diff --git a/input/kinetics/families/Surface_Dissociation_vdW/groups.py b/input/kinetics/families/Surface_Dissociation_vdW/groups.py index 2a5057a8b2..c71c6bdc38 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/groups.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/groups.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "Surface_Dissociation_vdW/groups" -shortDesc = u"" -longDesc = u""" +shortDesc = "" +longDesc = """ Surface bond fission of one vdW species into two distinct adsorbates. Atom *3 is vdW, but we leave that out of the graph. *1--*2 *1 *2 @@ -16,12 +16,18 @@ so k should be in (m2/mol/s) """ -template(reactants=["Combined", "VacantSite"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) +template(reactants=["Root"], products=["Adsorbate1", "Adsorbate2"], ownReverse=False) reverse = "Surface_Association_vdW" +reversible = True -reactantNum=2 -productNum=2 +vdwBonds = {'*1': '*3'} + +reactantNum = 2 + +productNum = 2 + +autoGenerated = True recipe(actions=[ ['CHANGE_BOND', '*1', 1, '*3'], @@ -29,88 +35,353 @@ ['BREAK_BOND', '*1', 1, '*2'], ]) +entry( + index = 0, + label = "Root", + group = +""" +1 *1 R!H u0 {2,S} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + entry( index = 1, - label = "Combined", - group = + label = "Root_1R!H->N", + group = """ -multiplicity [1] -1 *1 R!H u0 px cx {2,S} -2 *2 R u0 px cx {1,S} -3 *3 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, ) entry( index = 2, - label="VacantSite", - group = + label = "Root_1R!H->N_facet111", + group = """ -1 *4 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, + facet = "111", ) entry( index = 3, - label = "R-H", - group = + label = "Root_1R!H->N_facet211", + group = """ -multiplicity [1] -1 *1 R!H u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, + facet = "211", ) entry( index = 4, - label = "C-H", - group = + label = "Root_1R!H->N_facet0001step", + group = """ -multiplicity [1] -1 *1 C u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 N u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, + facet = "0001step", ) entry( index = 5, - label = "O-H", - group = + label = "Root_N-1R!H->N", + group = """ -multiplicity [1] -1 *1 O u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 [C,P,Si,F,I,Br,Cl,O,S] u0 {2,S} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 """, kinetics = None, ) entry( index = 6, - label = "N-H", - group = + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C", + group = +""" +1 *1 C u0 {2,S} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 7, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 R!H ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 8, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 R u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 9, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 10, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 11, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C", + group = +""" +1 *1 C u0 {2,S} {5,D} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,D} +6 R!H u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 12, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O u0 {1,S} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 13, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,S} +""", + kinetics = None, +) + +entry( + index = 14, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C", + group = +""" +1 *1 C u0 {2,S} {5,D} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,D} +""", + kinetics = None, +) + +entry( + index = 15, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H", + group = """ -multiplicity [1] -1 *1 N u0 px cx {2,S} -2 *2 H u0 p0 c0 {1,S} -3 *3 Xv u0 p0 c0 +1 *1 C u0 {2,S} {5,[S,D,T,B,Q]} +2 *2 O u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 O ux {1,[S,D,T,B,Q]} """, kinetics = None, ) +entry( + index = 16, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O", + group = +""" +1 *1 C u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 17, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R", + group = +""" +1 *1 C u0 {2,S} {5,S} {6,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} +6 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 18, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C", + group = +""" +1 *1 O u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, +) + +entry( + index = 19, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R", + group = +""" +1 *1 O u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} +""", + kinetics = None, +) + +entry( + index = 20, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R", + group = +""" +1 *1 O u0 {2,S} {5,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +5 C u0 {1,S} {6,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +""", + kinetics = None, +) + +entry( + index = 21, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211", + group = +""" +1 *1 O u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, + facet = "211", +) + +entry( + index = 22, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111", + group = +""" +1 *1 O u0 {2,S} +2 *2 H u0 {1,S} +3 *4 Xv u0 p0 c0 +4 *3 Xv u0 p0 c0 +""", + kinetics = None, + facet = "111", +) + tree( """ -L1: Combined - L2: R-H - L3: C-H - L3: O-H - L3: N-H -L1: VacantSite +L1: Root + L2: Root_1R!H->N + L3: Root_1R!H->N_facet111 + L3: Root_1R!H->N_facet211 + L3: Root_1R!H->N_facet0001step + L2: Root_N-1R!H->N + L3: Root_N-1R!H->N_1BrCClFIOPSSi->C + L4: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R + L5: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O + L6: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H + L7: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R + L8: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C + L8: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C + L7: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C + L7: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C + L6: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H + L5: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O + L6: Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R + L3: Root_N-1R!H->N_N-1BrCClFIOPSSi->C + L4: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R + L5: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R + L4: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 + L4: Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 """ ) + diff --git a/input/kinetics/families/Surface_Dissociation_vdW/rules.py b/input/kinetics/families/Surface_Dissociation_vdW/rules.py index 77b54f2c7d..8305d46e8d 100644 --- a/input/kinetics/families/Surface_Dissociation_vdW/rules.py +++ b/input/kinetics/families/Surface_Dissociation_vdW/rules.py @@ -2,29 +2,352 @@ # encoding: utf-8 name = "Surface_Dissociation_vdW/rules" -shortDesc = u"" -longDesc = u""" -""" +shortDesc = "" +longDesc = """ +""" entry( index = 1, - label = "Combined;VacantSite", - kinetics = SurfaceArrheniusBEP( - A = (4.879e15, 'm^2/(mol*s)'), - n = 0, - alpha = 0.6, - E0 = (10.8384576, 'kcal/mol'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = u""" -Reaction 30 from table 2 in "Mechanism of Methanol Synthesis on Cu through CO2 -and CO Hydrogenation", Grabow and Mavrikakis. doi:10.1021/cs200055d -E0 is Ea - -A factor from paper / surface site density of Cu -1.436e11 m^4/(mol^2 * s) / 2.943e‐5 mol/m^2 = 4.879e15 m^2/(mol*s) + label = "Root", + kinetics = SurfaceArrheniusBM(A=(8390.78,'m^2/(mol*s)'), n=3.83932, w0=(415709,'J/mol'), E0=(91041.3,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.21169174812920594, var=15.774803363451214, Tref=1000.0, N=54, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 54 training reactions at node Root + Total Standard Deviation in ln(k): 8.494196695858765"""), + rank = 11, + shortDesc = """BM rule fitted to 54 training reactions at node Root +Total Standard Deviation in ln(k): 8.494196695858765""", + longDesc = +""" +BM rule fitted to 54 training reactions at node Root +Total Standard Deviation in ln(k): 8.494196695858765 +""", +) + +entry( + index = 2, + label = "Root_1R!H->N", + kinetics = SurfaceArrheniusBM(A=(1.82992e-15,'m^2/(mol*s)'), n=9.30014, w0=(387621,'J/mol'), E0=(67796.1,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.5107594847308008, var=11.699784369681064, Tref=1000.0, N=19, data_mean=0.0, correlation='Root_1R!H->N',), comment="""BM rule fitted to 19 training reactions at node Root_1R!H->N + Total Standard Deviation in ln(k): 8.140501105864207"""), + rank = 11, + shortDesc = """BM rule fitted to 19 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 8.140501105864207""", + longDesc = +""" +BM rule fitted to 19 training reactions at node Root_1R!H->N +Total Standard Deviation in ln(k): 8.140501105864207 +""", +) + +entry( + index = 3, + label = "Root_N-1R!H->N", + kinetics = SurfaceArrheniusBM(A=(4.91691e+27,'m^2/(mol*s)'), n=-3.14753, w0=(430957,'J/mol'), E0=(129223,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.16426979122802238, var=12.305602828188064, Tref=1000.0, N=35, data_mean=0.0, correlation='Root_N-1R!H->N',), comment="""BM rule fitted to 35 training reactions at node Root_N-1R!H->N + Total Standard Deviation in ln(k): 7.445217045046951"""), + rank = 11, + shortDesc = """BM rule fitted to 35 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 7.445217045046951""", + longDesc = +""" +BM rule fitted to 35 training reactions at node Root_N-1R!H->N +Total Standard Deviation in ln(k): 7.445217045046951 +""", +) + +entry( + index = 4, + label = "Root_1R!H->N_facet111", + kinetics = SurfaceArrheniusBM(A=(9.64737e+15,'m^2/(mol*s)'), n=0, w0=(406419,'J/mol'), E0=(122888,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N_facet111',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N_facet111 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->N_facet111 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 5, + label = "Root_1R!H->N_facet211", + kinetics = SurfaceArrheniusBM(A=(3.03488e-11,'m^2/(mol*s)'), n=8.07061, w0=(383309,'J/mol'), E0=(81577.7,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.44842274488481765, var=10.431604817928065, Tref=1000.0, N=16, data_mean=0.0, correlation='Root_1R!H->N_facet211',), comment="""BM rule fitted to 16 training reactions at node Root_1R!H->N_facet211 + Total Standard Deviation in ln(k): 7.60158266677931"""), + rank = 11, + shortDesc = """BM rule fitted to 16 training reactions at node Root_1R!H->N_facet211 +Total Standard Deviation in ln(k): 7.60158266677931""", + longDesc = +""" +BM rule fitted to 16 training reactions at node Root_1R!H->N_facet211 +Total Standard Deviation in ln(k): 7.60158266677931 +""", +) + +entry( + index = 6, + label = "Root_1R!H->N_facet0001step", + kinetics = SurfaceArrheniusBM(A=(9.64737e+15,'m^2/(mol*s)'), n=0, w0=(418225,'J/mol'), E0=(71402.5,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_1R!H->N_facet0001step',), comment="""BM rule fitted to 1 training reactions at node Root_1R!H->N_facet0001step + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_1R!H->N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_1R!H->N_facet0001step +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 7, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C", + kinetics = SurfaceArrheniusBM(A=(9.95505e+09,'m^2/(mol*s)'), n=2.1511, w0=(409330,'J/mol'), E0=(108328,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11232555165988092, var=9.579177635340328, Tref=1000.0, N=23, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C',), comment="""BM rule fitted to 23 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 6.486929502017495"""), + rank = 11, + shortDesc = """BM rule fitted to 23 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.486929502017495""", + longDesc = +""" +BM rule fitted to 23 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.486929502017495 +""", +) + +entry( + index = 8, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C", + kinetics = SurfaceArrheniusBM(A=(1.56054e+27,'m^2/(mol*s)'), n=-3.13697, w0=(472408,'J/mol'), E0=(95884,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.17482269400462352, var=8.199156182539951, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C + Total Standard Deviation in ln(k): 6.1796452444021766"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.1796452444021766""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C +Total Standard Deviation in ln(k): 6.1796452444021766 +""", +) + +entry( + index = 9, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R", + kinetics = SurfaceArrheniusBM(A=(1.01406e+10,'m^2/(mol*s)'), n=2.14874, w0=(408794,'J/mol'), E0=(108363,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.11236294914436086, var=9.56302917988487, Tref=1000.0, N=22, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R',), comment="""BM rule fitted to 22 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R + Total Standard Deviation in ln(k): 6.481791353715072"""), + rank = 11, + shortDesc = """BM rule fitted to 22 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.481791353715072""", + longDesc = +""" +BM rule fitted to 22 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R +Total Standard Deviation in ln(k): 6.481791353715072 +""", +) + +entry( + index = 10, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R", + kinetics = SurfaceArrheniusBM(A=(4.73304e+25,'m^2/(mol*s)'), n=-2.03627, w0=(470648,'J/mol'), E0=(159390,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.02818984684847274, var=285.2305089925673, Tref=1000.0, N=2, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R',), comment="""BM rule fitted to 2 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R + Total Standard Deviation in ln(k): 33.928335834727086"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 33.928335834727086""", + longDesc = +""" +BM rule fitted to 2 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R +Total Standard Deviation in ln(k): 33.928335834727086 +""", +) + +entry( + index = 11, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211", + kinetics = SurfaceArrheniusBM(A=(1.2051e+16,'m^2/(mol*s)'), n=0, w0=(507137,'J/mol'), E0=(56737.7,'J/mol'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet211 +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111", + kinetics = SurfaceArrheniusBM(A=(1.34376e+29,'m^2/(mol*s)'), n=-3.70783, w0=(468727,'J/mol'), E0=(101235,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.21606797370681774, var=9.357520795111974, Tref=1000.0, N=8, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111',), comment="""BM rule fitted to 8 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 + Total Standard Deviation in ln(k): 6.675381997771756"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 +Total Standard Deviation in ln(k): 6.675381997771756""", + longDesc = """ +BM rule fitted to 8 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_facet111 +Total Standard Deviation in ln(k): 6.675381997771756 +""", ) + +entry( + index = 13, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O", + kinetics = SurfaceArrheniusBM(A=(6.53337e+19,'m^2/(mol*s)'), n=-0.699672, w0=(392344,'J/mol'), E0=(150057,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.631647194435182, var=28.756905625929836, Tref=1000.0, N=10, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O',), comment="""BM rule fitted to 10 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O + Total Standard Deviation in ln(k): 12.337538448661025"""), + rank = 11, + shortDesc = """BM rule fitted to 10 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 12.337538448661025""", + longDesc = +""" +BM rule fitted to 10 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O +Total Standard Deviation in ln(k): 12.337538448661025 +""", +) + +entry( + index = 14, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O", + kinetics = SurfaceArrheniusBM(A=(1.74932e+16,'m^2/(mol*s)'), n=0.282275, w0=(422503,'J/mol'), E0=(110702,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.01081884463478998, var=3.5509078733565715, Tref=1000.0, N=12, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O',), comment="""BM rule fitted to 12 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O + Total Standard Deviation in ln(k): 3.804876291476394"""), + rank = 11, + shortDesc = """BM rule fitted to 12 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 3.804876291476394""", + longDesc = +""" +BM rule fitted to 12 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O +Total Standard Deviation in ln(k): 3.804876291476394 +""", +) + +entry( + index = 15, + label = "Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R", + kinetics = SurfaceArrheniusBM(A=(5.65505e+11,'m^2/(mol*s)'), n=2.56481, w0=(470648,'J/mol'), E0=(107770,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_N-1BrCClFIOPSSi->C_Ext-1O-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 16, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H", + kinetics = SurfaceArrheniusBM(A=(6.03748e+19,'m^2/(mol*s)'), n=-0.689662, w0=(396098,'J/mol'), E0=(150010,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.6307956882797259, var=28.773726713379645, Tref=1000.0, N=9, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H',), comment="""BM rule fitted to 9 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H + Total Standard Deviation in ln(k): 12.338542725018938"""), + rank = 11, + shortDesc = """BM rule fitted to 9 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H +Total Standard Deviation in ln(k): 12.338542725018938""", + longDesc = +""" +BM rule fitted to 9 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H +Total Standard Deviation in ln(k): 12.338542725018938 +""", +) + +entry( + index = 17, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H", + kinetics = SurfaceArrheniusBM(A=(1.781e+17,'m^2/(mol*s)'), n=0, w0=(358555,'J/mol'), E0=(101107,'J/mol'), Tmin=(298,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_N-2R->H +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 18, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R", + kinetics = SurfaceArrheniusBM(A=(6.0298e+15,'m^2/(mol*s)'), n=0.477857, w0=(422503,'J/mol'), E0=(110391,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=-0.015752584906008893, var=4.755471164086196, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R + Total Standard Deviation in ln(k): 4.411313725944223"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 4.411313725944223""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_N-5R!H->O_Ext-1C-R +Total Standard Deviation in ln(k): 4.411313725944223 +""", +) + +entry( + index = 19, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R", + kinetics = SurfaceArrheniusBM(A=(7.35336e+19,'m^2/(mol*s)'), n=-0.714107, w0=(399529,'J/mol'), E0=(150343,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.38113402029795895, var=24.320045408424175, Tref=1000.0, N=7, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R',), comment="""BM rule fitted to 7 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R + Total Standard Deviation in ln(k): 10.844045982812311"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R +Total Standard Deviation in ln(k): 10.844045982812311""", + longDesc = +""" +BM rule fitted to 7 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R +Total Standard Deviation in ln(k): 10.844045982812311 +""", +) + +entry( + index = 20, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C", + kinetics = SurfaceArrheniusBM(A=(2.75289e+09,'m^2/(mol*s)'), n=1.91983, w0=(384090,'J/mol'), E0=(38504.4,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 21, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C", + kinetics = SurfaceArrheniusBM(A=(5.34079e+08,'m^2/(mol*s)'), n=1.79538, w0=(384090,'J/mol'), E0=(23445.1,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_N-Sp-5O-1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 22, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C", + kinetics = SurfaceArrheniusBM(A=(7.30126e+12,'m^2/(mol*s)'), n=2.04438, w0=(384090,'J/mol'), E0=(96857.7,'J/mol'), Tmin=(303.03,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C',), comment="""BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_Sp-5O=1C +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 23, + label = "Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C", + kinetics = SurfaceArrheniusBM(A=(6.419e+19,'m^2/(mol*s)'), n=-0.69741, w0=(402102,'J/mol'), E0=(150242,'J/mol'), Tmin=(300,'K'), Tmax=(1500,'K'), uncertainty=RateUncertainty(mu=0.5470045234534795, var=27.156236446747684, Tref=1000.0, N=6, data_mean=0.0, correlation='Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C',), comment="""BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C + Total Standard Deviation in ln(k): 11.821387684460785"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C +Total Standard Deviation in ln(k): 11.821387684460785""", + longDesc = +""" +BM rule fitted to 6 training reactions at node Root_N-1R!H->N_1BrCClFIOPSSi->C_Ext-1C-R_5R!H->O_2R->H_Ext-1C-R_N-Sp-5O=1C +Total Standard Deviation in ln(k): 11.821387684460785 +""", +) +