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCHO + O2 <=> OCHO + HO2""", +) + +entry( + index = 557, + label = "OCHO <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+10, 's^-1'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHO <=> CO2 + H""", +) + +entry( + index = 558, + label = "OCHO + O2 <=> CO2 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is OCHO + O2 <=> CO2 + HO2""", +) + +entry( + index = 559, + label = "CH3C(O)OOH <=> CH3C(O)O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+14, 's^-1'), n=0, Ea=(40142, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH <=> CH3C(O)O + OH""", +) + +entry( + index = 560, + label = "CH3C(O)OOH + H <=> CH3C(O)OO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + H <=> CH3C(O)OO + H2""", +) + +entry( + index = 561, + label = "CH3C(O)OOH + O <=> CH3C(O)OO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + O <=> CH3C(O)OO + OH""", +) + +entry( + index = 562, + label = "CH3C(O)OOH + OH <=> CH3C(O)OO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + OH <=> CH3C(O)OO + H2O""", +) + +entry( + index = 563, + label = "CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OOH + HO2 <=> CH3C(O)OO + H2O2""", +) + +entry( + index = 564, + label = "CH3C(O)OO + H <=> CH3C(O)O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + H <=> CH3C(O)O + OH""", +) + +entry( + index = 565, + label = "CH3C(O)OO + O <=> CH3 + CO2 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + O <=> CH3 + CO2 + O2""", +) + +entry( + index = 566, + label = "CH3C(O)OO + O <=> CH3O + CO + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + O <=> CH3O + CO + O2""", +) + +entry( + index = 567, + label = "CH3C(O)OO + OH <=> CH3C(O)O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+11, 'cm^3/(mol*s)'), n=0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + OH <=> CH3C(O)O + HO2""", +) + +entry( + index = 568, + label = "CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + HO2 <=> CH3C(O)O + OH + O2""", +) + +entry( + index = 569, + label = "CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + HO2 <=> CH3C(O)OOH + O2""", +) + +entry( + index = 570, + label = "CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-1000, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)OO + CH3OO <=> CH3C(O)O + CH3O + O2""", +) + +entry( + index = 571, + label = "CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3C(O)OO <=> CH3CO + CH3C(O)OOH""", +) + +entry( + index = 572, + label = "CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3CHO + CH3C(O)OO <=> CH2CHO + CH3C(O)OOH""", +) + +entry( + index = 573, + label = "CH3C(O)O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+11, 's^-1'), n=0.29, Ea=(4579, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is CH3C(O)O <=> CH3 + CO2""", +) + +entry( + index = 574, + label = "HOCH2CH2OO <=> CH2O + CH2O + OH", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(5.6e+13, 's^-1'), n=-1.9, Ea=(14338, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.2e+14, 's^-1'), n=-1.92, Ea=(14870, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2e+15, 's^-1'), n=-2.03, Ea=(15913, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5e+16, 's^-1'), n=-2.26, Ea=(17552, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(3.8e+18, 's^-1'), n=-2.6, Ea=(19972, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO <=> CH2O + CH2O + OH""", +) + +entry( + index = 575, + label = "HOCH2CH2OO <=> CH2CHOH + HO2", + degeneracy = 1, + kinetics = PDepArrhenius( + pressures = ([0.013, 0.1, 1, 10, 100], 'atm'), + arrhenius = [ + Arrhenius(A=(2e+09, 's^-1'), n=-1.01, Ea=(13160, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(2.1e+09, 's^-1'), n=-0.81, Ea=(13598, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(1.4e+10, 's^-1'), n=-0.78, Ea=(14836, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(8.5e+11, 's^-1'), n=-1.01, Ea=(17045, 'cal/mol'), T0=(1, 'K')), + Arrhenius(A=(5.8e+14, 's^-1'), n=-1.51, Ea=(20561, 'cal/mol'), T0=(1, 'K')), + ], + ), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO <=> CH2CHOH + HO2""", +) + +entry( + index = 576, + label = "HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1490, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + HO2 => CH2OOH + CH2OH + O2""", +) + +entry( + index = 577, + label = "HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + CH2O => CH2OOH + CH2OH + HCO""", +) + +entry( + index = 578, + label = "HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(17200, 'cal/mol'), T0=(1, 'K')), + shortDesc = u"""The chemkin file reaction is HOCH2CH2OO + C2H4 => CH2O + CH2OH + CH3CHO""", +) + diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py index 9bf4105eef..1df5b5f7f9 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Gimenez_et_al/reactions.py @@ -6,7 +6,7 @@ longDesc = u""" Jorge Gimenez Lopeza, Christian Lund Rasmussena, Maria U. Alzuetab, Yide Gaoc, Paul Marshall, Peter Glarborg Experimental and kinetic modeling study of C2H4 oxidation at high pressure -Proceedings of the Combustion Institute Volume 32, Issue 1, 2009, Pages 367–375 +Proceedings of the Combustion Institute Volume 32, Issue 1, 2009, Pages 367-375 """ entry( index = 1, diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py index 5365807309..2ea6c41213 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Lucassen_et_al/reactions.py @@ -4,9 +4,9 @@ name = "Nitrogen_Glarborg_Lucassen_et_al" shortDesc = u"" longDesc = u""" -Arnas Lucassen, Kuiwen Zhang, Julia Warkentin, Kai Moshammer, Peter Glarborg, Paul Marshall, Katharina Kohse-Höinghaus +Arnas Lucassen, Kuiwen Zhang, Julia Warkentin, Kai Moshammer, Peter Glarborg, Paul Marshall, Katharina Kohse-Hoinghaus Fuel-nitrogen conversion in the combustion of small amines using dimethylamine and ethylamine as biomass-related model fuels -Combustion and Flame 159 (2012) 2254–2279 +Combustion and Flame 159 (2012) 2254-2279 """ entry( index = 1, diff --git a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py index 0af29805fb..2c4466d79d 100644 --- a/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py +++ b/input/kinetics/libraries/Nitrogen_Glarborg_Zhang_et_al/reactions.py @@ -6,7 +6,7 @@ longDesc = u""" Kuiwen Zhang, Lidong Zhang, Mingfeng Xie, Lili Ye, Feng Zhang, Peter Glarborg, Fei Qi An experimental and kinetic modeling study of premixed nitroethane flames at low pressure -Proceedings of the Combustion Institute 34 (2013) 617–624 +Proceedings of the Combustion Institute 34 (2013) 617-624 """ entry( index = 1, diff --git a/input/kinetics/libraries/naphthalene_H/reactions.py b/input/kinetics/libraries/naphthalene_H/reactions.py index dafad9cfb1..c08f6af0ab 100644 --- a/input/kinetics/libraries/naphthalene_H/reactions.py +++ b/input/kinetics/libraries/naphthalene_H/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/kinetics/libraries/vinylCPD_H/reactions.py b/input/kinetics/libraries/vinylCPD_H/reactions.py index 5b7335af45..14ccdf87a8 100644 --- a/input/kinetics/libraries/vinylCPD_H/reactions.py +++ b/input/kinetics/libraries/vinylCPD_H/reactions.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index eb4ba8f783..496c67b6fc 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -44546,10 +44546,322 @@ """, ) +entry( + index = 1919, + label = "CJ2_singlet", + group = +""" +1 * C u0 p1 +""", + thermo = u'CsJ2_singlet-CsH', + shortDesc = u"""Branch for singlet carbenes""", + longDesc = +u""" + +""", +) + +entry( + index = 1920, + label = "CsJ2_singlet-HH", + group = +""" +1 * Cs u0 p1 {2,S} {3,S} +2 H u0 {1,S} +3 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.069, 8.313, 8.631, 8.994, 9.768, 10.497, 11.825],'cal/(mol*K)'), + H298 = (102.462,'kcal/mol'), + S298 = (45.144,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + + +entry( + index = 1921, + label = "CsJ2_singlet-OsH", + group = +""" +1 * Cs u0 p1 {2,S} {3,S} +2 Os u0 {1,S} +3 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.075, 5.312, 6.211, 6.926, 8.355, 9.557, 10.212],'cal/(mol*K)'), + H298 = (65.592,'kcal/mol'), + S298 = (23.749,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1922, + label = "CdJ2_singlet-(Cdd-Od)", + group = +""" +1 Cdd u0 {2,D} {3,D} +2 * Cd u0 p1 {1,D} +3 Od u0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.135, 11.201, 11.749, 12.051, 12.813, 13.581, 14.122],'cal/(mol*K)'), + H298 = (110.367,'kcal/mol'), + S298 = (53.61,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1923, + label = "CsJ2_singlet-CH", + group = +""" +1 C u0 {2,S} +2 * Cs u0 p1 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = u'CsJ2_singlet-CsH', + shortDesc = u"""Branch for singlet carbenes single-bonded to one carbon and one hydrogen""", + longDesc = +u""" + +""", +) + +entry( + index = 1924, + label = "CsJ2_singlet-CsH", + group = +""" +1 Cs u0 {2,S} +2 * Cs u0 p1 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.255, 5.932, 6.136, 6.192, 6.77, 7.73, 8.134],'cal/(mol*K)'), + H298 = (97.669,'kcal/mol'), + S298 = (29.684,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1925, + label = "CsJ2_singlet-CtH", + group = +""" +1 Ct u0 {2,S} +2 * Cs u0 p1 {1,S} {3,S} +3 H u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.675, 6.472, 6.776, 6.9, 7.469, 8.156, 7.58],'cal/(mol*K)'), + H298 = (88.247,'kcal/mol'), + S298 = (28.407,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1926, + label = "CdJ2_singlet-Cd", + group = +""" +1 C u0 {2,D} +2 * Cd u0 p1 {1,D} +""", + thermo = u'CdJ2_singlet-Cds', + shortDesc = u"""Branch for singlet carbenes double-bonded to one carbon""", + longDesc = +u""" + +""", +) + +entry( + index = 1927, + label = "CdJ2_singlet-Cds", + group = +""" +1 Cd u0 {2,D} +2 * Cd u0 p1 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([5.372, 5.272, 4.916, 4.506, 4.219, 4.263, 3.97],'cal/(mol*K)'), + H298 = (92.157,'kcal/mol'), + S298 = (26.864,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1928, + label = "CdJ2_singlet-(Cdd-Cds)", + group = +""" +1 Cdd u0 {2,D} {3,D) +2 * Cd u0 p1 {1,D} +3 C u0 {1,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([3.406, 3.333, 3.175, 3.019, 3.156, 3.468, 3.593],'cal/(mol*K)'), + H298 = (91.676,'kcal/mol'), + S298 = (26.434,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + +entry( + index = 1929, + label = "CsJ2_singlet-(Cds-Cds-Cds-C)C", + group = +""" +1 C u0 {2,D} +2 Cd u0 {1,D} {6,S} +3 C u0 {4,S} +4 * Cs u0 p1 {3,S} {5,S} +5 Cd u0 {6,D} {4,S} +6 Cd u0 {2,S} {5,D} +""", + thermo = u'CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring', + shortDesc = u"""Branch for singlet carbenes delocalized over two conjugated carbon double bonds""", + longDesc = +u""" + +""", +) + +entry( + index = 1930, + label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring", + group = +""" +1 Cd u0 {2,D} +2 Cd u0 {1,D} {6,S} {3,S} +3 Cs u0 {4,S} {2,S} +4 * Cs u0 p1 {3,S} {5,S} +5 Cd u0 {6,D} {4,S} +6 Cd u0 {2,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.025, 5.12, 5.268, 4.917, 4.799, 5.731, 5.087],'cal/(mol*K)'), + H298 = (82.041,'kcal/mol'), + S298 = (10.325,'cal/(mol*K)'), + ), + shortDesc=u"""Fitted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + +entry( + index = 1931, + label = "CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring", + group = +""" +1 Cd u0 {2,D} {3,S} +2 Cd u0 {1,D} {6,S} +3 Cs u0 {4,S} {1,S} +4 * Cs u0 p1 {3,S} {5,S} +5 Cd u0 {6,D} {4,S} +6 Cd u0 {2,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([4.322, 5.406, 5.554, 5.182, 5.008, 5.927, 5.232],'cal/(mol*K)'), + H298 = (80.263,'kcal/mol'), + S298 = (12.963,'cal/(mol*K)'), + ), + shortDesc=u"""Fitted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + tree( """ L1: R L2: C + L3: CJ2_singlet + L4: CsJ2_singlet-HH + L4: CsJ2_singlet-OsH + L4: CdJ2_singlet-(Cdd-Od) + L4: CsJ2_singlet-CH + L5: CsJ2_singlet-CsH + L5: CsJ2_singlet-CtH + L4: CdJ2_singlet-Cd + L5: CdJ2_singlet-Cds + L5: CdJ2_singlet-(Cdd-Cds) + L4: CsJ2_singlet-(Cds-Cds-Cds-C)C + L5: CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_5_ring + L5: CsJ2_singlet-(Cds-Cds-Cds-Cds)Cs_6_ring L3: Cbf L4: Cbf-CbCbCbf L4: Cbf-CbCbfCbf diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index 268c9af8b3..c297b36aa8 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -2491,6 +2491,46 @@ """, ) +entry( + index = 65, + label = "s2_3_5_diene", + group = "OR{s2_3_5_diene_0_2}", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "s2_3_5_diene_0_2", + group= + """ + 1 * R!H u0 {2,S} {3,S} {5,S} + 2 R!H u0 {1,S} {3,S} {4,D} + 3 R!H u0 {1,S} {2,S} + 4 R!H u0 {2,D} {6,S} + 5 R!H u0 {1,S} {6,D} + 6 R!H u0 {4,S} {5,D} + """, + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-7.289, -6.524, -6.162, -6.421, -5.93, -4.094, -3.76], 'cal/(mol*K)'), + H298=(68.847, 'kcal/mol'), + S298=(65.182, 'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations for "Intermediate B" of: + +Miller, J. A.; Klippenstein, S. J., The Recombination of Propargyl Radicals and Other Reactions on a C6H6 Potential. +J. Phys. Chem. A 2003, 107, 7783-7799. +""", +) + entry( index = 0, label = "s2_3_6", @@ -8477,6 +8517,43 @@ """, ) +entry( + index = 0, + label = "s2_4_4_diene", + group = "OR{s2_4_4_diene_1_m}", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "s2_4_4_diene_1_m", + group = +""" +1 R!H u0 {2,D} {4,S} {6,S} +2 R!H u0 {1,D} {3,S} {5,S} +3 * R!H u0 {2,S} {4,S} +4 R!H u0 {1,S} {3,S} +5 R!H u0 {2,S} {6,D} +6 R!H u0 {1,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-5.911294694, -6.76788695, -7.426491396, -7.70704517, -6.76857218, -4.65110325, -4.246702677],'cal/(mol*K)'), + H298 = (134.9052041,'kcal/mol'), + S298 = (69.47292352,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +Fitted to M06 calculations +""", +) + tree( """ L1: PolycyclicRing @@ -8598,6 +8675,8 @@ L4: s2_3_5_ene_1 L4: s2_3_5_ene_side L3: s2_3_5_ane + L3: s2_3_5_diene + L4: s2_3_5_diene_0_2 L2: s2_3_6 L3: s2_3_6_ane L3: s2_3_6_ene @@ -8617,6 +8696,8 @@ L3: s2_4_4_ene L4: s2_4_4_ene_1 L4: s2_4_4_ene_m + L3: s2_4_4_diene + L4: s2_4_4_diene_1_m L2: s2_4_5 L3: s2_4_5_ane L3: s2_4_5_ene diff --git a/input/thermo/groups/radical.py b/input/thermo/groups/radical.py index 79f726c38b..26c0331123 100644 --- a/input/thermo/groups/radical.py +++ b/input/thermo/groups/radical.py @@ -7898,6 +7898,32 @@ """, ) +entry( + index = 137, + label = "OsCsJ2H_triplet", + group = +""" +1 * Cs u2 {2,S} {3,S} +2 H u0 {1,S} +3 O u0 p2 {1,S} {4,S} +4 H u0 {3,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.444, -1.111, -1.988, -2.889, -4.529, -5.915, -8.422], 'cal/(mol*K)'), + H298=(205.773, 'kcal/mol'), + S298=(-2.011, 'cal/(mol*K)'), + ), + shortDesc = u"""Fittted to DFT_QCI_thermo library""", + longDesc = +u""" +Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + +Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. +J. Phys. Chem. A 2012, 116, 9033-9057. +""", +) + entry( index = 124, label = "CdJ2_triplet", @@ -7921,14 +7947,65 @@ 1 * Cd u2 {2,D} 2 C u0 {1,D} """, - thermo = u'CCdJ2_singlet', + thermo=u'CdCdJ2_triplet', shortDesc = u"""""", longDesc = u""" -Is this pointing toward the singlet a good idea? -nyee + """, ) +entry( + index = 138, + label = "CdCdJ2_triplet", + group = +""" +1 * Cd u2 {2,D} +2 Cd u0 {1,D} {3,S} {4,S} +3 H u0 {2,S} +4 H u0 {2,S} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-0.904, -2.152, -3.433, -4.583, -6.214, -7.197, -9.27], 'cal/(mol*K)'), + H298=(237.632, 'kcal/mol'), + S298=(1.79, 'cal/(mol*K)'), + ), + shortDesc=u"""Fittted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + +entry( + index = 139, + label = "(CO)CdJ2_triplet", + group = +""" +1 * Cd u2 {2,D} +2 Cdd u0 {1,D} {3,D} +3 O u0 p2 {2,D} +""", + thermo=ThermoData( + Tdata=([300, 400, 500, 600, 800, 1000, 1500], 'K'), + Cpdata=([-1.763, -2.732, -3.654, -4.473, -5.712, -6.563, -8.315], 'cal/(mol*K)'), + H298=(206.595, 'kcal/mol'), + S298=(-1.634, 'cal/(mol*K)'), + ), + shortDesc=u"""Fittted to DFT_QCI_thermo library""", + longDesc= + u""" + Fitted to RQCISD(T)/cc-PV(infinity)(Q)Z calculations of: + + Goldsmith, C. F.; Magoon, G. R.; Green, W. H., Database of Small Molecule Thermochemistry for Combustion. + J. Phys. Chem. A 2012, 116, 9033-9057. + """, +) + entry( index = 262, label = "CdJ2-Sd_triplet", @@ -8101,37 +8178,7 @@ entry( index = 3000, label = "RJ2_singlet", - group = "OR{CJ2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, CO}", - thermo = u'CJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3001, - label = "CJ2_singlet", - group = -""" -1 * C u0 p1 -""", - thermo = u'CH2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3006, - label = "CsJ2_singlet", - group = -""" -1 * Cs u0 p1 -""", + group = "OR{CH2_singlet, Oa_singlet, SiJ2_singlet, SJ2_singlet, CO, CdJ2-Sd_singlet}", thermo = u'CH2_singlet', shortDesc = u"""""", longDesc = @@ -8162,152 +8209,6 @@ """, ) -entry( - index = 3006, - label = "CsJ2_P_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 C u0 {1,S} -3 H u0 {1,S} -""", - thermo = u'CsCsJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3007, - label = "CsCsJ2_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} -3 H u0 {1,S} -""", - thermo = u'CCJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 116, - label = "CCJ2_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 H u0 {1,S} -4 H u0 {2,S} -5 H u0 {2,S} -6 H u0 {2,S} -""", - thermo = u'CCJ2_t', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 119, - label = "PhCH_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cb u0 {1,S} -3 H u0 {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 = (205.8,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""BDE from NGUYEN et al.""", - longDesc = -u""" - -""", -) - -entry( - index = 122, - label = "AllylJ2_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 Cd u0 {1,S} -3 H u0 {1,S} -""", - thermo = u'AllylJ2_triplet', - shortDesc = u"""""", - longDesc = -u""" -This is pointing towards the triplet, which is probably not that similar -nyee -""", -) - -entry( - index = 3005, - label = "CsJ2_S_singlet", - group = -""" -1 * Cs u0 p1 {2,S} {3,S} -2 C u0 {1,S} -3 C u0 {1,S} -""", - thermo = u'CH2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 3008, - label = "CdJ2_singlet", - group = -""" -1 * [Cd,CO] u0 p1 -""", - thermo = u'CCdJ2_singlet', - shortDesc = u"""""", - longDesc = -u""" - -""", -) - -entry( - index = 127, - label = "CCdJ2_singlet", - group = -""" -1 * Cd u0 p1 {2,D} -2 C u0 {1,D} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), - H298 = (190.7,'kcal/mol'), - S298 = (0,'cal/(mol*K)'), - ), - shortDesc = u"""BDE from ERWIN et al.""", - longDesc = -u""" - -""", -) - entry( index = 128, label = "CO", @@ -8377,7 +8278,7 @@ """ 1 * Si u0 p1 """, - thermo = u'CJ2_singlet', + thermo = u'CH2_singlet', shortDesc = u"""""", longDesc = u""" @@ -8777,6 +8678,7 @@ L5: SJ-Ss-Ss L2: RJ2_triplet L3: CJ2_triplet + L4: OsCsJ2H_triplet L4: CsJ2_triplet L5: CH2_triplet L5: CsJ2_P_triplet @@ -8787,6 +8689,8 @@ L5: CsJ2_S_triplet L4: CdJ2_triplet L5: CCdJ2_triplet + L6: CdCdJ2_triplet + L6: (CO)CdJ2_triplet L4: CdJ2-Sd_triplet L3: NJ2_triplet L4: N3sJ2 @@ -8797,19 +8701,9 @@ L3: SiJ2_triplet L3: SJ2_triplet L2: RJ2_singlet - L3: CJ2_singlet - L4: CsJ2_singlet - L5: CH2_singlet - L5: CsJ2_P_singlet - L6: CsCsJ2_singlet - L7: CCJ2_singlet - L6: PhCH_singlet - L6: AllylJ2_singlet - L5: CsJ2_S_singlet - L4: CdJ2_singlet - L5: CCdJ2_singlet - L4: CO - L4: CdJ2-Sd_singlet + L3: CH2_singlet + L3: CO + L3: CdJ2-Sd_singlet L3: Oa_singlet L3: SiJ2_singlet L3: SJ2_singlet diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index d05077fc66..7856bd19de 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -1840,14 +1840,14 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.1,-3.4,-3.4,-3.2,-3,-2.6,-2.6],'cal/(mol*K)'), - H298 = (14.73,'kcal/mol'), - S298 = (34.1,'cal/(mol*K)'), + Cpdata = ([-3.376, -3.662, -3.634, -3.412, -3.209, -2.823, -2.737],'cal/(mol*K)'), + H298 = (9.06,'kcal/mol'), + S298 = (33.947,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""CBS-QB3""", longDesc = u""" - +Fit to CBS-QB3 calculations of fulvene thermo in vinylCPD_H and Fulvene_H libraries """, ) @@ -3794,6 +3794,31 @@ """, ) +entry( + index = 171, + label = "34methylenecyclobutene", + group = +""" +1 * Cd u0 {2,S} {4,S} {5,D} +2 Cd u0 {1,S} {3,D} +3 Cd u0 {2,D} {4,S} +4 Cd u0 {1,S} {3,S} {6,D} +5 Cd u0 {1,D} +6 Cd u0 {4,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.441, 0.307, -0.336, -1.197, -1.921, -1.513, -3.264],'cal/(mol*K)'), + H298 = (33.076,'kcal/mol'), + S298 = (38.6947,'cal/(mol*K)'), + ), + shortDesc = u"""CBS-QB3""", + longDesc = +u""" + +""", +) + tree( """ L1: Ring @@ -3830,6 +3855,7 @@ L3: cyclobutadiene L3: Cyclobutadiene2 L3: Cyclobutadiene3 + L3: 34methylenecyclobutene L3: Oxetane L3: Oxetene L3: Beta-Propiolactone @@ -3850,7 +3876,6 @@ L3: Cyclopentane L3: Cyclopentene L3: Cyclopentadiene - L3: Cyclopentatriene L3: Tetrahydrofuran L3: 2,3-Dihydrofuran L3: 1,3-Dioxolane @@ -3880,6 +3905,7 @@ L3: 3-Methylenecyclopentene L3: 4-Methylenecyclopentene L3: 12methylenecyclopentane + L3: Cyclopentatriene L2: SixMember L3: sixnosidedouble L4: Cyclohexane diff --git a/input/thermo/libraries/BurkeH2O2.py b/input/thermo/libraries/BurkeH2O2.py index 6424feb747..b877013851 100644 --- a/input/thermo/libraries/BurkeH2O2.py +++ b/input/thermo/libraries/BurkeH2O2.py @@ -7,7 +7,7 @@ Comprehensive H2/O2 kinetic model for high-pressure combustion M.P. Burke, M. Chaos, Y. Ju, F.L. Dryer, S.J. Klippenstein International Journal of Chemical Kinetics -Volume 44, Issue 7, pages 444–474, July 2012 +Volume 44, Issue 7, pages 444-474, July 2012 DOI: 10.1002/kin.20603 """ diff --git a/input/thermo/libraries/C10H11.py b/input/thermo/libraries/C10H11.py index e212c26bc7..9ce1c7a41c 100644 --- a/input/thermo/libraries/C10H11.py +++ b/input/thermo/libraries/C10H11.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/C3.py b/input/thermo/libraries/C3.py index e8715a0edb..46798c7c4b 100644 --- a/input/thermo/libraries/C3.py +++ b/input/thermo/libraries/C3.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/FFCM1(-).py b/input/thermo/libraries/FFCM1(-).py index 77b255a925..6bcef69f4a 100644 --- a/input/thermo/libraries/FFCM1(-).py +++ b/input/thermo/libraries/FFCM1(-).py @@ -1335,14 +1335,13 @@ label = "CH2OCH2", molecule = """ -multiplicity 3 -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 O u0 p2 c0 {1,S} {5,S} -5 C u1 p0 c0 {4,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} +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 = [ diff --git a/input/thermo/libraries/Fulvene_H.py b/input/thermo/libraries/Fulvene_H.py index 1a991d0580..fcaa911b9d 100644 --- a/input/thermo/libraries/Fulvene_H.py +++ b/input/thermo/libraries/Fulvene_H.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/Klippenstein_Glarborg2016.py b/input/thermo/libraries/Klippenstein_Glarborg2016.py new file mode 100644 index 0000000000..74f6b5182c --- /dev/null +++ b/input/thermo/libraries/Klippenstein_Glarborg2016.py @@ -0,0 +1,2657 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Klippenstein_Glarborg2016" +shortDesc = u"High pressure oxydation of methane" +longDesc = u""" +Methane oxidation at high pressures and intermediate temperatures + +Validated against: +- flow-reactor at 700–900 K and 100 bar for fuel-air equivalence ratios 0.06 - 19.7, all highly diluted in nitrogen +- RCM at pressures of 15–80 bar and temperatures of 800–1250 K under stoichiometric and fuel-lean (0.5) conditions +- shock tube (1100–1700 K, 7–456 bar) +- flame speeds (1–10 bar) + +High-pressure oxydation of methane +Hamid Hashemi, Jakob M. Christensen, Sander Gersen, Howard Levinsky, Stephen J. Klippenstein, Peter Glarborg +Combustion and Flame 172, 2016, 349-364 +http://dx.doi.org/10.1016/j.combustflame.2016.07.016 +""" + +entry( + index = 1, + 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"""DOROFEEVA e T 8/03""", + longDesc = +u""" +DOROFEEVA e T 8/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7722-84-1 +H2O2 Hydrogen Peroxide SIGMA=2 IAIBIC=2.976026 E-117 Ir=0.071093 NU=3599, +1388,875,3611,1266 X11=90.9 x12=11 x13=11 x15=167.6 x16=3 x22=10 x23=7 +x25=11.5 x26=4 x33=10 x35=11.1 x36=2 x55=90.2 x56=3 x66=3 ALFAA1=0.234 +ALFAA2=-0.104 ALFAA3=-0.034 ALFAA5=0.234 ALFAA6=-0.174 ALFAB1=0.003 +ALFAB2=0.004 ALFAB3=.007 ALFAB5=.003 ALFAB6=.003 ALFAC1=-.001 ALFAC2=.004 +ALFAC3=.013 ALFAC5=-.001 ALFAC6=.007 HF298= -135.88+/-0.2 kJ HF0=-129.9 kJ +REF=Dorofeeva et al JPCRD 32 (2003),879 {HF298=-135.77+/-0.07 kJ REF=ATcT A; +HF298=-135.44+/-0.07 kJ REF=ATcT B} Max Lst Sq Error CP @ 6000 K 0.29% +Calculated directly from Original tables. +OO +""", +) + +entry( + index = 2, + 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"""HYDROXYL RADI IU3/03""", + longDesc = +u""" +HYDROXYL RADI IU3/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +3352-57-6 +OH HYDROXYL RADICAL T0=0 STATWT=2 WE=3738 WEXE=-84.88 WEYE=0.54 B0=18.550 +T0=139.7 STATWT=2 T0=32403 STATWT=2 WE=3184.3 WEXE=97.845 BE=17.355 REF=Poly- +nomials were calculated directly from Gurvich's Tables wich are direct summation, +HF298=37.3+/-0.3 kJ HF0=37.1+/-0.3 kJ REF=Ruscic et al JPC 106,(2002),2727. +Ruscic et al JPCRD 2005 {HF298=37.5+/-0.03 kJ REF=ATcT B} Max Lst Sq Error +Cp @ 1200 K 0.28%. +[OH] +""", +) + +entry( + index = 3, + 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"""REF ELEMENT tpis78""", + longDesc = +u""" +REF ELEMENT tpis78 +1333-74-0 +H2 Calc from Gurvic's table HF298= 0.0 REF=Gurvich 78 Max Lst Sq Error Cp +@ 400 & 1300 K 0.33%. +[H][H] +""", +) + +entry( + index = 4, + 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""" +[H] +""", +) + +entry( + index = 5, + 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"""L 1/90""", + longDesc = +u""" +L 1/90 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +17778-80-2 +O HF298=249.175+/-0.1 KJ REF=C.E. Moore "Selected Tables of Atomic Spectra" +NSRDS-NBS Sec 7 1976 p. A8 I {HF298=249.229+/-0.002 kJ REF=ATcT B}. +[O] +""", +) + +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"""L 5/89""", + longDesc = +u""" +L 5/89 +7732-18-5 +H2O REF=Wooley J. RES. NBS 92 (1987), 35. HF298=-241.826+/-0.04 KJ based on +HF298(L) from Cox, Wagman & Medvedev CODATA KEY VAL. for THERMO, Hemisphere 1989 +p.21 and heat of vap. from Haar, Gallagher & Kell NBS/NRC Tables, Hemisphere +1984. {HF298=-241.822+/-0.03 kJ REF=ATcT A}.. +O +""", +) + +entry( + index = 7, + 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"""T 1/09""", + longDesc = +u""" +T 1/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +3170-83-0 +HO2 RADICAL GROUND STATE STATWT=2 A0=20.356 B0=1.118 C0=1.056 NU=3436.2, +1391.75,1097.63 EXCITED STATE T0=7029.684 A0=20.486 B0=1.021 C0=0.968 +NU=3268.5,1285,929.068 STATWT=2 REF=JACOX JPCRD 17, (1988) P.269 HF298=12.296 ++/-0.25 REF=ATcT A {HF298=12.27+/-0.16 kJ REF=ATcT B; HF298=12.55 kJ +REF=Hills & Howard J. CHEM. PHYS 81,(1984),4458; HF298=-12.41 +/-0.58 kJ +REF=Karton, Parthiban, Martin JPC A 2009} Max lst Sq Error Cp @ 700 K 0.27%. +[O]O +""", +) + +entry( + index = 8, + 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"""REF ELEMENT TPIS89""", + longDesc = +u""" +REF ELEMENT TPIS89 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7782-44-7 +O2 CALCULATED FROM ORIGINAL VALUES HF298=0 KJ REF=Gurvich 1989. Corrected by +B.McBride NASA TP-2002-211556 Max Lst Sq Error Cp @ 1200 K 0.31%. +[O][O] +""", +) + +entry( + index = 9, + 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"""REF ELEMENT g 5/97""", + longDesc = +u""" +REF ELEMENT g 5/97 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7440-37-1 +Ar HF298=0. REF=C.E. Moore "Atomic Energy Levels" NSRDS-NBS 35 (1971) p.211 +Max Lst Sq Error 0.%. +[Ar] +""", +) + +entry( + index = 10, + 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"""REF ELEMENT G 8/02""", + longDesc = +u""" +REF ELEMENT G 8/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7727-37-9 +N2 REFERENCE ELEMENT HF=0. from TSIV Tables Max Lst Sq Error Cp @ 6000 K 0.29%. +N#N +""", +) + +entry( + index = 11, + 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"""REF ELEMENT g 5/97""", + longDesc = +u""" +REF ELEMENT g 5/97 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7440-59-7 +He HF298=0.0 KJ Atomic Energy levels Moore NSRDS-NBS 35 1971 Max Lst Sq +Error Cp 0.0%. +[He] +""", +) + +entry( + index = 12, + 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"""RUS 79""", + longDesc = +u""" +RUS 79 +74-82-8 +CH4 METHANE STATWT=1. SIGMA=12. IA=IB=IC=0.52410356 NU=2916.7,1533.295(2), +3019.491(3),1310.756(3) X11=-26 X12=-3 X13=-75 X14=-4 X22=-.4,X23=-9 X24=-20 +X33=-17 X34=-17 X44=-11 ALFA1=.01 ALFA2=-.09 ALFA3=.04 ALFA4=.07 D0=1.10864E-4 +HF298=-74.6+/-0.3 KJ HF0=66.63 kJ REF=TSIV 91 {HF298=-74.554+/-0.60 kJ REF=ATcT +C} MAX LST SQ ERROR CP @ 1300 K 0.54%. +CH4 ANHARMONIC g 8/99C 1.H 4. 0. 0.G 200.000 6000.000 1000.000, 1 +1.65326226E+00 1.00263099E-02-3.31661238E-06 5.36483138E-10-3.14696758E-14 2 +-1.00095936E+04 9.90506283E+00 5.14911468E+00-1.36622009E-02 4.91453921E-05 3 +-4.84246767E-08 1.66603441E-11-1.02465983E+04-4.63848842E+00-8.97226656E+03 4 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +630-08-0 +CO CARBON-MONOXIDE CALCULATED FROM TSIV TABLE. REF=TSIV 79 HF298=-110.53+/- +0.17 kJ {HF298=-110.53+/-0.026 REF=ATcT C} Max Lst Sq Error Cp @ 1300 K 0.12%.. +[C-]#[O+] +""", +) + +entry( + index = 13, + 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"""L 7/88""", + longDesc = +u""" +L 7/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +124-38-9 +CO2 CARBON-DIOXIDE SIGMA=2 B0=0.39027 NU=1333.5,667(2),2351 X11=-3.014 +X12=-5.058 X12=-19.048 X22=1.521 X23=-12.616 X33=-12.597 G22=-1.422 +Y111=.0184 Y112=-.0667 Y113=-.0944 Y122=-.0657 Y123=.0880 Y133=.0268 +Y222=.0105 Y223=-.0168 Y233=.0320 Y333=.0115 W0=51.834 ALPHA1=.00115 +ALPHA2=-.000715 ALPHA3=.00311 D000=.129E-6 T0=30000 STATWT=3; T0=33000 +STATWT=6 T0=36000 STATWT=3; T0=45000 STATWT=2; REF=Gurvich Vol 2 1991 p.27 +HF298=-393.51 KJ {HF298=-393.472+/-0.014 kJ REF=ATcT A} Max Lst Sq Error Cp +@ 1400 K 0.4%. +O=C=O +""", +) + +entry( + index = 14, + 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=[5.14826,-0.0137002,4.93749e-05,-4.91952e-08,1.70097e-11,-10245.3,-4.63323], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.91179,0.00960268,-3.38388e-06,5.38797e-10,-3.19307e-14,-10099.2,8.48242], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""RRHO g 8/99""", + longDesc = +u""" +RRHO g 8/99 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-82-8 +CH4 METHANE Same as the Anharmonic but calculated Using the RRHO method rather +than the NRRAO2. Max Lst Sq Error Cp @ 6000. K 0.62%.. +C +""", +) + +entry( + index = 15, + 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"""IU0702""", + longDesc = +u""" +IU0702 +DHf(0K) = 102.62 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +2229-07-4 +CH3 METHYL-RAD STATWT=1. SIGMA=6. IA=IB=.2923 IC=.5846 NU=3004,606.4,3161(2), +1396(2) HF298=146.7 +/-0.3 KJ HF0=150.0+/-0.3 kJ REF= Ruscic et al JPCRD 2003. +{HF298=146.5+/-0.08 kJ REF=ATcT C} Max Lst Sq Error Cp @ 6000 K 0.44%. +METHYL RADICAL IU0702C 1.H 3. 0. 0.G 200.000 6000.000 B 15.03452 1. +[CH3] +""", +) + +entry( + index = 16, + 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"""Methyl alc T06/02""", + longDesc = +u""" +Methyl alc T06/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +67-56-1 +CH4O METHANOL (CH3OH) STATWT=1. SIGMA=1. IA=.6578 IB=3.4004 IC=3.5306 +Brot=28.182 ROSYM=3 V3=373.21 V6=-0.521 cm-1 NU=3681,3000,2844,1477,1455, +1345,1060,1033,2960,1477,1165 HF298=-201. KJ REF=CHEN WILHOIT & ZWOLINSKI +JPCRD 6,(1977),105 {HF298=-200.70+/-0.17 kJ REF=ATcT C} MAX LST SQ ERROR Cp +@ 1300 K 0.82%.. +CO +""", +) + +entry( + index = 17, + label = "C", + molecule = +""" +multiplicity 3 +1 C u2 p1 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.49975,5.02139e-07,1.93093e-09,-4.94633e-12,2.74089e-15,85485.8,3.66241], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49891,2.41252e-06,-1.88942e-09,6.24309e-13,-7.45464e-17,85486.2,3.6671], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +7440-44-0 +C Amorphous Carbon, Acetylene black, Lamp black HF298=716.68+/-0.45 kJ +REF=C.E. Moore "Selected Tables of Atomic Spectra" NSRDS-NBS Sec 3 (1970) +p A6 I. {HF298=716.87+/-0.06 kJ REF=ATcT B; HF0=711.53 kJ ATcT rev value as +quoted by Karton Tarnopolsky and Martin Mol Phys 2009} +C L 7/88C 1 0 0 0G 200.000 6000.000 1000.000, 1 +0.26055830E+01-0.19593434E-03 0.10673722E-06-0.16423940E-10 0.81870580E-15 2 +0.85411742E+05 0.41923868E+01 0.25542395E+01-0.32153772E-03 0.73379223E-06 3 +-0.73223487E-09 0.26652144E-12 0.85442681E+05 0.45313085E+01 0.86195097E+05 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +[C] +""", +) + +entry( + index = 18, + label = "CH", + molecule = +""" +multiplicity 2 +1 C u1 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47159,0.000404745,-1.89388e-06,3.3321e-09,-1.51271e-12,70701.8,2.14542], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.66195,0.00170245,-6.83824e-07,1.3098e-10,-9.71843e-15,70958.9,6.52673], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""DHf(0K) = 170.13 [kcal/mol], taken from SJK v0.9.""", + longDesc = +u""" +DHf(0K) = 170.13 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +3315-37-5 +CH METHYLIDYNE RADICAL CALCULATED FROM Gurvich's Tables IB=01973 We=2732.46 +HF298=595.8+/-0.6 kJ HF0=592.5+/-0.6 kJ REF= Ruscic et al JPCRD 2005 +{HF298=596.17+/-0.12 kJ REF-ATcT A} +CH IU3/03 C 1.H 1. 0. 0.G 200.000 6000.000 1000.000, 1 +0.25209369E+01 0.17653639E-02-0.46147660E-06 0.59289675E-10-0.33474501E-14 2 +0.70946769E+05 0.74051829E+01 0.34897583E+01 0.32432160E-03-0.16899751E-05 3 +0.31628420E-08-0.14061803E-11 0.70612646E+05 0.20842841E+01 0.71658188E+05 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +[CH] +""", +) + +entry( + index = 19, + 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"""Ethynyl Rad T 5/10""", + longDesc = +u""" +Ethynyl Rad T 5/10 + +12070-15-4 +C2 triplet T0=716.2 SIGMA=2 STATWT=3 Be=1.6324 We=1641.35 WeXe=11.67 +ALPHAE=0.01661 De=6.44E-6 REF=Hubert & Herzberg Webbook and Gurvich 91 +HF0=827.26+/-8. kJ REF=Karton Tarnopolsky Martin Mol Phys 107,(2009),977 +Max Lst Sq Error Cp @ 1300 K 0.30% +C2 triplet T05/09C 2. 0. 0. 0.G 200.000 6000.000 B 24.02140 1 +3.43350371E+00 1.07185010E-03-3.97897382E-07 6.67457391E-11-4.10152154E-15 2 +1.00178987E+05 4.10588356E+00 3.76163273E+00-2.72143299E-03 8.69879462E-06 3 +-8.19304667E-09 2.62415296E-12 1.00254566E+05 3.18038623E+00 1.01317039E+05 4 +2122-48-7 +C2H ETHYNYL RADICAL SIGMA=1 STATWT=2 B0=1.457 NU=3328,372(2),1841 T0=4000 +STATWT=4 B0=1.457 NU=3460,560(2),1850 REF=Kiefer, Sidhu, Kern, Xie,Chen, +Harding 1992 HF298=568.056+/-0.3 kJ REF=ATcT A {HF298=567.9+/-0.2 kJ +REF=ATcT C 2011; HF298=568.522+/-4 kJ REF= NIST Webbook 1999. HF298=567.4+/-1.5 +kJ REF=Szalay Tajti & Stanton Mol Phys 103,(2005),xxx} MAX LST SQ ERROR Cp @ +400 K 0.34 % .. +[C]#C +""", +) + +entry( + index = 20, + 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"""g 1/00""", + longDesc = +u""" +g 1/00 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-85-1 +C2H4 ETHYLENE STATWT=1. SIGMA=4. A0=4.86596 B0=1.001329 C0=0.828424 +NU=3021,1625,1344,1026,3083,1222,949,940,3105,826,2989,1444 REF=CHAO & +ZWOLINSKY, JPCRD 4,(1975),251 HF298=52.5 kJ HF0=61.025 kJ REF=TRC 4/1988 +{HF298=52.55 +/-0.14 kJ REF=ATcT C} MAX LST SQ ERROR Cp 20K 0.80 .. +C=C +""", +) + +entry( + index = 21, + 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=[4.24186,-0.00356905,4.82667e-05,-5.85401e-08,2.25805e-11,12969,4.44704], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.32196,0.0123931,-4.39681e-06,7.0352e-10,-4.18435e-14,12175.9,0.171104], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""ethyl radic IU1/07""", + longDesc = +u""" +ethyl radic IU1/07 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2025-56-1 +C2H5 ETHYL RAD. STATWT=2 SIGMA=1 IA=0.2917 IB=3.6874 IC=3.9786 IR=0.1812 +ROSYM=6. V6=16.6 cm-1 NU=3128.7,3037,2987,2920,2842,1440(2),1425,1366,1175, +1138,958,780,528.1 HF298=119.7+/-0.7 kJ REF=Ruscic IUPAC Task Group +{HF298=119.9+/-0.4 kJ REF=ATcT C 2011; HF298=28.36 Kcal. REF= Chen, Rauk & +Tschuikow-Roux (1990)} Max Lst Sq Error Cp & 6000 K 0.58%. +C[CH2] +""", +) + +entry( + index = 22, + 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"""g 8/88""", + longDesc = +u""" +g 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-84-0 +C2H6 ETHANE STATWT=1. SIGMA=6. IA=1.0481 IB=IC=4.22486 Ir=.26203 ROSYM=3 +V0=2.96 kcal NU=2954,1388,995,2896,1379,2969(2),1468(2),1190(2),2985(2), +1469(2),822(2) HF298=-83.863 kJ REF=CHAO WILHOIT & ZWOLINSKI JPCRD 2,(1973), +427 {HF298=-83.77 +/-0.16 kJ REF=ATcT C} MAX LST SQ ERROR Cp @ 6000K 0.63%.. +CC +""", +) + +entry( + index = 23, + 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"""METHOXY RA IU1/03""", + longDesc = +u""" +METHOXY RA IU1/03 +2143-68-2 +CH3O METHOXY RADICAL SYMNO=3. A0=5.2 B0=C0=0.93 T0 STATWT=3 NU=2840,1417, +1047,2774(2),1465,1210,914,653 T0=61.97 STATWT=1 Specific calculations perfo- +rmed and the polynomials were calculated from tabular values obtained. +HF298=21.0+/-2.1 kJ HF0=28.4 +/-2.1 kJ REF=Ruscic et al IUPAC Group JPCRD +2003 {HF298=21.85+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ 200 K 0.93%.. +C[O] +""", +) + +entry( + index = 24, + 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"""RADICAL IU2/03""", + longDesc = +u""" +RADICAL IU2/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2597-43-5 +H3CO HYDROXYMETHYLENE RAD (CH2OH) STATWT=2. SIGMA=1. IA=.4274 IB=2.789 +IC=3.2164 NU=3650,3169,3071,1459,1334,1176,1048,420,234 HF298=-17.0+/-0.7 +kJ. HF0=-10.7+/-0.7 Polynomials calculated from original Tables of Johnson & +Hudgens JPC 100 (1996),19874 extrapolated to 6000 K REF=Ruscic et al JPCRD +2003 IUPAC Group {HF298=-16.1+/-0.4 kJ REF=ATcT C} Max Lst Sq Error Cp @ +200 & 6000 K 0.38%. +[CH2]O +""", +) + +entry( + index = 25, + 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=[4.19195,-0.00230793,8.0509e-06,-6.60123e-09,1.95638e-12,50484.3,-0.754589], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.28556,0.00460255,-1.97412e-06,4.09548e-10,-3.34695e-14,50922.4,8.67684], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""DHf(0K) = 93.49 [kcal/mol], taken from SJK v0.9.""", + longDesc = +u""" +DHf(0K) = 93.49 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +2465-56-7 +CH2 METHYLENE RADICAL SINGLET SIGMA=2 STATWT=1 T0=0 IA=0.1391 IB=0.2498 +IC=0.3960 NU=2806,1353,2865. T0(b 1B1)=8350. NU=3000,570,3000 A0=73.8 +B0=8.59 C0=7.2 HF298=428.8+/-1.6 kJ HF0=428.3+/-1.6 kJ REF=Ruscic et al +JPCRD IUPAC Task Group 2003. {HF298=429.04+/-0.14 kJ REF=ATcT A} Max Lst Sq +Error Cp @ 1300 K 0.40% +CH2(S) SINGLET IU6/03C 1.H 2. 0. 0.G 200.000 6000.000 1000.000, 1 +3.13501686E+00 2.89593926E-03-8.16668090E-07 1.13572697E-10-6.36262835E-15 2 +5.05040504E+04 4.06030621E+00 4.19331325E+00-2.33105184E-03 8.15676451E-06 3 +-6.62985981E-09 1.93233199E-12 5.03662246E+04-7.46734310E-01 5.15727280E+04 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +[CH2] +""", +) + +entry( + index = 26, + 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"""Vinyl Radi ATcT/A""", + longDesc = +u""" +Vinyl Radi ATcT/A +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2669-89-8 +C2H3 VINYL-RAD STATWT=2. SIGMA=1. A0=7.49 B0=1.07 C0=0.93 Nu=3265,3190, +3115,1670,1445,1185,920,825,785 REF=Ervin JACS 112 (1990),5750} HF298=296.58 ++/-0.92 kJ HF0=300.867 kJ REF=ATcT A {HF298=297.272+/-0.5 kJ REF=ATcT C; +HF298=299.74+/-5 kJ REF=Ervin JACS 112,(1990),5750; also Kromkin Chimicheskaya +Fizika 22,(2002),30; HF298=295.4+/-1.7 kJ REF=Russell & Gutman JPC 93,(1989), +5184 also Kaiser & Wallington JPC 100,(1996),4111 also Parthiban & Martin JCP +114,(2001),6014; HF298=299.6+/-3 kJ REF=Tsang Energetics of Organic Free Rad +1996; HF298=297.1+/-4.2 REF=De Moore et al JPL 97-4 1997} Max Lst Sq Error +Cp @ 400 K 0.54%.. +[CH]=C +""", +) + +entry( + index = 27, + 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"""Formaldehyde T 5/11""", + longDesc = +u""" +Formaldehyde T 5/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +50-00-0 +CH2O FORMALDEHYDE SIGMA=2 A0=9.40546 B0=1.295407 C0=1.134216 NU=2782.4,1746.1, +1500.1,1167.2,2843.2,1249.1 HF298=-109.164+/-0.1 kJ REF=ATcT C 2011. +{HF298=-108.58 kJ REF=Gurvich 89; HF298=-112.5+/-8. kJ REF=Burcat G3B3} Max +Lst Sq Error Cp @ 1300 K 0.61%. +HCHO Formaldehyde T 5/11H 2.C 1.O 1. 0.G 200.000 6000.000 B 30.02598 1. +C=O +""", +) + +entry( + index = 28, + 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"""g 1/91""", + longDesc = +u""" +g 1/91 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +74-86-2 +C2H2 ACETYLENE SIGMA=2 B0=1.1766 NU=3372.83,1973.8,3283.83,612.88(2),730.29(2) +X11=-18.57,X12=-13.09 X13=-102.39 X14=-16.54 X15=-10.85 X22=-7.92 X23=-2.83 +X24=-12.70 X25=-1.38 X33=-30.95 X34=-8.22 X35=-8.68 X44=3.3 X45=-5.24 X55=-2.27 +G44=-1.36 G55=3.45 ALPHA1=6.83E-3 ALPHA2=6.3E-3 ALPHA3=5.6E-3 ALPHA4=-1.3E-3 +ALPHA5=-2.2E-3 D0=1.598E-6 T0=25000(3),35000(6),42198(1),50000(3),54116(1) +REF=TSIV HF298=228.2+/-0.8 kJ HF0=228.769 {HF298=228.32+/-0.15 kJ REF=ATcT C} +Max Lst Sq Error Cp @ 6000 K 0.24% +C2H2,acetylene g 1/91C 2.H 2. 0. 0.G 200.000 6000.000 A 26.03728 1. +C#C +""", +) + +entry( + index = 29, + 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"""T 5/03""", + longDesc = +u""" +T 5/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2597-44-6 +CHO SIGMA=1 STATWT=2 A0=24.562 B0=1.498 C0=1.403 NU=2435,1878,1087 REF=Marenich +& Boggs JPC 107 (2003),2343-2350 Direct summation using CCSD(T) method. Calc. +from their tables HF298=42.3+/-2.0 kJ HF0=41.9 kJ {HF298=41.83+/-0.1 kJ +REF=ATcT C; HF298=38.8+/-3.3 kJ G4 REF=Marochkin & Dorofeeva Comp Theor Chem +991,(2012},182} Max Lst Sq Error Cp @ 1500 K 0.63%. +CHO T 5/03C 1.H 1.O 1. 0.G 200.000 6000.000 A 29.01804 1. +[CH]=O +""", +) + +entry( + index = 30, + 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=[3.8328,0.000224446,4.68033e-06,-6.04743e-09,2.59009e-12,45920.8,1.40666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16229,0.00281798,-7.56235e-07,5.05446e-11,5.65236e-15,46099.1,4.77656], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""DHf(0K) = 141.76 [kcal/mol], taken from SJK v0.9.""", + longDesc = +u""" +DHf(0K) = 141.76 [kcal/mol], taken from SJK v0.9. +Q(T) from B3LYP/6-311++G(d,p) by CFG on 06Sep2013 +2465-56-7 +CH2 METHYLENE RAD TRIPLET This is for applications where triplet methylene is +not equilibrated with single methylene. Only HF0 is identical to the one given +for the equilibrium Singlet and Triplet. HF298 is o,oo5 kJ lower than given for +the equilibrium HF1000=1.1 kJ lower and HF3000 is 6.8 kJ lower than the +equilibrium STATWT=3 SIGMA=2 A0=73.811 B0=8.450 C0=7.184 NU=3031,963, +3190 T0=3500 SIGMA=2 HF298=391.2+/-1.6 HF0=390.7 +/-1.6 kJ REF=Ruscic et +al JPCRD 2003 IUPAC Task Group {HF298=391.46+/-0.13 REF=ATcT C} Max Lst Sq +Error Cp @ 6000 K 0.27% +CH2 TRIPLET RAD IU3/03C 1.H 2. 0. 0.G 200.000 6000.000 1000.000, 1 +3.14631886E+00 3.03671259E-03-9.96474439E-07 1.50483580E-10-8.57335515E-15 2 +4.60412605E+04 4.72341711E+00 3.71757846E+00 1.27391260E-03 2.17347251E-06 3 +-3.48858500E-09 1.65208866E-12 4.58723866E+04 1.75297945E+00 4.70504920E+04 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016. +Duplicate of species CH2(S) (i.e. same molecular structure according to RMG) +[CH2] +""", +) + +entry( + index = 31, + 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=[2.82191,0.00966218,-2.7856e-06,-4.12692e-09,2.61472e-12,-23546.5,11.4285], Tmin=(200,'K'), Tmax=(998.4,'K')), + NASAPolynomial(coeffs=[4.63989,0.00566363,-2.67855e-06,6.17049e-10,-5.60954e-14,-24052.7,1.90175], Tmin=(998.4,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""FAB/JAN05""", + longDesc = +u""" +FAB/JAN05 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2564-86-5 +COOH HydroxyFormil Rad Equil HOCO SIGMA=1 STATWT=2 IAIBIC=35. NU=3316,1797, +1261,1088,620,615 REF=TSIV HF298=-183.971+/-0.533 kJ equil REF=ATcT C 2011; +{HF298=-181.32+/-2.3 kJ REF=ATcT A; HF298=-213.+/-13 KJ REF=Gurvich 91; +HF298=-185.7 kJ REF=Burcat G3B3} Max Lst Sq Error Cp @ 6000 K 0.39%. The +polynomials were adjusted by B. Ruscic. +COOH equilib A 5/14C 1.O 2.H 1. 0.G 200.000 6000.000 B 45.01744 1 +HOCO equilib A 5/14C 1.O 2.H 1. 0.G 200.000 6000.000 1000.00 1 +5.39206152E+00 4.11221455E-03-1.48194900E-06 2.39875460E-10-1.43903104E-14 2 +-2.36480760E+04-2.23529091E+00 2.92207919E+00 7.62453859E-03 3.29884437E-06 3 +-1.07135205E-08 5.11587057E-12-2.33512327E+04 1.12925886E+01-2.21265065E+04 4 +! E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +! http://burcat.technion.ac.il/dir/ +! mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +! Accessed April 2016 +H298 =-44.33 kcal/mol [FAB/JAN05] +S298 = 60.07 cal/mol/K [FAB/JAN05] +Cp [FAB/JAN05] (polyfit RAS/GLA08a). +O=[C]O +""", +) + +entry( + index = 32, + label = "CH3OO", + 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=[2.93065,0.00868504,8.80315e-06,-1.39561e-08,5.0294e-12,227.483,12.8755], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.88425,0.0140068,-6.88364e-06,1.6379e-09,-1.53129e-13,-20.0433,11.8153], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2143-58-0 +CH3O2 METHYLPEROXIDE RAD (CH3OO) SIGMA=3 STATWT=2 IA= 1.6120 IB= 7.4226 +IC=8.4941 NU=3380,3167,3075,1511,1500,1462,1228,1169,1140,929,493,137.8 +HF298=2.854+/-2. kcal REF=Burcat G3B3 {HF298=12.055+/-0.9 kJ REF=ATcT C 2011; +HF298-9.0+/-5.1 kJ REF=Janoscheck IUPAC Sheets JPC 102,(1998) 1770.} MAX LST +SQ ERROR Cp @ 6000 K 0.50 % +CH3O2 Methyl Per T04/10C 1.H 3.O 2. 0.G 200.000 6000.000 B 47.03332 1 +5.55530486E+00 9.12236137E-03-3.23851661E-06 5.18713798E-10-3.08834151E-14 2 +-1.03569402E+03-3.99158547E+00 4.97169544E+00-5.29356557E-03 4.77334149E-05 3 +-5.77065617E-08 2.22219969E-11-1.29022161E+02 2.81501182E+00 1.43618036E+03 4 +H. Hashemi, et al., High-Pressure Oxidation of Methane, 2016 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +CO[O] +""", +) + +entry( + index = 33, + 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,-46778.6,7.34954], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.61383,0.00644964,-2.29083e-06,3.6716e-10,-2.18737e-14,-45330.3,0.847884], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""FORMIC ACID A 5/14""", + longDesc = +u""" +FORMIC ACID A 5/14 +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +64-18-6 +CH2O2 METHANOIC (FORMIC) ACID HCOOH MONOMER STATWT=1 SIGMA=1 IA=1.0953 +IB=6.9125 IC=8.0078 BROT=24.96 ROSYM=1 V(1)=2011. V(2)=3123. V(3)=192. +NU=3570,2943,1770,1387,1229,1105,625,1033 NEL=100 HF298=-378.5+/-0.25 kJ for +equil. mix. REF=ATcT C {HF298=-378.6 kJ REF=CHAO & ZWOLINSKI JPCRD 7.(1978), +363 HF298=-363.9 kJ REF=Burcat G3B3 calc} Max Lst Sq Error Cp @6000 K 0.47% +The polynomials were adjusted by B Ruscic.. +O=CO +""", +) + +entry( + index = 34, + label = "CH3OOH", + 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=[2.85837,0.0159701,-2.52104e-06,-5.736e-09,2.80535e-12,-16883,12.897], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.45931,0.0141051,-6.53177e-06,1.47663e-09,-1.32512e-13,-17430.1,4.03867], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160""", + longDesc = +u""" +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +COO +""", +) + +entry( + index = 35, + label = "OCHO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 O u1 p2 c0 {1,S} +3 O u0 p2 c0 {1,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6286,0.00812496,-1.41561e-06,-3.27952e-09,1.61554e-12,-16747.8,7.8317], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.41052,0.00750888,-4.2589e-06,1.12761e-09,-1.14144e-13,-17029.8,3.43148], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1104""", + longDesc = +u""" +1104 +Fabian WMF Janoschek R J Mol Struct THEOCHEM 2005, 713, 227-234 +CL Rasmussen J Hansen P Marshall P Glarborg Int J Chem Kinet 40 (2008) 454-480 +fitted to litt data +Low T polynomial Tmin changed from 298.15 to 298.0 K when importing to RMG. +[O]C=O +""", +) + +entry( + index = 36, + label = "CH3CH2O", + 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=[3.26906,0.00933563,2.96317e-05,-4.53411e-08,1.88796e-11,-2950.23,10.4201], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.55054,0.0132526,-4.74726e-06,7.64699e-10,-4.57008e-14,-4471.92,-9.61231], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/11""", + longDesc = +u""" +T06/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH2CHOH BOZ06 C 2H 4O 1 0G 300.00 1500.00 1500. 1 !SIL/BOZ06 +-0.09611513E+01 0.39459205E-01-0.45157340E-04 0.26804884E-07-0.62063875E-11 2 !H298 =-30.000kcal/mol +-0.16213850E+05 0.26561595E+02-0.09611513E+01 0.39459205E-01-0.45157340E-04 3 !S298 = 61.73 cal/mol/K +0.26804884E-07-0.62063875E-11-0.16213850E+05 0.26561595E+02 4 ! +! G da Silva CH Kim J Bozzelli W J Phys Chem A 110 (2006) 7925-7934 +2154-50-9 +C2H5O ETHYL-OXIDE RAD (CH3CH2O) SIGMA=1 STATWT=2 IA=2.1281 IB=8.8117 +IC=9.9060 Ir=0.4303 ROSYM=3 V(3)=737.5 cm-1 NU=3015,3004,2937,2824, +2790,1468,1458,1378,1360,1321,1206,1064,1046,872,856,475,406 T0=355 IA=2.3996 +IB=8.1338 IC=9.4591 IR=0.4375 V(3)=1029.5 cm-1 ROSYM=3 NU=3040,3028,2951, +2866,2850,1514,1471,1445,1356,1268,1216,1107,934,912,874,577,369,(249 torrsion) +HF298=-11.47+/-0.5 kJ REF=ATcT C 2011 {HF298=-13.6+/-4.0 kJ HF0=-0.2+/-4.0 kJ +REF=DeTuri & Ervin JPC 103 (1999),6911 for HF298 and G3MP2B3 calculations for +the vibrations and moments of inertia. Ruscic et al JPCRD 34,(2005),573} MAX +LST SQ ERROR @ 6000 K 0.56 %. +C2H5O CH3CH2O* T06/11C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1. +CC[O] +""", +) + +entry( + index = 37, + label = "CH2OOH", + 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=[5.83127,-0.00351771,4.54551e-05,-5.66903e-08,2.21633e-11,6061.87,-0.579143], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.98746,0.00900484,-3.24367e-06,5.24325e-10,-3.13587e-14,5012.58,-10.2619], Tmin=(1000,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""H298 = 15.79 kcal/mol [JAN/ROS04]""", + longDesc = +u""" +H298 = 15.79 kcal/mol [JAN/ROS04] +S298 = 65.89 cal/mol/K [JAN/ROS04] +Cp(T) scaled Cp[CH3OO](T) to Cp298 = 14.89 cal/mol/K [JAN/ROS04]. +[CH2]OO +""", +) + +entry( + index = 38, + 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"""L 8/88""", + longDesc = +u""" +L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +75-07-0 +C2OH4 ACETALDEHYDE (CH3CHO) STATWT=1. SIGMA=1. IA=2.76748 IB=6.9781 +IC=9.03498 Ir=0.44 ROSYM=3 V(3)=412.03 cm-1 Nu=3005,2967,2917,2822,1743,1441, +1420,1400,1352,1113,919,867,763,509 HF298=-166.19 kJ REF=CHAO, HALL,MARSH & +WILHOIT JCPRD 15, (1986) p.1369 {HF298=-165.364+/-0.3 kJ REF=ATcT C; +HF298=-170.7+/-1.5 kJ REF=Wiberg & Croker JACS 113,(1991),3447} Max Lst +Sq Error Cp @ 6000 K 0.59%.. +CC=O +""", +) + +entry( + index = 39, + label = "CH3CH2OH", + 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"""L 8/88""", + longDesc = +u""" +L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +16520-04-0 +C2H5O CH2-O-CH3 RAD SIGMA=1 STATWT=2. IA=1.7787 IB=7.8857 IC=9.0727 +IR(CH2)=0.30289 V(3)=700 cm-1 ROSYM=2 IR(CH3)=0.47197 V(3)=951 cm-1 +ROSYM=3 NU=3262,3155,3112,3079,3020,1530,1521,1515,1479,1301,1264,1183,1151, +976,678,431 HF298=0.98 kJ HF0=14.08 kJ REF=Janoshcek Rossi IJCK 36,(2004), +661 {HF298=-2 kcal REF=Benson; HF298=-2.8+/-1.2 kcal REF=MacMillen Golden 1982 +HF298=-1.2 kcal REF=NIST 94} MAX LST SQ ERROR Cp @ 6000 K 0.52 %. +C2H5O CH3-O-CH2 A10/04C 2.H 5.O 1. 0.G 200.000 6000.000 B 45.06050 1 +5.94067593E+00 1.29906358E-02-4.56921036E-06 7.26888932E-10-4.30599587E-14 2 +-2.58503562E+03-4.52841964E+00 4.53195381E+00 7.81884271E-03 1.94968539E-05 3 +-2.74538336E-08 1.06521135E-11-1.70629244E+03 5.06122980E+00 1.15460803E+02 4 + +CH3OCH2 7/20/98 THERMC 2H 5O 1 0G 300.000 5000.000 1376.000 21 +8.17137842E+00 1.10086181E-02-3.82352277E-06 5.99637202E-10-3.50317513E-14 2 +-3.41941605E+03-1.78650856E+01 2.91327415E+00 2.03364659E-02-9.59712342E-06 3 +2.07478525E-09-1.71343362E-13-1.18844240E+03 1.16066817E+01 4 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 : +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +64-17-5 +C2H6O ETHANOL (C2H5OH) STATWT=1. SIGMA=3 ROSYM(CH3)=3. ROSYM(OH)=1 +This is an equilibrium mixture of one trans and two gauche isomers, therefore +sigma was set artificialy to 3. The two gauche isomers are equal. The trans +values are: IAIBIC=218.459 Brot(CH3)=6.4144 cm-1 V(3)CH3=1166. Brot(OH)=21.07 +cm-1 V(OH) (1)=57 (2)=8.025 (3)=395. NU=3659,2985,2939,2900,1460,1430,1395, +1320,1245,1055,1026,883,422,2887(2),1460,1270,1117,801 The cis values are: +IAIBIC=233.455E-117 Brot(CH3)=6.416 cm-1 Brot(OH)=20.94 cm-1 V(3) CH3=1331 +V(OH) as for trans NU=3675,2985,2939,2900,1460(2),1430,1395,1320,1245,1055,1026, +887,596,2887(2)1270,1070,801 HF298=-234.95 kJ REF=CHAO, HALL, MARSH & WILHOIT +JPCRD 15 (1986),1369. {HF298=-234.56+/-0.2 kJ REF=ATcT A}. +CCO +""", +) + +entry( + index = 40, + 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=[2.66874,0.0096233,1.60617e-05,-2.87682e-08,1.2503e-11,219.438,12.5694], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.91637,0.0088465,-3.14955e-06,5.05413e-10,-3.01305e-14,-1047.8,-6.1065], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Vinyl- T04/06""", + longDesc = +u""" +Vinyl- T04/06 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +6912-06-7 +C2H3O Vinyl oxy radical (CH2=CHO*) This radical is in resonance with the next +radical CH2=CHO*<==>*CH2-CH=O which is probably preferred, therefore both +radicals have the same polynomial SIGMA=1 STATWT=2 Ia=1.2527 Ib=7.3645 +Ic=8.6172 Nu=3284,3174,2965,1572,1495,1416,1168,985,976,751,505,459 +HF298=12.75 kJ HF0=20.189 kJ REF=Burcat G3B3 calc Max Lst Sq Error Cp @ +6000 K 0.49% +CH2=CHO* Vinyl- T04/06C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1. +[CH2]C=O +""", +) + +entry( + index = 41, + label = "CH2CH2OH", + 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=[4.20954,0.00912965,2.47462e-05,-3.92946e-08,1.66541e-11,-4915.11,8.30445], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.01349,0.0120204,-4.21992e-06,6.70676e-10,-3.97135e-14,-6161.62,-8.62052], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T05/11""", + longDesc = +u""" +T05/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +4422-54-2 +C2H5O (CH2CH2OH) RADICAL SIGMA=1 STATWT=2 IA=2.1001 IB=8.6720 IC=10.0014 +REF=Chem3D Ir(CH2)=0.79 Ir(OH)=.1363 ROSYM(OH)=1 V(3)=70.3 cm-1 ROSYN(CH2)=2 +V(3)=1049 cm-1 REF= Burcat, Miller & Gardiner TAE Report 504 1983 NU=3705, +3093,2985,2855,2811,1501,1458,1409,1254,1223,1102,1042,951,853,433,376 +REF=Yamada, Bozzelli, Lay JPC A 103 (1999),7646 Vib=scaled x 0.9; HF298=-25.82 ++/-0.6 kJ REF=ATcT C 2011 {HF298=5.70+/-0.85 kcal REF=Bozzelli JCP 105,(2001), +9543 MAX LST SQ ERROR Cp @ 6000 K 0.48 %. +[CH2]CO +""", +) + +entry( + index = 42, + label = "CH3CHOH", + 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,-8356.22,8.01676], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.35842,0.0124356,-4.33097e-06,6.8453e-10,-4.03713e-14,-9530.19,-6.05106], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T06/11""", + longDesc = +u""" +T06/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +2348-46-1 +C2H5O (CH3CHOH) RADICAL SIGMA =1 STATWT=2 IA=1.8971 IB=8.9667 +IC=10.2405 IR(CH3)=.47087 IR(OH)=.14477 ROSYM(CH3)=3 V(3)=1158. cm-1 +ROSYM(OH)=1 V(3)=70.3 cm-1 NU=3734,3203,3164,3027,2956,1519,1500,1459,1425, +1327,1213,1072,1037,923,612,407. REF=Janoschek & Rossi Int.J. Chem. Kinet 36 +(2004),661 HF298=-55.29+/-0.6 kJ REF=ATcT C 2011 {HF298=-54.03+/-4.0 kJ +REF=Janoschek & Rossi Int.J. Chem. Kinet 36 (2004),661; HF298=-13.34+/-.85 kcal +REF=Bozzelli et al JCP 105,(2001),9543; HF298=-5.0 KCAL REF= Benson.} Max Lst +Sq Error Cp @ 6000 K 0.48%. +C[CH]O +""", +) + +entry( + index = 43, + label = "CH2CHOH", + 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=[2.28758,0.0197013,1.96383e-06,-1.9439e-08,1.02617e-11,-16537.3,14.1333], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.49818,0.0103957,-3.66891e-06,5.85206e-10,-3.47374e-14,-18164.3,-13.8388], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T03/10""", + longDesc = +u""" +T03/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +557-75-5 +C2H4O Vinyl Alcohol IA=1.363243 IB=7.9930197 IC=9.3562625 NU=412,470.5,693.4, +922,926.3,1029,1054.3,1293,1315.3,1434.7,1645.4,2964.6,3022,3050,3461 +BROT=6.414 ROSYM=1 V(3)=1067. V(6)=-1.49 Ref= Ab-Initio Calc Karni,Oref & +Burcat TAE Report 643 1989. HF298=-29.8 kcal REF=Holm & Losing JACS 104 +(1982) 2648. {HF298=-28.85+/-2. kcal REF=Burcat G3B3} Max Lst Sq Error Cp @ +6000 K 0.45% +C2H4O vinyl alco T03/10C 2.H 4.O 1. 0.G 200.000 6000.000 B 44.05256 1. +C=CO +""", +) + +entry( + index = 44, + 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"""RADICAL IU2/03""", + longDesc = +u""" +RADICAL IU2/03 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +3170-69-2 +C2H3O Acetyl Radical CH3*CO SIGMA=1 STATWT=2 A=2.9436 B=0.334 C=0.3186 +BROT=10.51589 ROSYM=3 V(3)=92 1/cm NU=2904,2903,2826,1886,1405,1402,1325, +1025,925,817,454 REF=NIMLOS SODERQUIST & ELLISON JACS 111,(1989),7675 +HF298=-10.3+/-1.8 kJ REF=Niiaranen, Gutman & Krasnoperov J. Phys. Chem. 96 +(1992) 5881.; Ruscic et al JPCRD 2003 {HF298=-9.68+/-0.4 kJ REF=ATcT C 2011; +HF298=-13.3 kJ G4 REF=Marochkin & Dorofeeva Comp. Theor. Chem 991,(2012},182} +Max Lst Sq Error Cp @ 6000 K 0.62%. +C[C]=O +""", +) + +entry( + index = 45, + label = "CHCHOH", + 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=[-1.99181,0.0473233,-6.66059e-05,4.68997e-08,-1.30686e-11,15200.1,31.4259], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.78246,0.00524797,-1.71857e-06,2.59722e-10,-1.48227e-14,12883.6,-21.0851], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (298,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Lopez et al., Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kin., 2016""", + longDesc = +u""" +Lopez et al., Experimental and Kinetic Modeling Study of C2H2 Oxidation at High Pressure, Int. J. Chem. Kin., 2016. +[CH]=CO +""", +) + +entry( + index = 46, + 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=[2.13241,0.0181319,-1.74093e-05,9.35336e-09,-2.01725e-12,-7148.09,13.3808], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.75871,0.00635124,-2.25955e-06,3.62322e-10,-2.15856e-14,-8085.33,-4.9649], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 4/02""", + longDesc = +u""" +g 4/02 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +463-51-4 +C2H2O KETENE SIGMA=2 A0=.940922 B0=.343370 C0=.330736 NU=3070.4,2152.6, +1387.5,1116,3158.7,977.8,439,587.3,528.4 REF=Duncan et al J Mol Spec 125,(1987) +196 HF298=-48.57+/-0.14 kJ REF=ATcT A {HF298=-11.4+/-0.4 kcal REF= Vogt, +Williamson & Beauchamp JACS 100 (1978),3478; HF298=-49.576 kJ REF=B McBride +NASA TP-2002-211556} MAX Lst Sq ERROR Cp @ 6000 K 0.43%. +CH2CO,ketene g 4/02C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1. +C=C=O +""", +) + +entry( + index = 47, + 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"""Ethynol T12/09""", + longDesc = +u""" +Ethynol T12/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +32038-79-2 +C2H2O ETHYNOL HCC-OH SIGMA=1 IA=0.121318 IB=8.4583675 IC=8.5796856 +NU=346,383,523,600,1072,1232,2198,3339,3501 REF= M. JACOX JPCRD 19,(1990),1469 +HF298=22.3+/-4.37 KCAL REF=Allendorf & C. Melius BAC/MP4 Sandia Database 2002. +{HF298=92.73+/-1.33 kJ REF=ATcT C 2011; HF298=21.536+/-2 kcal REF=Burcat G3B3} +Max Lst Sq Error Cp @ 6000 K 0.31% +HCC-OH Ethynol T12/09C 2.H 2.O 1. 0.G 200.000 6000.000 B 42.03668 1. +C#CO +""", +) + +entry( + index = 48, + label = "CH2CHOOH", + 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=[2.79821,0.0274377,-2.03468e-05,7.62127e-09,-1.12671e-12,-6315.53,9.11829], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.82519,0.0274167,-2.04456e-05,7.77399e-09,-1.18661e-12,-6325.27,8.96641], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""0""", + longDesc = +u""" +0 +in Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +CH3OCO 4/15/ 8 THERMC 2H 3O 2 0G 300.000 5000.000 1423.000 21 +1.02053021E+01 7.12269668E-03-2.57594255E-06 4.15104358E-10-2.47168227E-14 2 +-2.46870635E+04-2.86407262E+01 2.83313145E+00 1.53447505E-02 1.89583962E-06 3 +-7.70200413E-09 2.41564410E-12-2.13431832E+04 1.39524183E+01 4 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +JIM/GLA08 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=COO +""", +) + +entry( + index = 49, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +""", + 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"""T 4/09""", + longDesc = +u""" +T 4/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +51095-15-9 +C2HO KETENYL RAD T0=0 SIGMA=1 STATWT=2 A0=34.99 B0=0.3640 C0=0.3602 +NU=3371,2099,1249,568,506,511 T0=643 STATWT=2 B0=0.3597 Nu=3485,2108,1302, +398(2),522(2) T0=33423.92 STATWT=4 SIGMA=1 B0=0.324 Nu=3485,2338,1037, +416(2),365(2) REF=Osborn, Mordaunt, Choi, Bise, Neumark, JCP 106,(1997),10087 +Molecular data for the ground states and nu1 and nu2 for the excited +states were taken from ab initio calculations of Szalay, Fogarasi, Nemes, Chem. +Phys. Lett. 263,(1996) 91. For the lowest non-linear level the CCSD(T)/PVTZ +basis set data were used except for the missing nu5 frequency which was taken +from EOMIP-CCSD/TZ2P (table 1). The Renner-Teller split yields a linear +conformation. For that conformation CCSD(T)/TZ2P data were used (table2). For the +excited state, nu1 and nu2 were taken from the EOM-IP/TZ2P data (table 3). +The remaining data for the excited state were taken from: Jacox JPCRD 27,(1998), +115-393. HF298=178.242+/-0.68 REF=ATcT A {HF298=177.97+/-0.59 kJ REF=ATcT C +2011; HF298=178.3+/-1.5 kJ REF=Szalay, Tajti & Stanton Mol Phys. 103,(2005), +xxx; HF298=42.4+/- 2.1 kcal REF=Oakes, Jones, Blerbaum & Ellison JPC 87, +(1983),4810} MAX LST SQ ERROR Cp @ 1300 K 0.31%. +C#C[O] +""", +) + +entry( + index = 50, + label = "CH2CHOO", + 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=[1.41461,0.0297546,-2.58394e-05,1.12221e-08,-1.86781e-12,11371.2,19.0226], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.41603,0.0299337,-2.63852e-05,1.17707e-08,-2.05116e-12,11361.7,18.9695], Tmin=(1000,'K'), Tmax=(2000,'K')), + ], + Tmin = (298,'K'), + Tmax = (2000,'K'), + ), + shortDesc = u"""0""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +C=CO[O] +""", +) + +entry( + index = 51, + label = "CH3CH2OO", + 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=[4.50099,0.00687965,4.74144e-05,-6.92287e-08,2.87395e-11,-5395.48,7.9149], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.88872,0.0135833,-4.91117e-06,7.92343e-10,-4.73526e-14,-7441.07,-19.079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375""", + longDesc = +u""" +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 +107-31-3 +C2H4O2 MethylFormate HCOOCH3 SIGMA=1 STATWT=1 IA=4.1878 IB=12.2832 +IC=15.9404 Ir(CH3)=0.51926 ROSYM=3 V(3)=272. cm-1 Nu=3188,3154,3079,3071, +1832,1524,1514,1488,1417,12461197,1185,1037,947,760,348,300 HF298=-357.796+/- +0.6 kJ REF=ATcT C 2011 {HF298=-363.6+/-8. kJ; REF=Burcat G3B3 calc; +HF298=-362. kJ REF=Hine & Klueppel JACS 96,(1974),2924; HF298=-355.5 kJ +REF=Hall & Baldt JACS 93,(1971),140; HF298=-358.15+/-7. kJ REF=Allendorf-Melius, +Sandia Database BAC/MP4 2008; HF298=-371.5+/-15. kJ/mol REF=Catoire et al IJCK +39,(2007),481} Max Lst Sq Error Cp @ 6000 K 0.58 %. +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH3OCHO 4/15/ 8 THERMC 2H 4O 2 0G 300.000 5000.000 1452.000 21 +1.06569185E+01 9.38112723E-03-3.37677206E-06 5.42455596E-10-3.22295330E-14 2 +-4.84651758E+04-3.27579443E+01 2.43526200E+00 1.81948325E-02 1.91236590E-06 3 +-8.44248945E-09 2.61758910E-12-4.46514732E+04 1.49522265E+01 4 +! Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +3170-61-4 +C2H5OO PEROXYETHYL RADICAL STATWT=2 IA=2.4505 IB=18.5705 IC=19.984 +Ir(CH3)=0.49487 ROSYM=3 V(3)=1144. cm-1 Ir(C2H5)=2.859 ROSYM=1 V(3)=1479. +cm-1 NU=2955,2936,2934,2901,2874,1493,1467,1454,1410,1371,1259,1152,1145,1129, +1006,860,786,491,300,231,91.9 REF=Melius MP4 A40 1988 HF298=-6.86 kcal +REF=Atkinson et. al, JPCRD 28 (1999),191 {HF298= -2.32 kcal REF=Melius 1988; +HF298=-4. kcal REF=NIST 1994 estimate} Max Lst sq Error Cp @ 200 & 6000 K 0.52% +C2H5O2 C2H5OO T10/10C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1. +CCO[O] +""", +) + +entry( + index = 52, + label = "HOCH2CH2OO", + 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=[0.556418,0.0412519,-3.10647e-05,1.2293e-08,-1.99691e-12,-22047.4,24.9983], Tmin=(298,'K'), Tmax=(800,'K')), + NASAPolynomial(coeffs=[0.556418,0.0412519,-3.10647e-05,1.2293e-08,-1.99691e-12,-22047.4,24.9983], Tmin=(800,'K'), Tmax=(2500,'K')), + ], + Tmin = (298,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""Bozzelli 2015; PM""", + longDesc = +u""" +Bozzelli 2015; PM +40135-01-1 +H298 =-40.30 kcal/mol +S298 = 78.1 cal/mol/K +Low T polynomial Tmin changed from 300.0 to 298.0 K when importing to RMG. +[O]OCCO +""", +) + +entry( + index = 53, + label = "CH3CH2OOH", + 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=[4.14672,0.00978668,4.91492e-05,-7.42532e-08,3.11169e-11,-21467.1,9.84025], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.58691,0.0148604,-5.29788e-06,8.47317e-10,-5.03436e-14,-23836.8,-22.8311], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T02/10""", + longDesc = +u""" +T02/10 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH2CH2OOH CBS-Q//B3LYP C 2H 5O 2 0G 300.000 5000.000 1405.000 31 +1.02538840E+01 1.07067444E-02-3.57347410E-06 5.45355058E-10-3.12522454E-14 2 +1.31664933E+03-2.19734246E+01 3.26495428E+00 2.91609353E-02-2.29001252E-05 3 +9.93668113E-09-1.78518267E-12 3.56067276E+03 1.48547673E+01 4 +! W-C Ing CY Sheng JW Bozzelli Fuel Proc Tech 83 (2003) 111-145 +CH2CH2OOH H 5 C 2 O 2 G 298.0 6000.0 1000.0 1 +9.94719358E+00 1.14730988E-02-3.96870805E-06 6.23121554E-10-3.65488844E-14 2 +2.33352925E+03-2.17163906E+01 6.49571381E-01 4.51634030E-02-6.02115954E-05 3 +4.92121132E-08-1.67753354E-11 4.73413790E+03 2.49288138E+01 4 +! Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +3031-74-1 +C2H6O2 PEROXYETHANE C2H5O-OH SIGMA=1 STATWT=1 IA=21.607 IB=20.135 IC=2.7509 +IR(CH3)=0.49484 ROSYM=3 V(3)(CH3)=1143.7 cm-1 IR(C2H5)=2.859 ROSYM=1 +V(3)(C2H5)=1479.46 cm-1 IR(OH)=0.1428 ROSYM=1 V(3)(OH)=2427.3 cm-1 REF=Lay et +al JPC 100,(1996),8240 NU=3697,3141,3135,3068,3063,3021,1561,1532,1514,1441, +1407,1387,1286,1201,1171,1051,960,836,478,296 HF298=-38.738+/-2 kcal +REF=Burcat G3B3 {HF298=-41.5 Kcal REF=Lay et al JPC 100,(1996),8240} Max Lst +Sq Error Cp @ 200 & 6000 K 0.50%. +CCOO +""", +) + +entry( + index = 54, + label = "CH2CH2OOH", + 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=[5.07456,0.013239,2.53759e-05,-4.3809e-08,1.89062e-11,3710.63,2.7229], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.4138,0.0133542,-4.68068e-06,7.43231e-10,-4.39824e-14,1984.6,-22.4517], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/15""", + longDesc = +u""" +T 4/15 +Janoschek R Rossi MJ Int J Chem Kinet 2004 36 661-686 +CL Rasmussen JG Jacobsen P Glarborg Int J Chem Kinet 40 (2008) 778-807 +126898-98-4 +C2H4OOH HydroperoxylEthyl Radical SIGMA=1 STATWT=2 IA=2.5032 IB=19.3176 +IC=20.7280 Nu=3699,3295,3187,3029,2972,1529,1477,1398,1380,1239,1160,1070,1004, +932,823,510,461,299,206,130,121 HF298=11.841+/-2. kcal REF=Burcat G3B3 +{HF298=12.2+/-0.9 kcal REF=Green et al JPC A 116,(2012),9033} Max Lst Sq Error +Cp @ 6000 K 0.44%. +!C2H4OOH hydroper T 4/15C 2.H 5.O 2. 0.G 200.000 6000.000 B 61.05990 1. +[CH2]COO +""", +) + +entry( + index = 55, + label = "CH3CHOOH", + 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 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 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[6.26854,0.000111351,6.15944e-05,-7.95035e-08,3.12333e-11,962.571,-0.180971], Tmin=(200,'K'), Tmax=(999.99,'K')), + NASAPolynomial(coeffs=[9.10837,0.0152964,-5.54864e-06,9.02286e-10,-5.4412e-14,-932.703,-20.3914], Tmin=(999.99,'K'), Tmax=(2500,'K')), + ], + Tmin = (200,'K'), + Tmax = (2500,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 + +H298 = 6.43 kcal/mol [JAN/ROS04] +S298 = 74.84 cal/mol/K [JAN/ROS04] +Cp(T) scaled Cp[CH3CH2OO](T) to Cp298 = 19.70 cal/mol/K [JAN/ROS04]. +C[CH]OO +""", +) + +entry( + index = 56, + label = "cC2H4O", + 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"""OXYRANE L 8/88""", + longDesc = +u""" +OXYRANE L 8/88 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +75-21-8 +C2H4O OXYRANE (ETHYLENE OXIDE) SIGMA=2 IA=3.2793 IB=3.8059 IC=5.9511 +NU=3006,1498,1271,1120,877,3063,1300,860,3006,1472,1151,892,3065,1142,822 +REF=SHIMANOUCHI HF298=-52.635 kJ FROM JANAF 1985. HF0=-40.082 kJ {HF298=-53.668 +kJ REF=Burcat G3B3 calc 1/2005; HF298=-52.681+/-1.32 REF=ATcT C 2011) Max Lst +Sq Error Cp @ 200 K ***1.17%*** @ 6000 K 0.59%.. +C1CO1 +""", +) + +entry( + index = 57, + label = "cC2H3O", + 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"""A 1/05""", + longDesc = +u""" +A 1/05 +Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +31586-84-2 +C2H3O OXIRANE (ETHYLENE OXIDE) RADICAL SIGMA=1 STATWT=2 IA=2.8160 IB=3.5503 +IC=5.6365 Nu=3204,3144,3114,1551,1366,1195,1133,1089,1049,949,817,793 +HF298=164.473 kJ HF0=172.90 kJ REF=Burcat G3B3 calc {HF298 = 139.83 KJ est of +THERM}. Max Lst Sq Error Cp @ 200 K *** 1.0% *** @ 6000 K 0.51%. +C2H3O Oxyrane Rad A 1/05C 2.H 3.O 1. 0.G 200.000 6000.000 B 43.04462 1. +[CH]1CO1 +""", +) + +entry( + index = 58, + label = "OCHCHO", + 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=[4.68412,0.000478013,4.26391e-05,-5.79018e-08,2.31669e-11,-27198.5,4.51187], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.72507,0.00633097,-2.35575e-06,3.89783e-10,-2.37487e-14,-29102.4,-20.3904], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160""", + longDesc = +u""" +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160 +107-22-2 +C2H2O2 (CHO-CHO) Trans-Cis-GLYOXAL SIGMA=2 T0=0 (trans) STATWT=1 +IAIBIC=504.42 ROSYM=1 Brot1=4.213 Brot2=-1.117 Brot3=0.421 Brot4==0.126 +Brot5=0.040 Brot6=-0.015 ROSYM=1 V(1)=1588. V2=1140. V(3)=-59.0 V(4)-110.9 +V(5)=40. V(6)=0 NEL=150 REF=Dorofeeva JPCRD 30,(2001),475 NU=2843,1744, +1353,1066,551,801,1048,2835,1732,1312,339 REF= SCUSERIA & SCHAEFER JACS 111, +(1989),7761 +T0=1555. (Cis) SIGMA=2 STATWT=1 IAIBIC=710.17 (No internal rotation for the +cis exited state B. McBride and Zeleznik) Nu=2841,1746,1369,827,284.5,1050,750, +2810,1761,1360,825,10**10 (for the missing frequency or rotation!) +HF298=-212.082+/-0.8 kJ REF=Dorofeeva JPCRD 30,(2001),475 & ATcT A HF0=-213.38 +kJ {HF298=-212.0+/-0.79 KJ REF=Fletcher & Pilcher Trans Faraday Soc 66(1970), +794} HF298=-193.249+/-0.8 for Cis only REF=ATcT A Max Lst Sq Error Cp @ +1300 K 0.48% +!O(CH)2O Glyoxal g 3/02C 2.H 2.O 2. 0.G 200.000 6000.000 B 58.03608 1. +O=CC=O +""", +) + +entry( + index = 59, + 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=[-1.97309,0.0426372,-5.84444e-05,4.12219e-08,-1.13585e-11,-21382.8,32.869], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.64142,0.0146739,-8.24143e-06,2.2479e-09,-2.38671e-13,-22230.4,7.15858], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1311""", + longDesc = +u""" +1311 +Aranda, V., et al., Int. J. Chemical Kinet. 45.5 (2013): 283-294. +PM +Marshall and Glarborg, Proc. Combust. Inst. 35 (2015) 153-160. +[O]CO +""", +) + +entry( + index = 60, + label = "OCHCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 O u1 p2 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39406,0.0143629,-8.84138e-06,1.60961e-09,3.20389e-13,-8684.14,10.592], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.94994,0.010163,-5.5772e-06,1.4572e-09,-1.47435e-13,-9096.51,2.57988], Tmin=(1000,'K'), Tmax=(2900,'K')), + ], + Tmin = (298,'K'), + Tmax = (2900,'K'), + ), + shortDesc = u"""0""", + longDesc = +u""" +0 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +115-10-6 +C2H6O DIMETHYL-ETHER SIGMA=2 IAIBIC=170.493 IR=0.4291 ROSYM=3 +V(3)=903.4 cal Nu=2999(2),2935,2920,2820(2),1485,1467,1463,1459,1449,1432,1250, +1179,1178,1148,1104,931,424 HF298=-183.935+/-0.46 kJ REF=ATcT A {HF298=-184.02 ++/-0.43 kJ REF=ATcT C 2011; HF298=-184.05 kJ REF=CHAO, HALL, MARSH & WILHOIT +JPCRD 15, (1986),1369} Max Lst Sq Error Cp @ 1300 K 0.64% +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +CH3OCH3 7/20/98 THERMC 2H 6O 1 0G 300.000 5000.000 1368.000 21 +8.27745836E+00 1.32135539E-02-4.53264362E-06 7.05316507E-10-4.09933283E-14 2 +-2.61982700E+04-2.15190894E+01 1.50763450E+00 2.39914228E-02-8.68910500E-06 3 +-9.66835762E-11 4.89319361E-13-2.32810894E+04 1.67317297E+01 4 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +Low T polynomial Tmin changed from 350.0 to 298.0 K when importing to RMG. +[O]C=C=O +""", +) + +entry( + index = 61, + label = "CH3C(O)O", + 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=[1.30016,0.0237699,-1.23328e-05,5.87355e-11,1.44737e-12,-24433.8,20.8502], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15457,0.0168675,-8.75191e-06,2.18661e-09,-2.13394e-13,-25230.4,5.95053], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1508""", + longDesc = +u""" +1508 +J Gimenez CL Rasmussen MU Alzueta P Marshall P Glarborg Proc. Combust. Inst. 32 (2009) 367-375 +W-C Ing CY Sheng JW Bozzelli Fuel Proc Tech 83 (2003) 111-145 +Bozzelli 2015; PM. +CC([O])=O +""", +) + +entry( + index = 62, + label = "C2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u2 p0 c0 {1,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69386,-0.00184767,5.23713e-06,-3.83965e-09,8.61136e-13,98382.2,2.23677], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.25289,0.0012319,-4.50354e-07,7.49357e-11,-4.57925e-15,98373.7,3.9586], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""singlet T05/09""", + longDesc = +u""" + +Note: This species should be in a singlet form (multiplicity = 1), but currently RMG won't accept it +(Same for the Klippenstein_Glarborg2016 kinetic library) + +singlet T05/09 +H. Hashemi, et al., High-Pressure Oxidation of Methane, 2016 +Dooley, et al., Int. J. Chem. Kinet. 42 (2010) 527-549. +12070-15-4 +C2 singlet T0=0 SIGMA=2 STATWT=1 Be=1.7930 We=1854.71 WeXe=13.34 +WeYe=-0.17 ALPHAE=0.0421 De=6.92E-6 REF=Hubert & Herzberg Webbook 2009 and +Gurvich 91 HF298=826.8+/-8. kJ REF=Karton & Martin Mol Phys 107,(2009),977 +{HF298=828.374+/-0.3 kJ REF=ATcT C 2011; HF298=830.457+/-10 kJ +REF=Gurvich 91; HF298=815.9 kJ REF=Van-Orden Saykally Chem. Rev 98,(1998),2313} +Max Lst Sq Error Cp @ 1300 K 0.32%.. +[C]=[C] +""", +) + +entry( + index = 63, + label = "CH3C(O)OO", + 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=[2.12838,0.0294919,-2.00221e-05,5.32494e-09,3.03452e-14,-21203.4,18.0452], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.76604,0.0188598,-9.95181e-06,2.52994e-09,-2.50541e-13,-22126.8,-0.48408], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1508""", + longDesc = +u""" +1508 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +Wijaya, Sumathi, Green, J. Phys. Chem. A 107 (2003) 4908-4920 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +Wijaya, Sumathi, Green, J. Phys. Chem. A 107 (2003) 4908-4920 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 +INGBOZ03 HC*OCOO. +INGBOZ03 C.*OCOOH +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549 ==> FROM NUIG +Wijaya, Sumathi, Green, J. Phys. Chem. A 107 (2003) 4908-4920 +Dooley et al., Int. J. Chem. Kinet. 42 (2010) 527-549. +CC(=O)O[O] +""", +) + +entry( + index = 64, + label = "CH3C(O)OOH", + 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=[1.43748,0.0339384,-2.25467e-05,5.77205e-09,1.28452e-13,-44070.1,19.8194], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.64132,0.0217231,-1.11238e-05,2.75682e-09,-2.67754e-13,-45140.9,-1.61172], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""1508""", + longDesc = +u""" +1508 +Bozzelli 2015; PM. +CC(=O)OO +""", +) + +entry( + index = 65, + label = "C2O", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.86278,0.0119701,-1.80851e-05,1.52778e-08,-5.20063e-12,44312.6,8.89759], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42468,0.00185394,-5.17933e-07,6.77646e-11,-3.53315e-15,43716.1,-3.69608], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 8/11""", + longDesc = +u""" +T 8/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +12071-23-7 +C2O SIGMA=1 STATWT=3 B0=0.385 NU=1971,379.53(2),1063 +T0=5310. SIGMA=1 STATWT=2 B0=0.385 NU=1950,379.53(2),1063 +T0=8190. SIGMA=1 STATWT=1 B0=0.385 NU=2010,379.53(2),1063 +T0=11651. SIGMA=1 STATWT=6 B0=0.407 Nu=2046,594.75(2),1284 REF=Jacox 98 +HF298=378.86+/-1.2 kJ REF=ATcT C 2011 {HF298=291.04+/-12 kJ HF0=287.0 kJ +REF=Gurvich 91; HF298=286.6 kJ REF=JANAF; both values were declared erroneous by +Newmark JCP 108,(1998),4070 and Williams & Fleming Proc. Comb. Inst 31,(2007), +1109} Max Lst Sq Error Cp @ 1200 K 0.23%.. +[C]#C[O] +""", +) + +entry( + index = 66, + 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=[4.65733,-0.00953742,4.04679e-05,-4.45318e-08,1.64762e-11,13861.5,1.97861], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.65237,0.00555807,-1.97617e-06,3.16823e-10,-1.88748e-14,13553.6,4.22141], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""CH**-OH cis T 9/09""", + longDesc = +u""" +CH**-OH cis T 9/09 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +from Xiong et al., Combust. Flame 161 (2014) 885-897 +3-HCOH C 1H 2O 1 0G 298.150 6000.000 1000.00 1 +0.62184153E+01 0.18701090E-02-0.17117529E-06-0.44242689E-10 0.63999362E-14 2 +0.23486822E+05-0.97996712E+01 0.36513441E+01 0.46834047E-02 0.11223500E-05 3 +-0.80289814E-09-0.77469460E-12 0.24561953E+05 0.49211311E+01 4 +1-HCOH C 1H 2O 1 0G 298.150 6000.000 1000.00 1 +0.57648468E+01 0.21295433E-02-0.19747641E-06-0.51074096E-10 0.74327861E-14 2 +0.10621689E+05-0.77241540E+01 0.32130404E+01 0.32250737E-02 0.24648079E-05 3 +0.15449875E-08-0.27946393E-11 0.11899702E+05 0.76449280E+01 4 +19710-56-6 +CHOH trans Hydroxymethylene trans SIGMA=1 STATWT=1 IA=0.2970 IB=2.3197 +IC=2.6167 Nu=3634,2827,1536,1330,1224,1099 REF=Burcat G3B3 HF298=108.16+/-.43 +kJ REF=Ruscic ATcT D 2013 {HF298=106.47+/-8 kJ REF=Burcat G3B3} Max Lst Sq +Error Cp @ 6000 K 0.45%. +CHOH trans Hydr T12/14C 1.H 2.O 1. 0.G 200.000 6000.000 B 30.02598 1 +3.63500546E+00 5.45479239E-03-1.91285077E-06 3.03882849E-10-1.79904440E-14 2 +5.28968001E+04 4.34543184E+00 4.72862471E+00-1.02082828E-02 4.21639528E-05 3 +-4.64774522E-08 1.72559970E-11 5.31829869E+04 1.69093263E+00 5.44279146E+04 4 + +19710-56-6 +CH2O cis Hydroxymethylene CH**OH cis SIGMA=1 STATWT=1 IA=0.3036 IB=2.3235 +IC=2.6260 Nu=3410,2727,1492,1346,1284.5,1019 HF298=30.0139+/-2 kcal +REF=Burcat G3B3 {HF298(trans)=108.19+/-0.42 kJ HF298(cis)=126.66+/-0.42 kJ +REF=ATcT C 2011} Max Lst Sq Error Cp @ 6000 K 0.49%.. +[CH]O +""", +) + +entry( + index = 67, + 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=[2.06864,0.0187233,-1.21319e-05,-3.33727e-10,2.32882e-12,29739.4,14.7866], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.96288,0.00799899,-4.30606e-06,1.11076e-09,-1.11415e-13,28725.6,-5.17392], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (200,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical""", + longDesc = +u""" +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016. +[CH]=C[O] +""", +) + +entry( + index = 68, + label = "H2CC", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28155,0.00697643,-2.38528e-06,-1.21078e-09,9.82042e-13,48319.2,5.92036], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.27807,0.00475623,-1.63007e-06,2.54623e-10,-1.4886e-14,48014,0.639979], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Vinylidene T 7/11""", + longDesc = +u""" +Vinylidene T 7/11 +E Goos A Burcat B Ruscic Ideal gas thermochemical database with updates from active thermochemical +http://burcat.technion.ac.il/dir/ +mirrored at http://garfield.chem.elte.hu/burcat/burcat.html. +Accessed April 2016 +H2CC H 2 C 2 O 0 G 298.0 6000.0 1000.0 1 +4.64241230E+00 4.45101029E-03-1.51900528E-06 2.36126946E-10-1.37457668E-14 2 +4.83798914E+04-5.81740342E-01 2.62922318E+00 1.33909598E-02-1.98275249E-05 3 +1.80813401E-08-6.47719980E-12 4.88573332E+04 9.20664687E+00 4 +! Goldsmith et al., J. Phys. Chem. A 2012, 116, 3325-3346 +2143-69-3 +CH2C VINYLIDENE RADICAL SIGMA=2 STATWT=1 IA=0.29432 IB=2.17453 IC=2.46885 +NU=3344,3239,1710,1288,787,444 REF=OSAMURA, SCHAFER, GRAY & MILER J.A.C.S. 103 +(1981) 1904. HF298=412.272+/-0.61 kJ REF=ATcT C 2011 {HF0=414.489 kJ +REF=Chen, Jonas,Kinsey & Field J Chem Phys 91,(1989),3976; HF298=413.36+/-1.8 +kJ REF=ATcT A} Max Lst Sq Error Cp @ 6000 K 0.35%.. +[C]=C +""", +) + diff --git a/input/thermo/libraries/NitrogenCurran.py b/input/thermo/libraries/NitrogenCurran.py index 7df521ce55..9498f7eb71 100644 --- a/input/thermo/libraries/NitrogenCurran.py +++ b/input/thermo/libraries/NitrogenCurran.py @@ -5,7 +5,7 @@ shortDesc = u"Thermo data for emissions of nitrogen-containing compounds" longDesc = u""" Taken from: -John Bugler, Kieran P. Somers, John M. Simmie, Felix Güthe, and Henry J. Curran, +John Bugler, Kieran P. Somers, John M. Simmie, Felix Guthe, and Henry J. Curran, H. Phys. Chem. A, 2016 DOI: 10.1021/acs.jpca.6b05723 diff --git a/input/thermo/libraries/naphthalene_H.py b/input/thermo/libraries/naphthalene_H.py index 9881ca0866..93acb9814a 100644 --- a/input/thermo/libraries/naphthalene_H.py +++ b/input/thermo/libraries/naphthalene_H.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/input/thermo/libraries/vinylCPD_H.py b/input/thermo/libraries/vinylCPD_H.py index 1accb8612d..a96ae9425b 100644 --- a/input/thermo/libraries/vinylCPD_H.py +++ b/input/thermo/libraries/vinylCPD_H.py @@ -8,7 +8,7 @@ Citation: -Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Aaron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) """ diff --git a/meta.yaml b/meta.yaml index 6f30c2325b..d12797b9e8 100644 --- a/meta.yaml +++ b/meta.yaml @@ -1,7 +1,7 @@ # For conda build package: name: rmgdatabase - version: "2.1.3" + version: "2.1.4" source: path: . diff --git a/scripts/convertKineticsLibraryToTrainingReactions.ipynb b/scripts/convertKineticsLibraryToTrainingReactions.ipynb index 5e1dfffbf7..da89c87280 100644 --- a/scripts/convertKineticsLibraryToTrainingReactions.ipynb +++ b/scripts/convertKineticsLibraryToTrainingReactions.ipynb @@ -36,6 +36,7 @@ "from rmgpy.rmg.model import Species\n", "from rmgpy import settings\n", "from IPython.display import display, HTML, Image\n", + "import itertools\n", "from base64 import b64encode\n", "if compareKinetics:\n", " import numpy as np\n", @@ -104,21 +105,21 @@ " lib_rxn.kinetics.comment = entry.label # Assign the entry's label to the comment\n", " # Let's make RMG try to generate this reaction from the families!\n", " fam_rxn_list = []\n", - " rxt_mol_mutation_num = 1\n", - " pdt_mol_mutation_num = 1\n", - " for reactant in lib_rxn.reactants:\n", - " rxt_mol_mutation_num *= len(reactant.molecule)\n", - "\n", - " for product in lib_rxn.products:\n", - " pdt_mol_mutation_num *= len(product.molecule)\n", - "\n", - " for mutation_i in range(rxt_mol_mutation_num):\n", - " rxts_mol = [spc.molecule[mutation_i%(len(spc.molecule))] for spc in lib_rxn.reactants]\n", - " pdts_mol = [spc.molecule[0] for spc in lib_rxn.products]\n", + " \n", + " #get list of all possible resonance structures of reactant molecules\n", + " if len(lib_rxn.reactants) > 1:\n", + " rxt_resonances = [rxt.molecule for rxt in lib_rxn.reactants]\n", + " rxts_cross = list(itertools.product(*rxt_resonances))\n", + " rxts_cross = [list(cross) for cross in rxts_cross]\n", + " else:\n", + " rxts_cross = [[mol] for mol in lib_rxn.reactants[0].molecule] #should have only one reactant\n", + " \n", + " #use families to try find reactions\n", + " for rxts_mol in rxts_cross:\n", + " pdts_mol = [spc.molecule[0] for spc in lib_rxn.products] #do we also need to cross through products.mol\n", " fam_rxn_list.extend(database.kinetics.generateReactionsFromFamilies(\n", " reactants=rxts_mol, products=pdts_mol))\n", "\n", - "\n", " if len(fam_rxn_list) == 1:\n", " fam_rxn = fam_rxn_list[0]\n", "\n", @@ -321,7 +322,7 @@ " \n", " html += ['']\n", " \n", - " display(HTML(''.join(html)))\n" + " display(HTML(''.join(html)))" ] }, { @@ -537,7 +538,7 @@ "language_info": { "codemirror_mode": { "name": "ipython", - "version": 2 + "version": 2.0 }, "file_extension": ".py", "mimetype": "text/x-python", @@ -549,4 +550,4 @@ }, "nbformat": 4, "nbformat_minor": 0 -} +} \ No newline at end of file diff --git a/setup.py b/setup.py index 617b399e6e..c24bfdb639 100644 --- a/setup.py +++ b/setup.py @@ -44,7 +44,7 @@ # Initiate the build and/or installation setup(name='RMG-database', - version='2.1.3', + version='2.1.4', description='Reaction Mechanism Generator Database', author='William H. Green and the RMG Team', author_email='rmg_dev@mit.edu',