diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index 626d8c3f79..93cccb176e 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -2,16 +2,22 @@ # 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""" +shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = """ Reaction site *1 should always be a singlet in this family. """ -template(reactants=["singletcarbene_CH"], products=["CH_C_unsaturated"], ownReverse=False) +template(reactants=["Root"], products=["CH_C_unsaturated"], ownReverse=False) reverse = "SingletCarbenefromMultipleBond" - reversible = True + +reactantNum = 1 + +productNum = 1 + +autoGenerated = True + recipe(actions=[ ['LOSE_PAIR', '*1', '1'], ['FORM_BOND', '*1', 1, '*3'], @@ -23,259 +29,208 @@ entry( index = 0, - label = "singletcarbene_CH", + label = "Root", group = """ -1 *1 C u0 p1 c0 {2,[S,D]} -2 *2 C u0 {1,[S,D]} {3,S} -3 *3 H u0 {2,S} +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 [H,F1s,Cl1s,Br1s] u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} """, kinetics = None, ) entry( index = 1, - label = "singletcarbene", + label = "CCH", group = """ -1 *1 C u0 p1 c0 +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} """, kinetics = None, ) entry( index = 2, - label = "CH", + label = "CCH_Ext-3C-R_4R!H->Br", group = """ -1 *2 C u0 {2,S} -2 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,S} +4 Br u0 {3,S} """, kinetics = None, ) entry( index = 3, - label = "fulvene_backbone", + label = "CCH_Ext-3C-R_N-4R!H->Br", 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 c0 {1,S} {4,S} -7 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,[S,D,T,B,Q]} +4 [C,O,Si,S,N,P,F,I,Cl] ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 4, - label = "benzene_backbone", + label = "CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F", 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 c0 {1,S} {5,S} -7 *3 H u0 {1,S} +1 *2 C u0 {2,S} {3,S} +2 *3 H u0 r0 {1,S} +3 *1 C u0 p1 c0 {1,S} {4,[S,D,T,B,Q]} +4 F ux {3,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 5, - label = "CsJ2-C", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F", group = """ -1 *1 C u0 p1 c0 {2,S} -2 *2 C u0 {1,S} {3,S} -3 *3 H u0 {2,S} +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,S} +4 [C,Cl] u0 {3,S} """, kinetics = None, ) entry( index = 6, - label = "CdJ2=C", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing", group = """ -1 *1 C u0 p1 c0 {2,D} -2 *2 C u0 {1,D} {3,S} -3 *3 H u0 {2,S} +1 *2 C u0 r1 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,S} +4 C u0 {3,S} """, kinetics = None, ) entry( index = 7, - label = "CdJ2", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C", group = """ -1 *1 C2d u0 p1 c0 +1 *2 C u0 r1 {2,S} {3,[S,D]} {5,S} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,S} +4 C u0 {3,S} +5 C u0 {1,S} """, kinetics = None, ) entry( index = 8, - label = "CsJ2H", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R", group = """ -1 *1 C2s u0 p1 c0 {2,S} -2 H u0 {1,S} +1 *2 C u0 r1 {2,S} {3,[S,D]} {5,S} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 r1 {1,[S,D]} {4,S} +4 C u0 r1 {3,S} +5 C u0 r1 {1,S} {6,[S,D,T,B,Q]} {7,[S,D,T,B,Q]} +6 R!H ux {5,[S,D,T,B,Q]} +7 R!H ux {5,[S,D,T,B,Q]} """, kinetics = None, ) entry( index = 9, - label = "CsJ2C", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C", group = """ -1 *1 C2s u0 p1 c0 {2,S} -2 C u0 {1,S} +1 *2 C u0 r1 {2,S} {3,[S,D]} {5,[B,D,T,Q]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,S} +4 C u0 {3,S} +5 C u0 {1,[B,D,T,Q]} """, kinetics = None, ) entry( index = 10, - label = "CsJ2(CsC)", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl", group = """ -1 *1 C2s u0 p1 c0 {2,S} -2 Cs u0 {1,S} {3,S} -3 C u0 {2,S} +1 *2 C u0 r1 {2,S} {3,[S,D]} {5,D} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 r1 {1,[S,D]} {4,S} +4 C u0 r1 {3,S} {6,S} +5 C u0 r1 {1,D} +6 C u0 r1 {4,S} """, kinetics = None, ) entry( index = 11, - label = "CsJ2(C=C)", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl", group = """ -1 *1 C2s u0 p1 c0 {2,S} -2 Cd u0 {1,S} {3,D} -3 C u0 {2,D} +1 *2 C u0 r1 {2,S} {3,[S,D]} {5,D} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 r1 {1,[S,D]} {4,S} +4 C u0 r1 {3,S} {6,[B,D,T,Q]} +5 C u0 r1 {1,D} +6 C u0 r1 {4,[B,D,T,Q]} """, kinetics = None, ) entry( index = 12, - label = "CdH2", + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 H u0 {1,S} +1 *2 C u0 r0 {2,S} {3,[S,D]} +2 *3 H u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} {4,S} +4 [C,Cl] u0 {3,S} """, kinetics = None, ) entry( index = 13, - label = "CdHC", + label = "CCY", group = """ -1 *2 Cd u0 {2,S} {3,S} -2 *3 H u0 {1,S} -3 C u0 {1,S} -""", - kinetics = None, -) - -entry( - index = 14, - 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, -) - -entry( - index = 15, - 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, -) - -entry( - index = 16, - 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, -) - -entry( - index = 17, - 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, -) - -entry( - index = 18, - label = "CH=C", - group = -""" -1 *2 Cd u0 {2,S} {3,D} -2 *3 H u0 {1,S} -3 C u0 {1,D} +1 *2 C u0 {2,S} {3,[S,D]} +2 *3 [F1s,Cl1s,Br1s] u0 {1,S} +3 *1 C u0 p1 c0 {1,[S,D]} """, kinetics = None, ) 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 +L1: Root + L2: CCH + L3: CCH_Ext-3C-R_4R!H->Br + L3: CCH_Ext-3C-R_N-4R!H->Br + L4: CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F + L4: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F + L5: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing + L6: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C + L7: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R + L6: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C + L7: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl + L7: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl + L5: CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing + L2: CCY """ ) diff --git a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py index b8a170f5ea..e80d7c5c42 100644 --- a/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py +++ b/input/kinetics/families/Singlet_Carbene_Intra_Disproportionation/rules.py @@ -2,7 +2,217 @@ # 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""" +shortDesc = "Convert a singlet carbene to a closed-shell molecule through a concerted 1,2-H shift + 1,2-bond formation" +longDesc = """ Reaction site *1 should always be a singlet in this family. """ +entry( + index = 1, + label = "Root", + kinetics = ArrheniusBM(A=(1.79864e+17,'s^-1'), n=-1.47793, w0=(548.25,'kJ/mol'), E0=(114.78,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5549334436695161, var=16.974171373432917, Tref=1000.0, N=8, data_mean=0.0, correlation='Root',), comment="""BM rule fitted to 8 training reactions at node Root + Total Standard Deviation in ln(k): 9.653758030260164"""), + rank = 11, + shortDesc = """BM rule fitted to 8 training reactions at node Root +Total Standard Deviation in ln(k): 9.653758030260164""", + longDesc = +""" +BM rule fitted to 8 training reactions at node Root +Total Standard Deviation in ln(k): 9.653758030260164 +""", +) + +entry( + index = 2, + label = "CCH", + kinetics = ArrheniusBM(A=(1.20443e+17,'s^-1'), n=-1.43042, w0=(539,'kJ/mol'), E0=(113.022,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.514991623114097, var=15.884634944160005, Tref=1000.0, N=7, data_mean=0.0, correlation='CCH',), comment="""BM rule fitted to 7 training reactions at node CCH + Total Standard Deviation in ln(k): 9.28392726413843"""), + rank = 11, + shortDesc = """BM rule fitted to 7 training reactions at node CCH +Total Standard Deviation in ln(k): 9.28392726413843""", + longDesc = +""" +BM rule fitted to 7 training reactions at node CCH +Total Standard Deviation in ln(k): 9.28392726413843 +""", +) + +entry( + index = 3, + label = "CCH_Ext-3C-R_4R!H->Br", + kinetics = ArrheniusBM(A=(5e+12,'s^-1'), n=4.22455e-09, w0=(539,'kJ/mol'), E0=(101.409,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_4R!H->Br',), comment="""BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_4R!H->Br + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_4R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_4R!H->Br +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 4, + label = "CCH_Ext-3C-R_N-4R!H->Br", + kinetics = ArrheniusBM(A=(1.18269e+17,'s^-1'), n=-1.42952, w0=(539,'kJ/mol'), E0=(112.965,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5517143818398826, var=16.398565006535087, Tref=1000.0, N=6, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br',), comment="""BM rule fitted to 6 training reactions at node CCH_Ext-3C-R_N-4R!H->Br + Total Standard Deviation in ln(k): 9.504420141194425"""), + rank = 11, + shortDesc = """BM rule fitted to 6 training reactions at node CCH_Ext-3C-R_N-4R!H->Br +Total Standard Deviation in ln(k): 9.504420141194425""", + longDesc = +""" +BM rule fitted to 6 training reactions at node CCH_Ext-3C-R_N-4R!H->Br +Total Standard Deviation in ln(k): 9.504420141194425 +""", +) + +entry( + index = 5, + label = "CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F", + kinetics = ArrheniusBM(A=(3.33334e+12,'s^-1'), n=-1.40567e-07, w0=(539,'kJ/mol'), E0=(154.384,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F',), comment="""BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_4CClFINOPSSi->F +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 6, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F", + kinetics = ArrheniusBM(A=(1.74721e+17,'s^-1'), n=-1.47908, w0=(539,'kJ/mol'), E0=(113.052,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.51192054127672, var=16.166971379645908, Tref=1000.0, N=5, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F',), comment="""BM rule fitted to 5 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F + Total Standard Deviation in ln(k): 9.346905902058813"""), + rank = 11, + shortDesc = """BM rule fitted to 5 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F +Total Standard Deviation in ln(k): 9.346905902058813""", + longDesc = +""" +BM rule fitted to 5 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F +Total Standard Deviation in ln(k): 9.346905902058813 +""", +) + +entry( + index = 7, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing", + kinetics = ArrheniusBM(A=(2.22161e+17,'s^-1'), n=-1.50998, w0=(539,'kJ/mol'), E0=(113.127,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=-0.5018375041037424, var=16.310967916345923, Tref=1000.0, N=4, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing',), comment="""BM rule fitted to 4 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing + Total Standard Deviation in ln(k): 9.357389599918276"""), + rank = 11, + shortDesc = """BM rule fitted to 4 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing +Total Standard Deviation in ln(k): 9.357389599918276""", + longDesc = +""" +BM rule fitted to 4 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing +Total Standard Deviation in ln(k): 9.357389599918276 +""", +) + +entry( + index = 8, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(4.03468e+20,'s^-1'), n=-2.18552, w0=(539,'kJ/mol'), E0=(146.145,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.5822770821690705, var=6.058307656543806, Tref=1000.0, N=2, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C + Total Standard Deviation in ln(k): 6.3973884227859665"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 6.3973884227859665""", + longDesc = +""" +BM rule fitted to 2 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C +Total Standard Deviation in ln(k): 6.3973884227859665 +""", +) + +entry( + index = 9, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R", + kinetics = ArrheniusBM(A=(8.067e+10,'s^-1'), n=0.649, w0=(539,'kJ/mol'), E0=(123.553,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R',), comment="""BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-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 CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_Sp-5R!H-1C_Ext-5R!H-R_Ext-5R!H-R +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 10, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C", + kinetics = ArrheniusBM(A=(7.26313e-09,'s^-1'), n=5.53373, w0=(539,'kJ/mol'), E0=(4.64464,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.525240051516825, var=52.082221049180056, Tref=1000.0, N=2, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C',), comment="""BM rule fitted to 2 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C + Total Standard Deviation in ln(k): 15.787473340914588"""), + rank = 11, + shortDesc = """BM rule fitted to 2 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 15.787473340914588""", + longDesc = +""" +BM rule fitted to 2 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C +Total Standard Deviation in ln(k): 15.787473340914588 +""", +) + +entry( + index = 11, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl", + kinetics = ArrheniusBM(A=(1.61832e+16,'s^-1'), n=-0.885455, w0=(539,'kJ/mol'), E0=(106.175,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl',), comment="""BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_Sp-6R!H-4CCl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 12, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl", + kinetics = ArrheniusBM(A=(4.66894e+13,'s^-1'), n=-1.27142, w0=(539,'kJ/mol'), E0=(76.0866,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl',), comment="""BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_1C-inRing_Ext-4CCl-R_Ext-5R!H-R_N-Sp-5R!H-1C_Ext-5R!H-R_Ext-6R!H-R_N-Sp-6R!H-4CCl +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 13, + label = "CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing", + kinetics = ArrheniusBM(A=(3.33333e+12,'s^-1'), n=8.2394e-08, w0=(539,'kJ/mol'), E0=(130.615,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing',), comment="""BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCH_Ext-3C-R_N-4R!H->Br_N-4CClFINOPSSi->F_N-1C-inRing +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) + +entry( + index = 14, + label = "CCY", + kinetics = ArrheniusBM(A=(1.91033e+10,'s^-1'), n=0.827, w0=(613,'kJ/mol'), E0=(219.153,'kJ/mol'), Tmin=(300,'K'), Tmax=(2000,'K'), uncertainty=RateUncertainty(mu=0.0, var=33.13686319048999, Tref=1000.0, N=1, data_mean=0.0, correlation='CCY',), comment="""BM rule fitted to 1 training reactions at node CCY + Total Standard Deviation in ln(k): 11.540182761524994"""), + rank = 11, + shortDesc = """BM rule fitted to 1 training reactions at node CCY +Total Standard Deviation in ln(k): 11.540182761524994""", + longDesc = +""" +BM rule fitted to 1 training reactions at node CCY +Total Standard Deviation in ln(k): 11.540182761524994 +""", +) +