diff --git a/input/kinetics/families/1+2_Cycloaddition/training/reactions.py b/input/kinetics/families/1+2_Cycloaddition/training/reactions.py index 2eef9f6d43..8f55e1c946 100644 --- a/input/kinetics/families/1+2_Cycloaddition/training/reactions.py +++ b/input/kinetics/families/1+2_Cycloaddition/training/reactions.py @@ -149,7 +149,7 @@ label = "CH2 + C2H2 <=> C3H4", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.77e+15, 'cm^3/(mol*s)'), + A = (1.06e+15, 'cm^3/(mol*s)'), n = -0.662, Ea = (0.157737, 'kJ/mol'), T0 = (1, 'K'), @@ -157,10 +157,11 @@ Tmax = (2000, 'K'), ), rank = 5, - shortDesc = u"""Polino [carbene,acetylene]""", + shortDesc = u"""Polino et al. J. Phys. Chem. A 2013, 117, 12677−12692.""", longDesc = u""" -Converted to training reaction from rate rule: carbene;mb_tb_unsub +Daniela Polino, Stephen J. Klippenstein, Lawrence B. Harding, and Yuri Georgievskii,Predictive Theory for the Addition and Insertion Kinetics of 1CH2 +Reacting with Unsaturated Hydrocarbons, J. Phys. Chem. A 2013, 117, 12677−12692. """, ) diff --git a/input/kinetics/families/Disproportionation/training/dictionary.txt b/input/kinetics/families/Disproportionation/training/dictionary.txt index fc54d39c65..c9fa603661 100644 --- a/input/kinetics/families/Disproportionation/training/dictionary.txt +++ b/input/kinetics/families/Disproportionation/training/dictionary.txt @@ -80,6 +80,13 @@ multiplicity 2 3 H u0 p0 c0 {1,S} 4 *4 H u0 p0 c0 {1,S} +CH3_r1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + H multiplicity 2 1 *1 H u1 p0 c0 diff --git a/input/kinetics/families/Disproportionation/training/reactions.py b/input/kinetics/families/Disproportionation/training/reactions.py index a0c708274e..029b7a1b79 100644 --- a/input/kinetics/families/Disproportionation/training/reactions.py +++ b/input/kinetics/families/Disproportionation/training/reactions.py @@ -159,7 +159,7 @@ entry( index = 5, - label = "CH3 + C2H5 <=> CH4 + C2H4", + label = "CH3_r1 + C2H5 <=> CH4 + C2H4", degeneracy = 3.0, kinetics = Arrhenius( A = (6.57e+14, 'cm^3/(mol*s)', '*|/', 1.1), @@ -636,7 +636,7 @@ entry( index = 20, - label = "CH3 + C3H7-2 <=> CH4 + C3H6-2", + label = "CH3_r1 + C3H7-2 <=> CH4 + C3H6-2", degeneracy = 2.0, kinetics = Arrhenius( A = (2.3e+13, 'cm^3/(mol*s)', '*|/', 1.7), @@ -1151,7 +1151,7 @@ entry( index = 37, - label = "CH3 + C4H9-2 <=> CH4 + C4H8-2", + label = "CH3_r1 + C4H9-2 <=> CH4 + C4H8-2", degeneracy = 1.0, kinetics = Arrhenius( A = (6.02e+12, 'cm^3/(mol*s)', '*|/', 2), @@ -1457,7 +1457,7 @@ entry( index = 46, - label = "CH3 + C3H5-2 <=> CH4 + C3H4", + label = "CH3_r1 + C3H5-2 <=> CH4 + C3H4", degeneracy = 1.0, kinetics = Arrhenius( A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 3), @@ -1814,7 +1814,7 @@ entry( index = 57, - label = "CH3O + CH3 <=> CH4 + CH2O", + label = "CH3O + CH3_r1 <=> CH4 + CH2O", degeneracy = 1.0, kinetics = Arrhenius( A = (8.49e+13, 'cm^3/(mol*s)'), @@ -2606,7 +2606,7 @@ entry( index = 88, - label = "H2N2 + CH3 <=> CH4 + HN2", + label = "H2N2 + CH3_r1 <=> CH4 + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -2738,7 +2738,7 @@ entry( index = 94, - label = "H3N2 + CH3 <=> CH4 + H2N2-2", + label = "H3N2 + CH3_r1 <=> CH4 + H2N2-2", degeneracy = 2.0, kinetics = Arrhenius( A = (1.64e+06, 'cm^3/(mol*s)'), @@ -2894,7 +2894,7 @@ entry( index = 101, - label = "H2NO + CH3 <=> CH4 + HNO-2", + label = "H2NO + CH3_r1 <=> CH4 + HNO-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -3050,7 +3050,7 @@ entry( index = 108, - label = "H2NO-3 + CH3 <=> CH4 + HNO-3", + label = "H2NO-3 + CH3_r1 <=> CH4 + HNO-3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.6e+06, 'cm^3/(mol*s)'), @@ -3186,7 +3186,7 @@ entry( index = 114, - label = "CH3 + CH2N <=> CH4 + CHN", + label = "CH3_r1 + CH2N <=> CH4 + CHN", degeneracy = 2.0, kinetics = Arrhenius( A = (1.62e+06, 'cm^3/(mol*s)'), @@ -3362,7 +3362,7 @@ entry( index = 122, - label = "CH2N-3 + CH3 <=> CH4 + CHN-2", + label = "CH2N-3 + CH3_r1 <=> CH4 + CHN-2", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -3450,7 +3450,7 @@ entry( index = 126, - label = "CH4N + CH3 <=> CH4 + CH3N-2", + label = "CH4N + CH3_r1 <=> CH4 + CH3N-2", degeneracy = 3.0, kinetics = Arrhenius( A = (7.2e+06, 'cm^3/(mol*s)'), @@ -3538,7 +3538,7 @@ entry( index = 130, - label = "CH3 + CH4N-2 <=> CH4 + CH3N-3", + label = "CH3_r1 + CH4N-2 <=> CH4 + CH3N-3", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -3607,7 +3607,7 @@ entry( index = 133, - label = "CH3 + CH2NO <=> CH4 + CHNO", + label = "CH3_r1 + CH2NO <=> CH4 + CHNO", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 1c85b39c90..689440c341 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -21,14 +21,19 @@ entry( index = 0, label = "X_H_or_Xrad_H_Xbirad_H_Xtrirad_H", - group = "OR{Xtrirad_H, Xbirad_H, Xrad_H, X_H}", + group = """ +1 *1 R u[0,1,2,3] {2,S} +2 *2 H u0 {1,S} +""", kinetics = None, ) entry( index = 1, label = "Y_rad_birad_trirad_quadrad", - group = "OR{Y_rad, Y_1centerbirad, Y_1centertrirad, Y_1centerquadrad}", + group = """ +1 *3 R u[1,2,3,4] +""", kinetics = None, ) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index a99c5c44aa..d7869083d4 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -251,20 +251,6 @@ CH3N-2 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {1,S} -CH3_p1 -multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - -CH3_r3 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - C5H11 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -1164,14 +1150,21 @@ H3NO-2 4 H u0 p0 c0 {2,S} 5 *2 H u0 p0 c0 {1,S} -CH4b +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} + +CH4_r12 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -CH4p +CH4_p23 1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} @@ -1285,13 +1278,6 @@ multiplicity 2 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,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} - C3H7O2 multiplicity 2 1 O u0 p2 c0 {2,S} {3,S} @@ -2075,11 +2061,16 @@ H2S 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} -H2O +H2O_r12 1 *1 O u0 p2 c0 {2,S} {3,S} 2 *2 H u0 p0 c0 {1,S} 3 H u0 p0 c0 {1,S} +H2O_p23 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + C4H10b 1 *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} @@ -2413,6 +2404,14 @@ multiplicity 2 5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {2,S} +H3N2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 *3 N u1 p1 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + C6H6-2 1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} 2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} @@ -2594,6 +2593,27 @@ C4H8-8 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +CH3_r12 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} + +CH3_r3 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH3_p1 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + CH3_p23 multiplicity 2 1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -3243,12 +3263,6 @@ NH3_p23 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -NH3_r -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - N2H2(T)_r3 multiplicity 3 1 *3 N u1 p1 c0 {2,S} {3,S} @@ -3332,13 +3346,6 @@ multiplicity 3 3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} -H2NN(T)_p1 -multiplicity 3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *1 N u2 p1 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} - CH3 multiplicity 2 1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} @@ -3858,6 +3865,11 @@ multiplicity 2 1 *3 O u1 p2 c0 {2,S} 2 *2 H u0 p0 c0 {1,S} +OH_r3 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + SH_p1 multiplicity 2 1 *1 S u1 p2 c0 {2,S} @@ -4000,10 +4012,17 @@ H2N2 3 *2 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {2,S} -OH -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} +H2N2-2 +1 *3 N u0 p1 c0 {2,D} {3,S} +2 N u0 p1 c0 {1,D} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H2N2-3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} C2H5OS multiplicity 2 @@ -4475,6 +4494,24 @@ C6H12O2-4 19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} +NH2 +multiplicity 2 +1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +NH3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +NH3_r12 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + C3H6S 1 S u0 p2 c0 {4,D} 2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index fb4f232de5..efdbe6a448 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -21,7 +21,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -56,7 +56,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -91,7 +91,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -126,7 +126,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -161,7 +161,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -188,7 +188,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -215,7 +215,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -242,7 +242,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -269,7 +269,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -296,7 +296,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -309,10 +309,10 @@ electronic spin multiplicity was 1 for CH2O and iso-butene; the electronic spin multiplicity for all others was 2. There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. """, @@ -332,7 +332,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -360,7 +360,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -388,7 +388,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -416,7 +416,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -444,7 +444,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -472,7 +472,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -500,7 +500,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -532,7 +532,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -564,7 +564,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -592,7 +592,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -620,7 +620,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -652,7 +652,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -684,7 +684,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -712,7 +712,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -740,7 +740,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -772,7 +772,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -800,7 +800,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -828,7 +828,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -856,7 +856,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -884,7 +884,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -912,7 +912,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -940,7 +940,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -968,7 +968,7 @@ ), rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" SSM CBS-QB3 calculations w/RRHO. @@ -996,7 +996,7 @@ ), rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" SSM CBS-QB3 calculations w/RRHO. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -1026,7 +1026,7 @@ ), rank = 10, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" SSM CBS-QB3 calculations w/RRHO. The rate rule is valid in a range of temperature from 300 -2000 K. @@ -1042,36 +1042,6 @@ """, ) -entry( - index = 35, - label = "H2O2 + C4H7-5 <=> HO2 + C4H8-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2, 'cm^3/(mol*s)'), - n = 3.52, - Ea = (-7.48, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) -""", -) - entry( index = 36, label = "H2O2 + C4H7O-2 <=> HO2 + C4H8O-2", @@ -1086,7 +1056,7 @@ ), rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = u""" Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 @@ -1121,7 +1091,7 @@ ), rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = u""" Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -1156,7 +1126,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -1200,7 +1170,7 @@ ), rank = 5, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = u""" MHS CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 @@ -1235,7 +1205,7 @@ ), rank = 5, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = + longDesc = u""" MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O @@ -1263,7 +1233,7 @@ ), rank = 5, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -1283,7 +1253,7 @@ entry( index = 42, - label = "C3H6O-3 + OH <=> C3H5O-3 + H2O", + label = "C3H6O-3 + OH_r3 <=> C3H5O-3 + H2O_p23", degeneracy = 6.0, kinetics = Arrhenius( A = (132.6, 'cm^3/(mol*s)'), @@ -1295,7 +1265,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)C + OH --> CJC(=O)C + H2O @@ -1313,7 +1283,7 @@ entry( index = 43, - label = "C4H8O-4 + OH <=> C4H7O-4 + H2O", + label = "C4H8O-4 + OH_r3 <=> C4H7O-4 + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (399, 'cm^3/(mol*s)'), @@ -1325,7 +1295,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)CC + OH --> CJC(=O)CC + H2O @@ -1343,7 +1313,7 @@ entry( index = 44, - label = "C4H8O-5 + OH <=> C4H7O-5 + H2O", + label = "C4H8O-5 + OH_r3 <=> C4H7O-5 + H2O_p23", degeneracy = 2.0, kinetics = Arrhenius( A = (236, 'cm^3/(mol*s)'), @@ -1355,7 +1325,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)CC + OH --> CC(=)CJC + H2O @@ -1373,7 +1343,7 @@ entry( index = 45, - label = "C4H8O-6 + OH <=> C4H7O-6 + H2O", + label = "C4H8O-6 + OH_r3 <=> C4H7O-6 + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (1.35, 'cm^3/(mol*s)'), @@ -1385,7 +1355,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)CC + OH --> CC(=O)CCJ + H2O @@ -1403,7 +1373,7 @@ entry( index = 46, - label = "C5H10O + OH <=> C5H9O + H2O", + label = "C5H10O + OH_r3 <=> C5H9O + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (2568, 'cm^3/(mol*s)'), @@ -1415,7 +1385,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)C(C)C + OH --> CJC(=O)C(C)C @@ -1433,7 +1403,7 @@ entry( index = 47, - label = "C5H10O-2 + OH <=> C5H9O-2 + H2O", + label = "C5H10O-2 + OH_r3 <=> C5H9O-2 + H2O_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (4920, 'cm^3/(mol*s)'), @@ -1445,7 +1415,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)C(C)C + OH --> CC(=O)CJ(C)C @@ -1463,7 +1433,7 @@ entry( index = 48, - label = "C5H10O-3 + OH <=> C5H9O-3 + H2O", + label = "C5H10O-3 + OH_r3 <=> C5H9O-3 + H2O_p23", degeneracy = 6.0, kinetics = Arrhenius( A = (15.54, 'cm^3/(mol*s)'), @@ -1475,7 +1445,7 @@ ), rank = 5, shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", - longDesc = + longDesc = u""" CC(=O)C(C)C + OH --> CC(=O)C(C)CJ + H2O @@ -1493,7 +1463,7 @@ entry( index = 49, - label = "C4H10O-4 + OH <=> H2O + C4H9O-4", + label = "C4H10O-4 + OH_r3 <=> H2O_p23 + C4H9O-4", degeneracy = 2.0, kinetics = Arrhenius( A = (3610, 'cm^3/(mol*s)'), @@ -1505,7 +1475,7 @@ ), rank = 10, shortDesc = u"""Zador CCSD(T) calc""", - longDesc = + longDesc = u""" Rate comes from quantum calculation by J. Zador at CCSD(T) level [ This rate was obtained by personal communication as of Sept 2012] @@ -1514,7 +1484,7 @@ entry( index = 50, - label = "CH4b + SH <=> CH3_p1 + H2S", + label = "CH4_r12 + SH <=> CH3_p1 + H2S", degeneracy = 4.0, kinetics = Arrhenius( A = (469, 'cm^3/(mol*s)'), @@ -1526,7 +1496,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1547,7 +1517,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1568,7 +1538,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1589,7 +1559,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1610,7 +1580,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1631,7 +1601,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1652,7 +1622,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1673,28 +1643,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - 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 -""", -) - -entry( - index = 58, - label = "C4H8-6 + SH <=> CH2CCH2CH3 + H2S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (162, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (36.5, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1715,7 +1664,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1736,7 +1685,7 @@ ), rank = 10, shortDesc = u"""Glarborg CBS-QB3 calc""", - longDesc = + 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 @@ -1757,7 +1706,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" k8 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory @@ -1779,7 +1728,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" k13 in S. Xu, M.C. Lin, Proceedings of the Combustion Institute, 2009, 32, 99-106, doi: 10.1016/j.proci.2008.07.011 Done at the CCSD(T)/6-311+G(3df,2p)//CCSD/6-311++G(d,p) level of theory @@ -1794,7 +1743,7 @@ kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, @@ -1814,7 +1763,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" P. Raghunath, Y.H. Lin, M.C. Lin, Computational and Theoretical Chemistry, 2014, 1046, 73-80, doi: 10.1016/j.comptc.2014.07.011 calculations done at the CCSD(T)/CBS//CCSD level of theoty, @@ -1824,7 +1773,7 @@ entry( index = 65, - label = "HNCN + OH <=> H2O_p + NCN", + label = "HNCN + OH_r3 <=> H2O_p23 + NCN", degeneracy = 1.0, kinetics = Arrhenius( A = (104000, 'cm^3/(mol*s)'), @@ -1836,7 +1785,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" k7 in: S. Xu, M.C. Lin, J. Phys. Chem. A, 2007, 111, 6730-6740, doi: 10.1021/jp069038+ Done at the CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df,2p) level of theory @@ -1845,7 +1794,7 @@ entry( index = 66, - label = "NH3_r + NO <=> NH2_p1 + HNO_p", + label = "NH3_r12 + NO <=> NH2_p1 + HNO_p", degeneracy = 3.0, kinetics = Arrhenius( A = (1.04e+07, 'cm^3/(mol*s)'), @@ -1857,7 +1806,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" A.M. Mebel, E.W.G. Diau, M.C. Lin, K.Morokuma, J. Phys. Chem., 1996, 100, 7517-7525, doi: 10.1021/jp953644f k1 on p. 7519 @@ -1882,7 +1831,7 @@ entry( index = 68, - label = "NH2_r3 + CH4b <=> NH3_p23 + CH3_p1", + label = "NH2_r3 + CH4_r12 <=> NH3_p23 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (13600, 'cm^3/(mol*s)'), @@ -1894,7 +1843,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 k2 on p. 232 @@ -1904,7 +1853,7 @@ entry( index = 69, - label = "NH2_r3 + H2O <=> NH3_p23 + OH_p1", + label = "NH2_r3 + H2O_r12 <=> NH3_p23 + OH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (2.62e+13, 'cm^3/(mol*s)'), @@ -1916,7 +1865,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" A.M. Mebel, L.V. Moskaleva, M.C. Lin, J. Molec. Struc. (Theochem), 1999, 461-462, 223-238, doi: 10.1016/S0166-1280(98)00423-0 k4 on p. 233 @@ -1940,7 +1889,7 @@ ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" J. Peng, X. Hu, P. Marshall, J. Phys. Chem. A, 1999, 103, 5307-5311, doi: 10.1021/jp984242l Combined experimental (298-598 K) and computational calculation at the QCISD(T)/6-311+G(3df,2p) level @@ -1962,37 +1911,16 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" C.R. Zhou, K. Sendt, B.S. Haynes, J. Phys. Chem. A, 2008, 112, 3239-3247, doi: 10.1021/jp710488d calculations done at the MRCI/aug-cc-pV(Q+d)Z//MRCI/aug-cc-pVTZ level of theory """, ) -entry( - index = 72, - label = "H2 + S_rad <=> SH + H_p", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.58e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (19700, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (2740, 'K'), - Tmax = (3570, 'K'), - ), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - 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 -""", -) - entry( index = 73, - label = "CH4b + S_rad <=> SH + CH3_p1", + label = "CH4_r12 + S_rad <=> SH + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (2.04e+14, 'cm^3/(mol*s)'), @@ -2004,7 +1932,7 @@ ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube @@ -2026,7 +1954,7 @@ ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube @@ -2048,7 +1976,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -2069,7 +1997,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -2090,7 +2018,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -2111,7 +2039,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -2132,7 +2060,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" K. Sendt, M. Jazbec, B.S. Haynes, Proceedings of the Combustion Institute, 2002, 29, 2439-2446, doi: 10.1016/S1540-7489(02)80297-8 TST @@ -2153,7 +2081,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + 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 G2 and BAC-MP4 @@ -2174,7 +2102,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" M.R. Soto, M. Page, J. Chem. Phys., 1992, 97, 7287, doi: 10.1063/1.463501 calculations done at the CASSCF//(CASSCF and CISD) levels of theory @@ -2195,7 +2123,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" J.W. Boughton, S. Kristyan, M.C. Lin, Chemical Physics, 1997, 214(2-3), 219-227, doi: 10.1016/S0301-0104(96)00313-8 CTST @@ -2216,7 +2144,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" Z.F. Xu, M.C. Lin, Int. J. Chem. Kin., 2004, 36(4), 205-215, doi: 10.1002/kin.10178 calculations done at the G2M//BH&HLYP/6-311G(d, p) level of theory @@ -2237,7 +2165,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + 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 @@ -2247,7 +2175,7 @@ entry( index = 85, - label = "HNO3_r + OH <=> H2O_p + NO3_p", + label = "HNO3_r + OH_r3 <=> H2O_p23 + NO3_p", degeneracy = 1.0, kinetics = Arrhenius( A = (8.73, 'cm^3/(mol*s)'), @@ -2259,7 +2187,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" W.S. Xia, M.C. Lin, J. Chem. Phys., 2001, 114, 4522-4532, doi: 10.1063/1.1337061 calculations done at the B3LYP/6-311G(d,p)//B3LYP/6-311G(d,p) level of theory @@ -2275,12 +2203,12 @@ n = 1.47, Ea = (7550, 'cal/mol'), T0 = (1, 'K'), - Tmin = (500, 'K'), + Tmin = (575, 'K'), Tmax = (2500, 'K'), ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on 5 different experimental studies @@ -2301,7 +2229,7 @@ ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on experimental studies @@ -2310,7 +2238,7 @@ entry( index = 88, - label = "HCN_r + OH <=> CN_p + H2O_p", + label = "HCN_r + OH_r3 <=> CN_p + H2O_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (3.8e+14, 'cm^3/(mol*s)'), @@ -2322,7 +2250,7 @@ ), rank = 1, shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = + longDesc = u""" W. Tsang, J.T. Herron, Journal of Physical and Chemical Reference Data, 1991, 20, 609, doi: 10.1063/1.555890 Review and reccomendation, based on experimental studies @@ -2343,7 +2271,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a Table 5, R1 @@ -2365,7 +2293,7 @@ ), rank = 4, shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", - longDesc = + longDesc = u""" WK.E. Kerr, I.M. Alecu, K.M. Thompson, Y. Gao, P. Marshall, J. Phys. CHem. A, 2015, 119, 7352-7360, doi: 10.1021/jp512966a Table 5, R2 @@ -2387,7 +2315,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R2) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2409,7 +2337,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R3a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2431,7 +2359,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R3b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2453,7 +2381,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R4a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2475,7 +2403,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R4b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2497,7 +2425,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R5a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2519,7 +2447,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R5b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2541,7 +2469,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R6) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2563,7 +2491,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R7a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2585,7 +2513,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R7b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2607,7 +2535,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R8) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2629,7 +2557,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R9) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2651,7 +2579,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R10) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2673,7 +2601,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R11a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2695,7 +2623,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R11b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2717,7 +2645,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R13) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2739,7 +2667,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R12) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2761,7 +2689,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R14) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2783,7 +2711,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R15) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2805,7 +2733,7 @@ ), rank = 5, shortDesc = u"""CBS-QB3""", - longDesc = + longDesc = u""" (R16) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, @@ -2827,7 +2755,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2848,7 +2776,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2869,7 +2797,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2878,7 +2806,7 @@ entry( index = 114, - label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", + label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (6e+12, 'cm^3/(mol*s)'), @@ -2890,7 +2818,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2899,7 +2827,7 @@ entry( index = 115, - label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", + label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4_p23", degeneracy = 2.0, kinetics = Arrhenius( A = (1.23e+13, 'cm^3/(mol*s)'), @@ -2911,7 +2839,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2920,7 +2848,7 @@ entry( index = 116, - label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", + label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4_p23", degeneracy = 2.0, kinetics = Arrhenius( A = (2.23e+12, 'cm^3/(mol*s)'), @@ -2932,7 +2860,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2953,7 +2881,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2974,7 +2902,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -2995,7 +2923,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 @@ -3004,7 +2932,7 @@ entry( index = 120, - label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", + label = "CH3CH2NH2_1 + OH_r3 <=> CH2CH2NH2 + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (794, 'cm^3/(mol*s)'), @@ -3016,7 +2944,7 @@ ), rank = 5, shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = u""" S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -3028,7 +2956,7 @@ entry( index = 121, - label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", + label = "CH3CH2NH2_2 + OH_r3 <=> CH3CHNH2 + H2O_p23", degeneracy = 2.0, kinetics = Arrhenius( A = (328000, 'cm^3/(mol*s)'), @@ -3040,7 +2968,7 @@ ), rank = 5, shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = u""" S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -3052,7 +2980,7 @@ entry( index = 122, - label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", + label = "CH3CH2NH2_3 + OH_r3 <=> CH3CH2NH + H2O_p23", degeneracy = 2.0, kinetics = Arrhenius( A = (112000, 'cm^3/(mol*s)'), @@ -3064,7 +2992,7 @@ ), rank = 5, shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", - longDesc = + longDesc = u""" S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" @@ -3088,7 +3016,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 """, @@ -3096,7 +3024,7 @@ entry( index = 124, - label = "N2H4_r12 + CH3_r3 <=> N2H3_p1 + CH4", + label = "N2H4_r12 + CH3_r3 <=> N2H3_p1 + CH4_p23", degeneracy = 4.0, kinetics = Arrhenius( A = (17.7, 'cm^3/(mol*s)'), @@ -3108,7 +3036,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 """, @@ -3128,7 +3056,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 """, @@ -3148,7 +3076,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 """, @@ -3168,7 +3096,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: Ethylamine""", - longDesc = + longDesc = u""" CBS-QB3 """, @@ -3176,7 +3104,7 @@ entry( index = 128, - label = "NH_r3 + CH4b <=> NH2_p23 + CH3_p1", + label = "NH_r3 + CH4_r12 <=> NH2_p23 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (9e+13, 'cm^3/(mol*s)', '*|/', 1.5), @@ -3188,7 +3116,7 @@ ), rank = 1, shortDesc = u"""Wagner""", - longDesc = + longDesc = u""" Experimental measurements @@ -3213,7 +3141,7 @@ ), rank = 1, shortDesc = u"""Wagner""", - longDesc = + longDesc = u""" Experimental measurements @@ -3224,33 +3152,9 @@ """, ) -entry( - index = 130, - label = "NH_r3 + HNCO <=> NH2_p23 + NCO", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.26e+12, 'cm^3/(mol*s)'), - n = 1.82, - Ea = (99.82, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (1000, 'K'), - Tmax = (3000, 'K'), - ), - rank = 5, - shortDesc = u"""Sun""", - longDesc = -u""" -calculated at UQCISD(T)/6-311G** level -Zhen-Feng Xu and Jia-Zhong Sun -Theoretical Study on the Reaction Path and Variational Rate Constant of the Reaction HNCO + NH => NCO + NH2 -J. Phys. Chem. A, 1998, 102 (7), pp 1194-1199 -DOI: 10.1021/jp972959n -""", -) - entry( index = 131, - label = "Cl + CH4b <=> HCl + CH3_p23", + label = "Cl + CH4_r12 <=> HCl + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.36534e-19, 'cm^3/(molecule*s)'), @@ -3260,7 +3164,7 @@ ), rank = 1, shortDesc = u"""Cl + CH4 <=> HCl + CH3""", - longDesc = + longDesc = u""" Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) @@ -3277,10 +3181,12 @@ n = 0.7, Ea = (-972.793, 'J/mol'), T0 = (1, 'K'), + Tmin = (200.0,'K'), + Tmax = (1000.0, 'K'), ), rank = 1, shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", - longDesc = + longDesc = u""" Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. @@ -3297,10 +3203,12 @@ n = 0, Ea = (748.302, 'J/mol'), T0 = (1, 'K'), + Tmin = (200.0, 'K'), + Tmax = (700.0, 'K'), ), rank = 1, shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", - longDesc = + longDesc = u""" IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K @@ -3316,10 +3224,12 @@ n = 0, Ea = (-623.585, 'J/mol'), T0 = (1, 'K'), + Tmin = (200.0, 'K'), + Tmax = (700.0, 'K'), ), rank = 1, shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", - longDesc = + longDesc = u""" IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K @@ -3327,218 +3237,89 @@ ) entry( - index = 135, - label = "Cl + C4H10 <=> HCl + C4H9", - degeneracy = 6.0, + index = 141, + label = "Cl + CH4O-2 <=> HCl + CH3O-2", + degeneracy = 1.0, kinetics = Arrhenius( - A = (9.02e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (997.737, 'J/mol'), + A = (9.65431e-19, 'cm^3/(molecule*s)'), + n = 2.5, + Ea = (30470, 'J/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", - longDesc = + rank = 5, + shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", + longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 290-600 K +Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms +Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 +300-1000 K, Theoretical Predictions """, ) entry( - index = 136, - label = "Cl + C4H10b <=> HCl + C4H9-2", - degeneracy = 4.0, + index = 143, + label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", + degeneracy = 3.0, kinetics = Arrhenius( - A = (1.21e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (-457.296, 'J/mol'), + A = (1.13e-13, 'cm^3/(molecule*s)'), + n = 0.7494, + Ea = (-374.151, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", - longDesc = + shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", + longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 290-600 K +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K """, ) entry( - index = 137, - label = "Cl + CH2O <=> HCl + HCO_r3", + index = 144, + label = "Cl + H2O_r12 <=> HCl + OH_p1", degeneracy = 2.0, kinetics = Arrhenius( - A = (8.1e-11, 'cm^3/(molecule*s)'), + A = (2.79e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (282.692, 'J/mol'), + Ea = (72086.5, 'J/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + HCHO <=> HCl + HCO""", - longDesc = -u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 200-500 K -""", -) - -entry( - index = 138, - label = "Cl + C2H4O <=> HCl + C2H3O", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", - longDesc = + rank = 5, + shortDesc = u"""Cl + H2O <=> HCl + OH""", + longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 210-340 K +Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species +Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. +210-500 K """, ) entry( - index = 139, - label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", - degeneracy = 6.0, + index = 145, + label = "Cl + H2O2 <=> HCl + HO2_r3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (1.5e-11, 'cm^3/(molecule*s)'), + A = (1.1e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (4905.54, 'J/mol'), + Ea = (8148.18, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", - longDesc = + shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", + longDesc = u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 215-440 K +Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens +Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 +260-430 K """, ) entry( - index = 140, - label = "Cl + CH4O <=> HCl + CH3O", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (623.585, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + CH3OH <=> HCl + CH2OH""", - longDesc = -u""" -IUPAC recommendation: http://iupac.pole-ether.fr -from 200-500 K -""", -) - -entry( - index = 141, - label = "Cl + CH4O-2 <=> HCl + CH3O-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.65431e-19, 'cm^3/(molecule*s)'), - n = 2.5, - Ea = (30470, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", - longDesc = -u""" -Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms -Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 -300-1000 K, Theoretical Predictions -""", -) - -entry( - index = 142, - label = "Cl + C2H6O <=> HCl + C2H5O", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.44e-10, 'cm^3/(molecule*s)'), - n = -0.089, - Ea = (-374.151, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", - longDesc = -u""" -Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K -Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. -LP-IR experiments from 295-600 K -""", -) - -entry( - index = 143, - label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.13e-13, 'cm^3/(molecule*s)'), - n = 0.7494, - Ea = (-374.151, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", - longDesc = -u""" -Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K -Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. -LP-IR experiments from 295-600 K -""", -) - -entry( - index = 144, - label = "Cl + H2O <=> HCl + OH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.79e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (72086.5, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Cl + H2O <=> HCl + OH""", - longDesc = -u""" -Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species -Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. -210-500 K -""", -) - -entry( - index = 145, - label = "Cl + H2O2 <=> HCl + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (8148.18, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", - longDesc = -u""" -Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens -Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 -260-430 K -""", -) - -entry( - index = 146, - label = "Cl + H2 <=> HCl + H", - degeneracy = 2.0, + index = 146, + label = "Cl + H2 <=> HCl + H", + degeneracy = 2.0, kinetics = Arrhenius( A = (4.59e-16, 'cm^3/(molecule*s)'), n = 1.588, @@ -3547,7 +3328,7 @@ ), rank = 1, shortDesc = u"""Cl + H2 <=> HCl + H""", - longDesc = + longDesc = u""" Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 @@ -3567,7 +3348,7 @@ ), rank = 1, shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", - longDesc = + longDesc = u""" Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -3580,14 +3361,14 @@ label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", degeneracy = 2.0, kinetics = Arrhenius( - A = (3.32e-10, 'cm^3/(molecule*s)'), + A = (3.32e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (1249.67, 'J/mol'), + Ea = (1255.2, 'J/mol'), T0 = (1, 'K'), ), rank = 1, shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", - longDesc = + longDesc = u""" Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -3607,7 +3388,7 @@ ), rank = 5, shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", - longDesc = + longDesc = u""" Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 @@ -3615,26 +3396,6 @@ """, ) -entry( - index = 150, - label = "Cl + C5H12-2 <=> HCl + C5H11", - degeneracy = 12.0, - kinetics = Arrhenius( - A = (2.79e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3849.6, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", - longDesc = -u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement -""", -) - entry( index = 151, label = "Cl + C3H4-1 <=> HCl + C3H3", @@ -3644,10 +3405,12 @@ n = 2, Ea = (4400.02, 'J/mol'), T0 = (1, 'K'), + Tmin = (292.0, 'K'), + Tmax = (850.0, 'K'), ), rank = 1, shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", - longDesc = + longDesc = u""" Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 @@ -3656,38 +3419,38 @@ ) entry( - index = 152, - label = "Cl + C5H10 <=> HCl + C5H9", - degeneracy = 10.0, + index = 160, + label = "Cl + C3H6 <=> HCl + C3H5", + degeneracy = 3.0, kinetics = Arrhenius( - A = (4.87e-10, 'cm^3/(molecule*s)'), + A = (4.9e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (2419.51, 'J/mol'), + Ea = (748.302, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", - longDesc = + shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", + longDesc = u""" -The study of chlorine atom reactions in the gas phase -Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 -298-484 K, experimental measurement +Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K +Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 +293-800 K, experimental measurement """, ) entry( - index = 153, - label = "Cl + C4H8-8 <=> HCl + C4H7-6", - degeneracy = 8.0, + index = 167, + label = "Cl + iC4H10b <=> HCl + C4H9-4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (4.25e-10, 'cm^3/(molecule*s)'), + A = (2.82e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (3449.67, 'J/mol'), + Ea = (79.8189, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", - longDesc = + shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", + longDesc = u""" Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 @@ -3696,464 +3459,152 @@ ) entry( - index = 154, - label = "Cl + C4H8O2 <=> HCl + C4H7O2", - degeneracy = 8.0, + index = 168, + label = "Cl + C3H6-4 <=> HCl + C3H5-3", + degeneracy = 6.0, kinetics = Arrhenius( - A = (2.27e-10, 'cm^3/(molecule*s)'), + A = (8.97e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (300.152, 'J/mol'), + Ea = (17289.9, 'J/mol'), T0 = (1, 'K'), ), - rank = 5, - shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", - longDesc = + rank = 1, + shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", + longDesc = u""" -Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane -Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 -292-360 K, theoretical prediction matched to experiment +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement """, ) entry( - index = 155, - label = "Cl + C6H12O2 <=> HCl + C6H11O2", + index = 169, + label = "Cl + C3H4 <=> HCl + C3H3-2", degeneracy = 3.0, kinetics = Arrhenius( - A = (1.32e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2930.02, 'J/mol'), + A = (1.41e-17, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4159.73, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", - longDesc = + shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", + longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement """, ) entry( - index = 156, - label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", - degeneracy = 2.0, + index = 170, + label = "Cl + C2H4 <=> HCl + C2H3", + degeneracy = 4.0, kinetics = Arrhenius( - A = (3.32e-11, 'cm^3/(molecule*s)'), + A = (6.19e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (1249.67, 'J/mol'), + Ea = (28269.2, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", - longDesc = + shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", + longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction +Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 +500-800 K, experimental measurement """, ) entry( - index = 157, - label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", - degeneracy = 2.0, + index = 171, + label = "Cl + C6H6 <=> HCl + C6H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (2.62e-11, 'cm^3/(molecule*s)'), + A = (6.1e-11, 'cm^3/(molecule*s)'), n = 0, - Ea = (2089.43, 'J/mol'), + Ea = (31600, 'J/mol'), T0 = (1, 'K'), ), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", - longDesc = + shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", + longDesc = u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement +Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 +Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 +296-922 K, experimental measurement """, ) entry( - index = 158, - label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", - degeneracy = 2.0, + index = 174, + label = "C3H6-3 + C6H5 <=> C6H6 + C3H5-4", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.66e-12, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3759.8, 'J/mol'), + A = (0.00551, 'cm^3/(mol*s)'), + n = 4.401, + Ea = (4.745, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", - longDesc = -u""" -Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol -Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 -313-433 K, experimental measurement -""", -) - -entry( - index = 159, - label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", - degeneracy = 6.0, - kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", - longDesc = + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = u""" -Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K -Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 -200-500 K, experimental measurement +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH """, ) entry( - index = 160, - label = "Cl + C3H6 <=> HCl + C3H5", - degeneracy = 3.0, + index = 175, + label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", + degeneracy = 1.0, kinetics = Arrhenius( - A = (4.9e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (748.302, 'J/mol'), + A = (0.06725, 'cm^3/(mol*s)'), + n = 4.149, + Ea = (3.361, 'kcal/mol'), T0 = (1, 'K'), ), - rank = 1, - shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", - longDesc = -u""" -Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K -Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 -293-800 K, experimental measurement -""", -) - -entry( - index = 161, - label = "Cl + C6H12 <=> HCl + C6H11", - degeneracy = 12.0, - kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), - rank = 1, - shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", - longDesc = + rank = 5, + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = u""" -Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 -Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 -248-364 K, experimental measurement +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 """, ) entry( - index = 162, - label = "Cl + C7H8 <=> HCl + C7H7", - degeneracy = 3.0, + index = 176, + label = "C3H6 + C6H5 <=> C6H6 + C3H5", + degeneracy = 1.0, kinetics = Arrhenius( - A = (1.59e-12, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), + A = (0.2601, 'cm^3/(mol*s)'), + n = 4.002, + Ea = (1.735, 'kcal/mol'), T0 = (1, 'K'), ), rank = 5, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", - longDesc = + shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", + longDesc = u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 """, ) entry( - index = 163, - label = "Cl + C7H8-2 <=> HCl + C7H7-2", - degeneracy = 2.0, + index = 177, + label = "C4H6-3 + C2H3 <=> C2H4 + C4H5", + degeneracy = 1.0, kinetics = Arrhenius( - A = (6.88e-45, 'cm^3/(molecule*s)'), - n = 10.876, - Ea = (-22746.7, 'J/mol'), + A = (0.0003437, 'cm^3/(mol*s)'), + n = 4.732, + Ea = (6.579, 'kcal/mol'), T0 = (1, 'K'), ), rank = 5, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", - longDesc = -u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K -""", -) - -entry( - index = 164, - label = "Cl + C7H8-3 <=> HCl + C7H7-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.98e-43, 'cm^3/(molecule*s)'), - n = 10.407, - Ea = (-20733.8, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", - longDesc = -u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K -""", -) - -entry( - index = 165, - label = "Cl + C7H8-4 <=> HCl + C7H7-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.75e-27, 'cm^3/(molecule*s)'), - n = 5.626, - Ea = (-1163.19, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", - longDesc = -u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K -""", -) - -entry( - index = 166, - label = "Cl + iC4H10 <=> HCl + C4H9-3", - degeneracy = 9.0, - kinetics = Arrhenius( - A = (1.94e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3429.72, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", - longDesc = -u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement -""", -) - -entry( - index = 167, - label = "Cl + iC4H10b <=> HCl + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.82e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (79.8189, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", - longDesc = -u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement -""", -) - -entry( - index = 168, - label = "Cl + C3H6-4 <=> HCl + C3H5-3", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (8.97e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (17289.9, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", - longDesc = -u""" -Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons -Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 -193-593 K, experimental measurement -""", -) - -entry( - index = 169, - label = "Cl + C3H4 <=> HCl + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.41e-17, 'cm^3/(molecule*s)'), - n = 2, - Ea = (4159.73, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", - longDesc = -u""" -Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K -Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 -292-850 K, experimental measurement -""", -) - -entry( - index = 170, - label = "Cl + C2H4 <=> HCl + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (6.19e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (28269.2, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", - longDesc = -u""" -Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction -Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 -500-800 K, experimental measurement -""", -) - -entry( - index = 171, - label = "Cl + C6H6 <=> HCl + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (6.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (31600, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 1, - shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", - longDesc = -u""" -Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 -Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 -296-922 K, experimental measurement -""", -) - -entry( - index = 172, - label = "Cl + C8H10 <=> HCl + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.06e-12, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", - longDesc = -u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K, agrees well with 298 K experiments -A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene -""", -) - -entry( - index = 173, - label = "Cl + C9H12 <=> HCl + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.3e-13, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", - longDesc = -u""" -DFT study on the abstraction and addition of Cl atom with toluene -Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 -Theoretical predictions from 298-1000 K, agrees well with 298 K experiments -A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene -""", -) - -entry( - index = 174, - label = "C3H6-3 + C6H5 <=> C6H6 + C3H5-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00551, 'cm^3/(mol*s)'), - n = 4.401, - Ea = (4.745, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = -u""" -Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH -""", -) - -entry( - index = 175, - label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.06725, 'cm^3/(mol*s)'), - n = 4.149, - Ea = (3.361, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = -u""" -Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 -""", -) - -entry( - index = 176, - label = "C3H6 + C6H5 <=> C6H6 + C3H5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.2601, 'cm^3/(mol*s)'), - n = 4.002, - Ea = (1.735, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = -u""" -Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 -""", -) - -entry( - index = 177, - label = "C4H6-3 + C2H3 <=> C2H4 + C4H5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0003437, 'cm^3/(mol*s)'), - n = 4.732, - Ea = (6.579, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", - longDesc = + shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + longDesc = u""" Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 """, @@ -4171,7 +3622,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", - longDesc = + longDesc = u""" Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 """, @@ -4184,43 +3635,12 @@ kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), rank = 5, shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", - longDesc = + longDesc = u""" Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_2_yl """, ) -entry( - index = 180, - label = "C4H6-3 + C6H5 <=> C6H6 + C4H5", - degeneracy = 1.0, - kinetics = Arrhenius(A=(31600, 'cm^3/(mol*s)'), n=3.11, Ea=(16.7, 'kJ/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2005_Ismail_C6H5_C4H6_highP""", - longDesc = -u""" -Taken from entry: phenyl + 1_3_butadiene <=> benzene + 1_3_butadien_1_yl -""", -) - -entry( - index = 181, - label = "C6H6 + CH3_r3 <=> CH4p + C6H5_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5151, 'cm^3/(mol*s)'), - n = 2.896, - Ea = (15.308, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", - longDesc = -u""" -Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 -""", -) - entry( index = 182, label = "C7H8 + H <=> H2 + C7H7", @@ -4241,7 +3661,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -4267,7 +3687,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -4285,7 +3705,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = u""" Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 """, @@ -4303,7 +3723,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: kislovB""", - longDesc = + longDesc = u""" Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 """, @@ -4311,7 +3731,7 @@ entry( index = 186, - label = "CH4b + H <=> CH3_p1 + H2_p", + label = "CH4_r12 + H <=> CH3_p1 + H2_p", degeneracy = 4.0, kinetics = Arrhenius(A=(4100, 'cm^3/(mol*s)'), n=3.156, Ea=(8755, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4320,7 +3740,7 @@ entry( index = 187, - label = "CH4b + O_rad <=> CH3_p1 + OH_p23", + label = "CH4_r12 + O_rad <=> CH3_p1 + OH_p23", degeneracy = 4.0, kinetics = Arrhenius(A=(440000, 'cm^3/(mol*s)'), n=2.5, Ea=(6577, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4329,7 +3749,7 @@ entry( index = 188, - label = "CH4b + OH <=> CH3_p1 + H2O_p", + label = "CH4_r12 + OH_r3 <=> CH3_p1 + H2O_p23", degeneracy = 4.0, kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4338,7 +3758,7 @@ entry( index = 189, - label = "CH4b + HO2_r3 <=> CH3_p1 + H2O2_p13", + label = "CH4_r12 + HO2_r3 <=> CH3_p1 + H2O2_p13", degeneracy = 4.0, kinetics = Arrhenius(A=(47000, 'cm^3/(mol*s)'), n=2.5, Ea=(21000, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4347,7 +3767,7 @@ entry( index = 190, - label = "CH4b + O2 <=> CH3_p1 + HO2", + label = "CH4_r12 + O2 <=> CH3_p1 + HO2", degeneracy = 8.0, kinetics = Arrhenius( A = (203000, 'cm^3/(mol*s)'), @@ -4397,7 +3817,7 @@ entry( index = 195, - label = "CH4O + OH <=> CH2OH_p + H2O_p", + label = "CH4O + OH_r3 <=> CH2OH_p + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (1.5e+08, 'cm^3/(mol*s)'), @@ -4411,7 +3831,7 @@ entry( index = 196, - label = "CH4O-2 + OH <=> CH3O_p + H2O_p", + label = "CH4O-2 + OH_r3 <=> CH3O_p + H2O_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (2.7e+07, 'cm^3/(mol*s)'), @@ -4478,7 +3898,7 @@ entry( index = 201, - label = "CH4O + CH3_r3 <=> CH2OH_p + CH4", + label = "CH4O + CH3_r3 <=> CH2OH_p + CH4_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (2.19e-07, 'cm^3/(mol*s)'), @@ -4528,7 +3948,7 @@ entry( index = 206, - label = "CH4O2 + OH <=> CH3OO_p + H2O_p", + label = "CH4O2 + OH_r3 <=> CH3OO_p + H2O_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4537,7 +3957,7 @@ entry( index = 207, - label = "CH3OOH_rC + OH <=> CH2OOH_p + H2O_p", + label = "CH3OOH_rC + OH_r3 <=> CH2OOH_p + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4555,7 +3975,7 @@ entry( index = 209, - label = "CH3O2 + CH4b <=> CH3OOH_p + CH3_p1", + label = "CH3O2 + CH4_r12 <=> CH3OOH_p + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (0.00445, 'cm^3/(mol*s)'), @@ -4581,7 +4001,7 @@ ), rank = 5, shortDesc = u"""Training reaction from kinetics library: GRI-Mech3.0""", - longDesc = + longDesc = u""" The respective reaction in the more recent Klippenstein_Glarborg2016 library is in a duplicate form and cannot be added as training unless refitting the data @@ -4605,7 +4025,7 @@ entry( index = 212, - label = "C2H6 + OH <=> C2H5b + H2O_p", + label = "C2H6 + OH_r3 <=> C2H5b + H2O_p23", degeneracy = 6.0, kinetics = Arrhenius( A = (1.61e+06, 'cm^3/(mol*s)'), @@ -4642,7 +4062,7 @@ entry( index = 215, - label = "C2H6 + CH3_r3 <=> C2H5b + CH4", + label = "C2H6 + CH3_r3 <=> C2H5b + CH4_p23", degeneracy = 6.0, kinetics = Arrhenius( A = (35, 'cm^3/(mol*s)'), @@ -4676,7 +4096,7 @@ entry( index = 218, - label = "C2H4 + OH <=> C2H3_p + H2O_p", + label = "C2H4 + OH_r3 <=> C2H3_p + H2O_p23", degeneracy = 4.0, kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), rank = 5, @@ -4748,7 +4168,7 @@ entry( index = 226, - label = "C2H6O + OH <=> CH3CHOH_p + H2O_p", + label = "C2H6O + OH_r3 <=> CH3CHOH_p + H2O_p23", degeneracy = 2.0, kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), rank = 5, @@ -4757,7 +4177,7 @@ entry( index = 227, - label = "C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p", + label = "C2H6O-2 + OH_r3 <=> CH2CH2OH_p + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), rank = 5, @@ -4793,7 +4213,7 @@ entry( index = 231, - label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4", + label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4_p23", degeneracy = 2.0, kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), rank = 5, @@ -4802,7 +4222,7 @@ entry( index = 232, - label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4", + label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4_p23", degeneracy = 3.0, kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), rank = 5, @@ -4811,7 +4231,7 @@ entry( index = 233, - label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4", + label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), rank = 5, @@ -4847,7 +4267,7 @@ entry( index = 237, - label = "C2H4O + OH <=> CH3CO_p + H2O_p", + label = "C2H4O + OH_r3 <=> CH3CO_p + H2O_p23", degeneracy = 1.0, kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4856,7 +4276,7 @@ entry( index = 238, - label = "CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p", + label = "CH3CHO_r1 + OH_r3 <=> CH2CHO_p + H2O_p23", degeneracy = 3.0, kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), rank = 1, @@ -4892,7 +4312,7 @@ entry( index = 242, - label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4", + label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4_p23", degeneracy = 1.0, kinetics = Arrhenius( A = (3.5e-08, 'cm^3/(mol*s)'), @@ -4942,7 +4362,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -4968,7 +4388,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -4994,7 +4414,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -5020,7 +4440,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" Accurate geometries are obtained using coupled cluster theory with single, double, and perturbative triple excitations [CCSD(T)] combined with Dunnings correlation consistent quadruple- basis set cc pVQZ. The energies for these stationary points are then refined by a systematic series of computations, within the focal point scheme, using the cc-pVXZ (X = D, T, Q, 5, 6) basis sets and correlation treatments as extensive as coupled cluster with full single, double, and triple excitation and perturbative quadruple excitations [CCSDT(Q)]. TST rates calculated in CanTherm """, @@ -5028,11 +4448,11 @@ entry( index = 249, - label = "C4H4 + CH3_r3 <=> CH4p + C4H3_p", + label = "C4H4 + CH3_r3 <=> CH4_p23 + C4H3_p", degeneracy = 1.0, kinetics = Arrhenius(A=(9.24, 'cm^3/(mol*s)'), n=3.335, Ea=(7.75, 'kcal/mol'), T0=(1, 'K')), rank = 5, - longDesc = + longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -5050,7 +4470,7 @@ T0 = (1, 'K'), ), rank = 5, - longDesc = + longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -5059,7 +4479,7 @@ entry( index = 251, - label = "C4H6-5 + CH3_r3 <=> CH4p + C4H5-4_p", + label = "C4H6-5 + CH3_r3 <=> CH4_p23 + C4H5-4_p", degeneracy = 2.0, kinetics = Arrhenius( A = (14.26, 'cm^3/(mol*s)'), @@ -5068,7 +4488,7 @@ T0 = (1, 'K'), ), rank = 5, - longDesc = + longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -5086,7 +4506,7 @@ T0 = (1, 'K'), ), rank = 5, - longDesc = + longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -5095,7 +4515,7 @@ entry( index = 253, - label = "C4H6 + CH3_r3 <=> CH4p + CHCCHCH3", + label = "C4H6 + CH3_r3 <=> CH4_p23 + CHCCHCH3", degeneracy = 2.0, kinetics = Arrhenius( A = (29.41, 'cm^3/(mol*s)'), @@ -5104,7 +4524,7 @@ T0 = (1, 'K'), ), rank = 5, - longDesc = + longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -5122,7 +4542,7 @@ T0 = (1, 'K'), ), rank = 5, - longDesc = + longDesc = u""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation @@ -5131,7 +4551,7 @@ entry( index = 255, - label = "C3H4 + OH <=> H2O + C3H3-2", + label = "C3H4 + OH_r3 <=> H2O_p23 + C3H3-2", degeneracy = 3.0, kinetics = Arrhenius( A = (12560, 'cm^3/(mol*s)'), @@ -5149,7 +4569,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, @@ -5157,7 +4577,7 @@ entry( index = 256, - label = "C3H4-1 + OH <=> H2O + C3H3", + label = "C3H4-1 + OH_r3 <=> H2O_p23 + C3H3", degeneracy = 4.0, kinetics = Arrhenius( A = (33830, 'cm^3/(mol*s)'), @@ -5175,7 +4595,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, @@ -5183,7 +4603,7 @@ entry( index = 257, - label = "C7H8 + OH <=> H2O + C7H7", + label = "C7H8 + OH_r3 <=> H2O_p23 + C7H7", degeneracy = 3.0, kinetics = Arrhenius( A = (130169, 'cm^3/(mol*s)'), @@ -5201,7 +4621,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5209,7 +4629,7 @@ entry( index = 258, - label = "C7H8-2 + OH <=> H2O + C7H7-2", + label = "C7H8-2 + OH_r3 <=> H2O_p23 + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( A = (277.731, 'cm^3/(mol*s)'), @@ -5227,7 +4647,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5235,7 +4655,7 @@ entry( index = 259, - label = "C7H8-3 + OH <=> H2O + C7H7-3", + label = "C7H8-3 + OH_r3 <=> H2O_p23 + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( A = (819.665, 'cm^3/(mol*s)'), @@ -5253,7 +4673,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5261,7 +4681,7 @@ entry( index = 260, - label = "C7H8-4 + OH <=> H2O + C7H7-4", + label = "C7H8-4 + OH_r3 <=> H2O_p23 + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( A = (763.895, 'cm^3/(mol*s)'), @@ -5279,7 +4699,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5305,7 +4725,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5331,7 +4751,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5357,7 +4777,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5383,7 +4803,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5409,7 +4829,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5435,7 +4855,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5443,7 +4863,7 @@ entry( index = 267, - label = "C7H8 + CH3_r3 <=> CH4p + C7H7_p", + label = "C7H8 + CH3_r3 <=> CH4_p23 + C7H7_p", degeneracy = 3.0, kinetics = Arrhenius( A = (1.07e+06, 'cm^3/(mol*s)'), @@ -5461,7 +4881,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5469,7 +4889,7 @@ entry( index = 268, - label = "C7H8-2 + CH3_r3 <=> CH4p + C7H7-2", + label = "C7H8-2 + CH3_r3 <=> CH4_p23 + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.21e+07, 'cm^3/(mol*s)'), @@ -5487,7 +4907,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5495,7 +4915,7 @@ entry( index = 269, - label = "C7H8-3 + CH3_r3 <=> CH4p + C7H7-3_p", + label = "C7H8-3 + CH3_r3 <=> CH4_p23 + C7H7-3_p", degeneracy = 2.0, kinetics = Arrhenius( A = (1.11e+08, 'cm^3/(mol*s)'), @@ -5513,7 +4933,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5521,7 +4941,7 @@ entry( index = 270, - label = "C7H8-4 + CH3_r3 <=> CH4p + C7H7-4", + label = "C7H8-4 + CH3_r3 <=> CH4_p23 + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( A = (1.05e+08, 'cm^3/(mol*s)'), @@ -5539,7 +4959,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5565,7 +4985,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5576,9 +4996,9 @@ label = "C7H8-2 + HO2_r3 <=> H2O2 + C7H7-2", degeneracy = 2.0, kinetics = Arrhenius( - A = (91.4407, 'cm^3/(mol*s)'), - n = 3.28308, - Ea = (14233.3, 'cal/mol'), + A = (1.71418, 'cm^3/(mol*s)'), + n = 3.64569, + Ea = (21743.27, 'cal/mol'), T0 = (1, 'K'), ), reference = Article( @@ -5591,7 +5011,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5602,9 +5022,9 @@ label = "C7H8-3 + HO2_r3 <=> H2O2 + C7H7-3", degeneracy = 2.0, kinetics = Arrhenius( - A = (197.267, 'cm^3/(mol*s)'), - n = 3.28482, - Ea = (14542.4, 'cal/mol'), + A = (3.02029, 'cm^3/(mol*s)'), + n = 3.64209, + Ea = (22208.17, 'cal/mol'), T0 = (1, 'K'), ), reference = Article( @@ -5617,7 +5037,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5625,7 +5045,7 @@ entry( index = 274, - label = "C7H8-4 + HO2_r3 <=> H2O2 + C7H7-4", + label = "C7H8-4 + CH3_r3 <=> CH4_p23 + C7H7-4", degeneracy = 1.0, kinetics = Arrhenius( A = (204.902, 'cm^3/(mol*s)'), @@ -5643,7 +5063,7 @@ ), referenceType = "theory", rank = 4, - longDesc = + longDesc = u""" G4//B3LYP/6-31G(2df,p) """, @@ -5669,7 +5089,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" G3(MP2,CC)//B3LYP """, @@ -5695,7 +5115,7 @@ ), referenceType = "theory", rank = 9, - longDesc = + longDesc = u""" B3LYP structural and vibrational information with BH&HLYP corrected barrier """, @@ -5703,7 +5123,7 @@ entry( index = 277, - label = "C6H6 + OH <=> H2O + C6H5", + label = "C6H6 + OH_r3 <=> H2O_p23 + C6H5", degeneracy = 6.0, kinetics = Arrhenius( A = (3.88e-20, 'cm^3/(molecule*s)'), @@ -5721,7 +5141,7 @@ ), referenceType = "theory", rank = 1, - longDesc = + longDesc = u""" CBS-QB3 + Exp. """, @@ -5729,7 +5149,7 @@ entry( index = 278, - label = "C6H6 + CH3_r3 <=> CH4p + C6H5", + label = "C6H6 + CH3_r3 <=> CH4_p23 + C6H5", degeneracy = 6.0, kinetics = Arrhenius( A = (3.07e-21, 'cm^3/(molecule*s)'), @@ -5747,7 +5167,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, @@ -5773,7 +5193,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" CCSD(T)/CBS//BH&HLYP/cc-pVDZ, and canonical variational transition state theory (CVT) with corrections for small curvaturetunneling (SCT) and hindered internal rotation (HIR) """, @@ -5799,7 +5219,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" G3(MP2,CC)//B3LYP """, @@ -5825,7 +5245,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" G3(MP2,CC)//B3LYP """, @@ -5851,7 +5271,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" G3(MP2,CC)//B3LYP """, @@ -5877,7 +5297,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" G3(MP2,CC)//B3LYP """, @@ -5903,7 +5323,7 @@ ), referenceType = "theory", rank = 5, - longDesc = + longDesc = u""" G3(MP2,CC)//B3LYP """, @@ -5923,7 +5343,7 @@ ), rank = 11, shortDesc = u"""Dean, A. M. [118]""", - longDesc = + longDesc = u""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. @@ -5931,151 +5351,10 @@ """, ) -entry( - index = 286, - label = "H2 + OH <=> H2O_p + H_p", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.4e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (84.2448, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - -Converted to training reaction from rate rule: X_H;O_pri_rad -""", -) - -entry( - index = 287, - label = "H2 + CH3O-2 <=> CH4O-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (28000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (89.2123, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - -Converted to training reaction from rate rule: X_H;O_sec_rad -""", -) - -entry( - index = 288, - label = "H2 + CH3_r3 <=> CH4p + H_p", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.62e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (94.3429, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - -Converted to training reaction from rate rule: X_H;C_methyl -""", -) - -entry( - index = 289, - label = "H2 + O2 <=> HO2_r12 + H_p", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (2e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (52.9694, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""Estimate [W.H. Green]""", - longDesc = -u""" -Converted to training reaction from rate rule: X_H;O2b -""", -) - -entry( - index = 290, - label = "CH4O-2 + O2 <=> HO2_r12 + CH3O-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (-16.919, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""Estimate [W.H. Green]""", - longDesc = -u""" -Converted to training reaction from rate rule: O/H/NonDeC;O2b -""", -) - -entry( - index = 291, - label = "OH_p23 + C2H6 <=> H2O_p + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.558e+07, 'cm^3/(mol*s)'), - n = 1.8, - Ea = (39.2041, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. Fixed by RWest (changed to per H)""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X - -Rate expressions for H atom abstraction from fuels. -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: primary (a) -Verified by Karma James - -**HOWEVER** This entry should probably use the numbers for primary(d) not primary(a). -Primary(a) is for a primary on neopentane; primary(d) is for a primary on propane. -Richard West. (Updated accordingly). - -These numbers reported by Curran et al. were apparently taken from -N. Cohen, *Intl. J. Chem. Kinet.* 14 (1982), p. 1339 http://dx.doi.org/10.1002/kin.550141206 - -Rate expression is changed to per H.(divided by 3) -Yushi Suzuki - -Converted to training reaction from rate rule: C/H3/Cs;O_pri_rad -""", -) entry( index = 292, - label = "OH_p23 + C3H8 <=> H2O + C3H7", + label = "OH_r3 + C3H8 <=> H2O_p23 + C3H7", degeneracy = 2.0, kinetics = Arrhenius( A = (900000, 'cm^3/(mol*s)'), @@ -6087,12 +5366,12 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X -Rate expressions for H atom abstraction from fuels. +Rate expressions for H atom abstraction from fuels. pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:OH, Site: secondary (b) Verified by Karma James @@ -6110,7 +5389,7 @@ entry( index = 293, - label = "OH_p23 + iC4H10b <=> H2O + C4H9-4", + label = "OH_r3 + iC4H10b <=> H2O_p23 + C4H9-4", degeneracy = 1.0, kinetics = Arrhenius( A = (1.7e+06, 'cm^3/(mol*s)'), @@ -6122,7 +5401,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. http://dx.doi.org/10.1016/S0010-2180(01)00373-X @@ -6153,7 +5432,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6183,7 +5462,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6214,7 +5493,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6234,39 +5513,6 @@ """, ) -entry( - index = 297, - label = "HO2_r3 + C2H6 <=> H2O2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.68e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (85.5, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Walker, R. W. Reactions of HO 2 radicals in combustion chemistry.""", - longDesc = -u""" -Walker, R. W. Symposium (International) on Combustion. Vol. 22. No. 1. Elsevier, 1989. -Reactions of HO 2 radicals in combustion chemistry. - -Cited as source in: -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Rate expressions for H atom abstraction from fuels. - -pg 257 A Comprehensive Modelling Study of iso-Octane Oxidation, Table 1. Radical:HO2, Site: primary (a) -Verified by Karma James - -Rate expression is changed to per H.(divided by 9) -Yushi Suzuki - -Converted to training reaction from rate rule: C/H3/Cs;O_rad/NonDeO -""", -) - entry( index = 298, label = "HO2_r3 + C3H8 <=> H2O2 + C3H7", @@ -6281,7 +5527,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6311,7 +5557,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6338,7 +5584,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6368,7 +5614,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6398,7 +5644,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6425,7 +5671,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6455,7 +5701,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6485,7 +5731,7 @@ ), rank = 11, shortDesc = u"""Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", - longDesc = + longDesc = u""" [8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. Rate expressions for H atom abstraction from fuels. @@ -6512,7 +5758,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + O2 --> H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6545,7 +5791,7 @@ ), rank = 6, shortDesc = u"""Knyazev et al. [119] Transition state theory.""", - longDesc = + longDesc = u""" [119] Knyazev, V.D; Bencsura, A.; Stoliarov, S.I.; Slagle, I.R. J. Phys. Chem. 1996, 100, 11346. H2 + C2H3 --> H + C2H4 C.D.W divided original rate expression by 2 ( from A = 9.45E+03), to get rate expression per H atom. @@ -6568,9 +5814,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = + longDesc = u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. H2 + C2H --> H + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6605,7 +5851,7 @@ ), rank = 6, shortDesc = u"""Mebel et al. [122] Transition state theory.""", - longDesc = + longDesc = u""" [122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. H2 + phenyl --> H + benzene C.D.W divided original rate expression by 2 ( from A = 5.71E+04), to get rate expression per H atom. @@ -6628,7 +5874,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2 + HCO --> H + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6647,44 +5893,9 @@ """, ) -entry( - index = 311, - label = "H2 + C2H3O <=> C2H4O + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.12e+06, 'cm^3/(mol*s)', '*|/', 3), - n = 1.82, - Ea = (217.289, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2 + CH3CO --> H + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1229: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Reviewers noticed that k(H+HCHO=H2+HCO) / k(H+CH3CHO=H2+CH3CO) ~ 2, due to double the number of H atoms available - -Used 0.5*k(H+HCHO=H2+HCO) and equilibrium constant to compute recommended rate expression - -Verified by MRH on 10Aug2009 - -Converted to training reaction from rate rule: H2;CO_rad/NonDe -""", -) - entry( index = 312, - label = "H2 + OH <=> H2O_p + H_p", + label = "H2 + OH_r3 <=> H2O_p23 + H_p", degeneracy = 2.0, kinetics = Arrhenius( A = (1.82e+09, 'cm^3/(mol*s)'), @@ -6696,7 +5907,7 @@ ), rank = 6, shortDesc = u"""Isaacson [123] Transition state theory.""", - longDesc = + longDesc = u""" [123] Isaacson, A.D. J. Chem. Phys. 1997, 107, 3832. H2 + O2 --> H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -6713,29 +5924,9 @@ """, ) -entry( - index = 313, - label = "H2 + CH3O-2 <=> CH4O-2 + H_p", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1264, 'cm^3/(mol*s)'), - n = 4, - Ea = (69.8885, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;O_rad/NonDeC -""", -) - entry( index = 314, - label = "CH4b + O2 <=> HO2_p23 + CH3_p1", + label = "CH4_r12 + O2 <=> HO2_p23 + CH3_p1", degeneracy = 8.0, kinetics = Arrhenius( A = (7.94e+13, 'cm^3/(mol*s)', '*|/', 10), @@ -6747,9 +5938,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = + longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH4 + O2 --> CH3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -6769,42 +5960,9 @@ """, ) -entry( - index = 315, - label = "C2H5 + CH4b <=> C2H6 + CH3_p1", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0864, 'cm^3/(mol*s)', '*|/', 2), - n = 4.14, - Ea = (52.551, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + C2H5 --> CH3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -//WAS UNABLE TO VERIFY DATA!!! DATA NOT FOUND IN REFERENCE. - -pg. 1177: Discussion on evaluated data - -No experimental data for forward rxn, at the time - -Recommended data from reverse rate and equilibrium constant - -Verified by MRH on 10Aug2009 - -Converted to training reaction from rate rule: C_methane;C_rad/H2/Cs -""", -) - entry( index = 316, - label = "C3H7 + CH4b <=> C3H8 + CH3_p1", + label = "C3H7 + CH4_r12 <=> C3H8 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (0.000724, 'cm^3/(mol*s)', '*|/', 2), @@ -6816,7 +5974,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH4 + iso-C3H7 --> CH3 + C3H8 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -6838,7 +5996,7 @@ entry( index = 317, - label = "C2H + CH4b <=> C2H2 + CH3_p1", + label = "C2H + CH4_r12 <=> C2H2 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.812e+12, 'cm^3/(mol*s)', '*|/', 10), @@ -6850,7 +6008,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + C2H --> CH3 + C2H2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -6872,34 +6030,9 @@ """, ) -entry( - index = 318, - label = "C6H5 + CH4b <=> C6H6 + CH3_p1", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (2e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (560, 'K'), - Tmax = (1410, 'K'), - ), - rank = 5, - shortDesc = u"""Heckmann et al. [124]""", - longDesc = -u""" -[124] Heckmann, E.; Hippler, H. Troe, J. Sypm. Int. Combust. Proc. 1996, 26, 543. -Absolute value measured directly (excitation technique: thermal, analytical technique: vis-UV absorption) CH4 + phenyl --> benzene - -C.D.W divided original rate expression by 4, to get rate expression per H atom. - -Converted to training reaction from rate rule: C_methane;Cb_rad -""", -) - entry( index = 319, - label = "HCO_r3 + CH4b <=> CH2O + CH3_p1", + label = "HCO_r3 + CH4_r12 <=> CH2O + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (7280, 'cm^3/(mol*s)', '*|/', 5), @@ -6911,7 +6044,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + HCO --> CH3 + CH2O C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -6931,53 +6064,20 @@ ) entry( - index = 320, - label = "CH4b + C2H3O <=> C2H4O + CH3_p1", + index = 321, + label = "OH_r3 + CH4_r12 <=> H2O_p23 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( - A = (2172, 'cm^3/(mol*s)', '*|/', 5), - n = 2.88, - Ea = (155.826, 'kJ/mol'), + A = (1.54, 'cm^3/(mol*s)'), + n = 3.95, + Ea = (22.5099, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), + Tmin = (223, 'K'), + Tmax = (2400, 'K'), ), - rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -CH4 + CH3CO --> CH3 + CH3CHO C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1102, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 22,10. - -Verified by Karma James - -pg. 1231: Discussion on evaluated data - -Recommended number computed from reverse rate and equilibrium constant - -MRH 28-Aug-2009 - -Converted to training reaction from rate rule: C_methane;CO_rad/NonDe -""", -) - -entry( - index = 321, - label = "OH_p23 + CH4b <=> H2O_p + CH3_p1", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.54, 'cm^3/(mol*s)'), - n = 3.95, - Ea = (22.5099, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (223, 'K'), - Tmax = (2400, 'K'), - ), - rank = 6, - shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", - longDesc = + rank = 6, + shortDesc = u"""Melissas and Truhlar [125] Transition state theory.""", + longDesc = u""" [125] Melissas, V.S.; Truhlar, D.G. J. Chem. Phys. 1993,99,1010. CH4 + OH --> CH3 + H2O C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -6988,7 +6088,7 @@ entry( index = 322, - label = "CH3O-2 + CH4b <=> CH4O-2 + CH3_p1", + label = "CH3O-2 + CH4_r12 <=> CH4O-2 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (0.00062, 'cm^3/(mol*s)'), @@ -7000,7 +6100,7 @@ ), rank = 5, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = u""" [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) @@ -7015,7 +6115,7 @@ entry( index = 323, - label = "HO2_r3 + CH4b <=> H2O2 + CH3_p1", + label = "HO2_r3 + CH4_r12 <=> H2O2 + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.812e+11, 'cm^3/(mol*s)', '*|/', 5), @@ -7027,7 +6127,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH4 + HO2 --> CH3 + H2O2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -7060,7 +6160,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + C2H --> C2H5 + C2H2 C.D.W divided original rate expression by 6, to get rate expression per H atom. @@ -7095,10 +6195,10 @@ ), rank = 5, shortDesc = u"""Park et al. [126]""", - longDesc = + longDesc = u""" [126] Park, J.; Gheyas, S.; Lin, M.C. Int. J. Chem. Kinet. 2001, 33, 64. -Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. +Absolute value measured directly. Static or low flow, flash photolysis excitation, Vis-UV absoprtion analysis. Phenyl radicals are produced from 193 nm photolysis of C6H5COCH3. The cavity ringdown spectroscopy and/or mass spectroscopy @@ -7124,7 +6224,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + HCO --> C2H5 + CH2O C.D.W divided original rate expression by 6(from A = 4.69E+04), to get rate expression per H atom. @@ -7157,7 +6257,7 @@ ), rank = 10, shortDesc = u"""Tsang et al. [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H6 + CH3CO --> C2H5 + CH3CHO C.D.W divided original rate expression by 6(from A = 1.81E+04), to get rate expression per H atom. @@ -7179,7 +6279,7 @@ entry( index = 328, - label = "OH_p23 + CH3CHO_r1 <=> H2O + C2H3O-2", + label = "OH_r3 + CH3CHO_r1 <=> H2O_p23 + C2H3O-2", degeneracy = 3.0, kinetics = Arrhenius( A = (1.551e+06, 'cm^3/(mol*s)'), @@ -7191,10 +6291,10 @@ ), rank = 6, shortDesc = u"""Taylor et al. [127] Transition state theory.""", - longDesc = + longDesc = u""" [127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) +CH3CHO + OH --> CH2CHO + H2O Rate constant is high pressure limit (pressure 0.13-0.97atm?) C.D.W divided original rate expression by 3(from A = 1.55E+06), to get rate expression per H atom. @@ -7204,7 +6304,7 @@ entry( index = 329, - label = "CH4O + CH3_r3 <=> CH4p + CH3O_p1", + label = "CH4O + CH3_r3 <=> CH4_p23 + CH3O_p1", degeneracy = 3.0, kinetics = Arrhenius( A = (0.000615, 'cm^3/(mol*s)'), @@ -7216,7 +6316,7 @@ ), rank = 5, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = u""" [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) @@ -7231,7 +6331,7 @@ entry( index = 330, - label = "OH_p23 + CH4O <=> H2O + CH3O", + label = "OH_r3 + CH4O <=> H2O_p23 + CH3O", degeneracy = 3.0, kinetics = Arrhenius( A = (24420, 'cm^3/(mol*s)'), @@ -7243,7 +6343,7 @@ ), rank = 5, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = u""" [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) @@ -7259,7 +6359,7 @@ entry( index = 331, - label = "CH2 + C3H8 <=> CH3 + C3H7", + label = "CH2 + C3H8 <=> CH3_p23 + CH3CHCH3", degeneracy = 2.0, kinetics = Arrhenius( A = (1.51, 'cm^3/(mol*s)', '*|/', 10), @@ -7271,7 +6371,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH2 --> iso-C3H7 + CH3 C.D.W divided original rate expression by 2(from A = 1.51), to get rate expression per H atom. @@ -7304,7 +6404,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH2OH --> iso-C3H7 + CH3OH C.D.W divided original rate expression by 2(from A = 6.03E+01), to get rate expression per H atom. @@ -7345,7 +6445,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + C2H3 --> iso-C3H7 + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -7381,7 +6481,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + C2H --> iso-C3H7 + C2H2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -7418,7 +6518,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + HCO --> iso-C3H7 + CH2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -7453,7 +6553,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. C3H8 + CH3CO --> iso-C3H7 + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -7476,7 +6576,7 @@ entry( index = 337, - label = "CH2 + iC4H10b <=> CH3 + C4H9-4", + label = "CH2 + iC4H10b <=> CH3_p23 + tC4H9", degeneracy = 1.0, kinetics = Arrhenius( A = (1.09e+12, 'cm^3/(mol*s)', '*|/', 5), @@ -7488,12 +6588,12 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH2 --> tert-C4H9 + CH3 -pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 6, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,25. @@ -7525,12 +6625,12 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,19. @@ -7562,12 +6662,12 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H --> tert-C4H9 + C2H2 -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,21. @@ -7600,12 +6700,12 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + HCO --> tert-C4H9 + CH2O -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,15. @@ -7616,7 +6716,7 @@ Entry 43,15(b): No data available at the time. For the rxn iC4H10+HCO=CH2O+iC4H9, author recommends 1.5x the rate of the rxn C3H8+HCO+CH2O+nC3H7 (9 vs. 6 primary H-atoms). -The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the +The author then recommends the rate coefficient for iC4H10+HCO=CH2O+tC4H9 to be the rate coefficient of iC4H10+HCO=CH2O+iC4H9, with the A factor divided by 9 (9 vs. 1 H-atoms) and the Ea decreased by 20 kJ/mol. MRH 31-Aug-2009 @@ -7639,12 +6739,12 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO -pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 5, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 43,22. @@ -7675,7 +6775,7 @@ ), rank = 10, shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", - longDesc = + longDesc = u""" FORMER RATES [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. @@ -7720,7 +6820,7 @@ ), rank = 6, shortDesc = u"""Mahmud et al. [128] Transition state theory""", - longDesc = + longDesc = u""" [128] Mahmud, K.; Marshall, P.; Fontijn, A. J Phys. Chem. 1987, 91, `568. C2H4 + O --> C2H3 + OH C.D.W divided original rate expression by 4(from A= 1.51E+07), to get rate expression per H atom. @@ -7729,76 +6829,6 @@ """, ) -entry( - index = 344, - label = "C2H4 + C2H5 <=> C2H6 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (632, 'cm^3/(mol*s)', '*|/', 10), - n = 3.13, - Ea = (75.312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H4 + C2H5 --> C2H3 + C2H6 C.D.W divided original rate expression by 4, to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 18,17. - -Verified by Karma James - -pgs. 1191-1192: Discussion on evaluated data - -Recommended data based on study performed by Halstead and Quinn - -Tsang fit the data against BEBO calculations (to attain the Arrhenius A, n) -and manually adjusted the E. -MRH 28-Aug-2009 - -Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cs -""", -) - -entry( - index = 345, - label = "OH_p23 + C2H4 <=> H2O + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.052e+13, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - Ea = (109.161, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (650, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -C2H4 + OH --> C2H3 + H2O C.D.W divided original rate expression by 4(from A= 2.05E+13), to get rate expression per H atom. - -pg 420 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - OH Radical Reactions. - -Verified by Karma James - -pg.586-587: Discussion on evaluated data - -OH+C2H4 --> H2O+C2H3: Recommended rate taken from expression reported by Tully (1988). - -MRH 31-Aug-2009 - -Converted to training reaction from rate rule: Cd_pri;O_pri_rad -""", -) - entry( index = 346, label = "C3H6-2 + O_rad <=> HO + C3H5-2", @@ -7813,7 +6843,7 @@ ), rank = 10, shortDesc = u"""Tsang [93] literature review.""", - longDesc = + longDesc = u""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + O --> CH3C=CH2 + OH @@ -7855,7 +6885,7 @@ ), rank = 10, shortDesc = u"""Tsang [93] literature review.""", - longDesc = + longDesc = u""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + H --> CH3C=CH2 + H2 @@ -7880,7 +6910,7 @@ entry( index = 348, - label = "CH3_p23 + C3H6-2 <=> CH4b + C3H5-2", + label = "CH3_r3 + C3H6-2 <=> CH4_p23 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius( A = (0.842, 'cm^3/(mol*s)', '*|/', 6), @@ -7892,7 +6922,7 @@ ), rank = 10, shortDesc = u"""Tsang [93] literature review.""", - longDesc = + longDesc = u""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 @@ -7928,7 +6958,7 @@ ), rank = 10, shortDesc = u"""Tsang [93] literature review.""", - longDesc = + longDesc = u""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 @@ -7965,10 +6995,10 @@ ), rank = 10, shortDesc = u"""Tsang [93] literature review.""", - longDesc = + longDesc = u""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. -CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 +CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 pg 241 @@ -7986,7 +7016,7 @@ entry( index = 351, - label = "OH_p23 + C3H6-2 <=> H2O + C3H5-2", + label = "OH_r3 + C3H6-2 <=> H2O_p23 + C3H5-2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.11e+06, 'cm^3/(mol*s)', '*|/', 2), @@ -7998,7 +7028,7 @@ ), rank = 10, shortDesc = u"""Tsang [93] literature review.""", - longDesc = + longDesc = u""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + OH --> CH3C=CH2 + H2O @@ -8023,40 +7053,6 @@ """, ) -entry( - index = 352, - label = "C2H2 + O2 <=> HO2_r12 + C2H", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.42e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - Ea = (311.792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -C2H2 + O2 --> C2H + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 1100, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 20,3. - -Verified by Karma James - -pg. 1209: Discussion on evaluated data - -Recommended data based on report by Walker - -NOTE: Authors note that a lower-lying channel of O2 addition, rearrangement, -and decomposition may exist. -MRH 28-Aug-2009 - -Converted to training reaction from rate rule: Ct_H;O2b -""", -) entry( index = 353, @@ -8072,7 +7068,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + C2H5 --> C2H + C2H6 C.D.W divided original rate expression by 2 (from A= 2.71E+11), to get rate expression per H atom. @@ -8093,7 +7089,7 @@ entry( index = 354, - label = "OH_p23 + C2H2 <=> H2O + C2H", + label = "OH_r3 + C2H2 <=> H2O_p23 + C2H", degeneracy = 2.0, kinetics = Arrhenius( A = (14500, 'cm^3/(mol*s)', '*|/', 10), @@ -8105,7 +7101,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H2 + OH --> C2H + H2O C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8124,82 +7120,9 @@ """, ) -entry( - index = 355, - label = "C6H6 + O2 <=> HO2_r12 + C6H5", - degeneracy = 12.0, - kinetics = Arrhenius( - A = (1.2624e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (251.082, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (1200, 'K'), - Tmax = (1700, 'K'), - ), - rank = 10, - shortDesc = u"""Asaba et al. [129]. Data are estimated.""", - longDesc = -u""" -[129] Asaba, T.; Fujii, N.; Proc. Int. Symp. Shock Tubes Waves 1971, 8, 1. -Benzene + O2 --> phenyl + HO2 C.D.W divided original rate expression by 6(from A = 6.31E+13), to get rate expression per H atom. - -Converted to training reaction from rate rule: Cb_H;O2b -""", -) - -entry( - index = 356, - label = "H + C6H6 <=> H2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (6e+08, 'cm^3/(mol*s)'), - n = 1.8, - Ea = (68.4084, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (800, 'K'), - ), - rank = 10, - shortDesc = u"""Mebel et al. [122] RRK(M) extrapolation.""", - longDesc = -u""" -[122] Mebel, A.M.; Lin, M.C.; Yu, T.; Morokuma, K. J. Phys. Chem. A. 1997, 101, 3189. -Rate constant is high pressure limit. Benzene + H --> phenyl + H2 - -C.D.W divided original rate expression by 6(from A = 6.02E+08), to get rate expression per H atom. - -Converted to training reaction from rate rule: Cb_H;H_rad -""", -) - -entry( - index = 357, - label = "C2H5 + C6H6 <=> C2H6 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (6.3e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (85.3118, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (650, 'K'), - Tmax = (770, 'K'), - ), - rank = 11, - shortDesc = u"""Zhang et al. [131]""", - longDesc = -u""" -[131] Zhang, H.X.; Ahonkhai, S.I. Back, H.M. Can. J. Chem. 1989, 67, 1541. -Pressure 0.30-0.50 atm Excitation: thermal, analysis: GC. Benzene + C2H5 --> phenyl + C2H6 - -C.D.W divided original rate expression by 6(from A = 6.31E+11), to get rate expression per H atom. - -Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cs -""", -) - entry( index = 358, - label = "OH_p23 + C6H6 <=> H2O + C6H5", + label = "OH_r3 + C6H6 <=> H2O_p23 + C6H5", degeneracy = 6.0, kinetics = Arrhenius( A = (1.632e+08, 'cm^3/(mol*s)', '*|/', 2), @@ -8211,9 +7134,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = + longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. Benzene + OH --> phenyl + H2O C.D.W divided original rate expression by 6(from A = 1.63E+08), to get rate expression per H atom. @@ -8248,7 +7171,7 @@ ), rank = 6, shortDesc = u"""Michael et al. [132] Transition state theory.""", - longDesc = + longDesc = u""" [132] Michael, J.V.; Kumaran, S.S.; Su, M.-C. J. Phys. Chem. A. 1999, 103, 5942. CH2O + O2 --> HCO + HO2 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8271,9 +7194,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = + longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH2O + O --> HCO + OH C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8295,7 +7218,7 @@ entry( index = 361, - label = "CH2 + CH2O <=> CH3 + HCO_r3", + label = "CH2 + CH2O <=> CH3_p23 + CHO_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (6.04e+09, 'cm^3/(mol*s)'), @@ -8307,7 +7230,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. Rate constant is an upper limit. CH2O + CH2 --> HCO + CH3 @@ -8331,7 +7254,7 @@ entry( index = 362, - label = "CH3_p23 + CH2O <=> CH4b + HCO_r3", + label = "CH3_r3 + CH2O <=> CH4_p23 + HCO_r3", degeneracy = 2.0, kinetics = Arrhenius( A = (7.78e-08, 'cm^3/(mol*s)', '*|/', 1.58), @@ -8343,9 +7266,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [94] literature review.""", - longDesc = + longDesc = u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; +[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. CH2O + CH3 --> HCO + CH4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8380,7 +7303,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + C2H5 --> HCO + C2H6 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8415,7 +7338,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH2O + iso-C3H7 --> HCO + C3H8 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8452,12 +7375,12 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH2O + tert-C4H9 --> HCO + iso-C4H10 C.D.W divided original rate expression by 2 (from A= 3.25E+09), to get rate expression per H atom. -pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. +pg 7, Chemical Kinetic Database For Combustion Chemistry, Part 4 - Isobutane. Index of Reactions and Summary of Recommended Rate Expressions. No. 44,12. @@ -8491,7 +7414,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + C2H3 --> HCO + C2H4 C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8526,7 +7449,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + CH3CO --> HCO + CH3CHO C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8547,7 +7470,7 @@ entry( index = 368, - label = "OH_p23 + CH2O <=> H2O + HCO_r3", + label = "OH_r3 + CH2O <=> H2O_p23 + HCO_r3", degeneracy = 2.0, kinetics = Arrhenius( A = (3.44e+09, 'cm^3/(mol*s)', '*|/', 5), @@ -8559,9 +7482,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = + longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH2O + OH --> HCO + H2O C.D.W divided original rate expression by 2 (from A= 3.43E+09), to get rate expression per H atom. @@ -8595,7 +7518,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. CH2O + CH3O --> HCO + CH3OH C.D.W divided original rate expression by 2, to get rate expression per H atom. @@ -8630,7 +7553,7 @@ ), rank = 10, shortDesc = u"""Eiteneer et al. [133] literature review.""", - longDesc = + longDesc = u""" [133] Eiteneer, B.; Yu, C.-L.; Goldenberg, M.; Frenklach, M. J. Phys. Chem. A. 1998, 102, 5196. CH2O + HO2 --> HCO + H2O2 C.D.W divided original rate expression by 2 (from A= 4.11E+04), to get rate expression per H atom. @@ -8653,9 +7576,9 @@ ), rank = 10, shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = + longDesc = u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; +[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. CH3CHO + O2 --> CH3CO + HO2 @@ -8691,7 +7614,7 @@ ), rank = 10, shortDesc = u"""Warnatz [134] literature review""", - longDesc = + longDesc = u""" [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3CHO + O --> CH3CO + OH @@ -8700,67 +7623,6 @@ """, ) -entry( - index = 373, - label = "H + C2H4O <=> H2 + C2H3O", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4e+13, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (17.6146, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 10, - shortDesc = u"""Warnatz [134] literature review""", - longDesc = -u""" -[134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. -CH3CHO + H --> CH3CO + H2 - -Converted to training reaction from rate rule: CO/H/NonDe;H_rad -""", -) - -entry( - index = 374, - label = "CH3_p23 + C2H4O <=> CH4b + C2H3O", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.99e-06, 'cm^3/(mol*s)', '*|/', 2), - n = 5.64, - Ea = (10.2926, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1250, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + CH3 --> CH3CO + CH4 - -pg 423 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - CH3 Radical Reactions. - -Verified by Karma James - -pg.671: Discussion on evaluated data - -CH3+CH3CHO --> CH4+CH3CO: "There are no direct studies of the kinetics of this reaction - -and all of the k values are relative to methyl recombination ... The preferred values -are based on a line constructed through the mean of the low temperature data and the -data of Liu and Laidler and Colket et al." -MRH 31-Aug-2009 - -Converted to training reaction from rate rule: CO/H/NonDe;C_methyl -""", -) - entry( index = 375, label = "C3H5 + C2H4O <=> C3H6 + C2H3O", @@ -8775,7 +7637,7 @@ ), rank = 11, shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", - longDesc = + longDesc = u""" [135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 @@ -8798,7 +7660,7 @@ ), rank = 11, shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", - longDesc = + longDesc = u""" [136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. CH3CHO + C2H3 --> CH3CO + C2H4 @@ -8808,112 +7670,46 @@ ) entry( - index = 377, - label = "OH_p23 + C2H4O <=> H2O + C2H3O", - degeneracy = 1.0, + index = 379, + label = "H2O_r12 + O2 <=> HO2_r12 + OH_p1", + degeneracy = 4.0, kinetics = Arrhenius( - A = (2e+06, 'cm^3/(mol*s)'), - n = 1.8, - Ea = (-5.4392, 'kJ/mol'), + A = (9.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (310.118, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), + Tmin = (300, 'K'), + Tmax = (1000, 'K'), ), - rank = 6, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", - longDesc = + rank = 11, + shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", + longDesc = u""" -[127] Taylor, P.H.; Rahman, M.S.; Arif, M.; Dellinger, B.; Marshall, P. Sypm. Int. Combust. Proc. 1996, 26, 497. -CH3CHO + OH --> CH3CO + H2O Pressure 0.13-0.97 atm. Rate constant is high pressure limit. - -pg 501, Table 1, k2 = 2.00x10^6 T^1.8 exp(1300/RT) - -Previous modified Arrhenius parameters had E=1.3 kcal/mol; it should be E=-1.3 kcal/mol +[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. +http://dx.doi.org/10.1021/j100853a066 -Certified by MRH on 6Aug2009 +H2O + O2 --> OH + HO2. +C.D.W divided original rate expression by 2, to get rate expression per H atom. -Converted to training reaction from rate rule: CO/H/NonDe;O_pri_rad +Converted to training reaction from rate rule: O_pri;O2b """, ) entry( - index = 378, - label = "HO2_r3 + C2H4O <=> H2O2 + C2H3O", - degeneracy = 1.0, + index = 380, + label = "H2O_r12 + O_rad <=> HO + OH_p1", + degeneracy = 2.0, kinetics = Arrhenius( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (49.8733, 'kJ/mol'), + A = (5.26e+09, 'cm^3/(mol*s)'), + n = 1.2, + Ea = (74.6007, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (900, 'K'), - Tmax = (1200, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -CH3CHO + HO2 --> CH3CO + H2O2 - -pg 421 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - HO2 Radical Reactions. - -Verified by Karma James - -pg.614-615: Discussion on evaluated data - -HO2+CH3CHO --> CH3CO+H2O2: "The preferred expression is based on a value of 1.7x10^-14 - -cm3/molecule/s at 1050K from a study performed by Colket et al. and an assumed A -factor of 5.0x10^-12 cm3/molecule/s." -MRH 31-Aug-2009 - -Converted to training reaction from rate rule: CO/H/NonDe;O_rad/NonDeO -""", -) - -entry( - index = 379, - label = "H2O + O2 <=> HO2_r12 + OH_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (9.3e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (310.118, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), - rank = 11, - shortDesc = u"""Mayer et al. [137] Bond energy-bond order.""", - longDesc = -u""" -[137] Mayer, S.W.; Schieler, L. J. Phys. Chem. 1968, 72, 2628. -http://dx.doi.org/10.1021/j100853a066 - -H2O + O2 --> OH + HO2. -C.D.W divided original rate expression by 2, to get rate expression per H atom. - -Converted to training reaction from rate rule: O_pri;O2b -""", -) - -entry( - index = 380, - label = "H2O + O_rad <=> HO + OH_p23", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.26e+09, 'cm^3/(mol*s)'), - n = 1.2, - Ea = (74.6007, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (1000, 'K'), + Tmin = (298, 'K'), + Tmax = (1000, 'K'), ), rank = 6, shortDesc = u"""Karach et al. [138] Transition state theory.""", - longDesc = + longDesc = u""" [138] Karach, S.P.; Oscherov, V.I. J. Phys. Chem. 1999, 110, 11918. H2O + O --> OH + OH. C.D.W divided original rate expression by 2 (from A= 2.95E+39), to get rate expression per H atom. @@ -8922,139 +7718,9 @@ """, ) -entry( - index = 381, - label = "H + H2O <=> H2 + OH_p23", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.52e+08, 'cm^3/(mol*s)', '*|/', 1.6), - n = 1.6, - Ea = (80.8349, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", - longDesc = -u""" -[95] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Esser, C.; Frank, P.; Just, T.; Kerr, J.A.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1992, 21, 411. - -H2O + H --> OH + H2. C.D.W divided original rate expression by 2, to get rate expression per H atom. - -pg 418 Evaluated Kinetic Data for Combustion Modelling, Table 1. Bimolecular reactions - H Atom Reactions. - -NOTE: E0 Rference = 18.4, E0 RMG database = 19.32 - -Verified by Karma James - -pg.504: Discussion on evaluated data - -H+H2O --> OH+H2: "The recommended rate coefficient is based on the spare high temperature - -measurements and rate data of the reverse rxn combined with the equilibrium constant." -MRH agrees with Karma. However, the discrepancy is small and NIST's online database Webbook - -has an E = 19.32 kcal/mol. -MRH 31-Aug-2009 - -Converted to training reaction from rate rule: O_pri;H_rad -""", -) - -entry( - index = 382, - label = "H2O + CH3_r3 <=> CH4p + OH_p1", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.4, 'cm^3/(mol*s)'), - n = 3.31, - Ea = (52.551, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""Ma et al. [140] Transition state theory.""", - longDesc = -u""" -[140] Ma, S.; Liu, R.; Sci. China Ser. S: 1996, 39, 37. -H2O + CH3 --> OH + CH4. C.D.W divided original rate expression by 2 (from A= 6.39), to get rate expression per H atom. - -Converted to training reaction from rate rule: O_pri;C_methyl -""", -) - -entry( - index = 383, - label = "H2O + C2H5 <=> C2H6 + OH_p23", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.4e+06, 'cm^3/(mol*s)', '*|/', 2), - n = 1.44, - Ea = (84.8097, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H5 --> OH + C2H6. C.D.W divided original rate expression by 2 (from A= 3.39E+06), to get rate expression per H atom. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,9. - -Verified by Karma James - -pg. 1177: Discussion on evaluated data - -Recommended data based on reverse rate and equilibrium constant - -MRH 28-Aug-2009 - -Converted to training reaction from rate rule: O_pri;C_rad/H2/Cs -""", -) - -entry( - index = 384, - label = "H2O + C2H3 <=> C2H4 + OH_p23", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (484, 'cm^3/(mol*s)', '*|/', 5), - n = 2.9, - Ea = (62.1742, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. -H2O + C2H3 --> OH + C2H4. C.D.W divided original rate expression by 2 (from A= 4.83E+02), to get rate expression per H atom. - -pg 1098, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 19,9. - -Verified by Karma James - -pg. 1196: Discussion on evaluated data - -Recommended data based on expression for CH3+H2O=CH4+OH - -MRH 28-Aug-2009 - -Converted to training reaction from rate rule: O_pri;Cd_pri_rad -""", -) - entry( index = 385, - label = "H2O + HCO_r3 <=> CH2O + OH_p23", + label = "H2O_r12 + HCO_r3 <=> CH2O + OH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (2.36e+08, 'cm^3/(mol*s)', '*|/', 5), @@ -9066,7 +7732,7 @@ ), rank = 10, shortDesc = u"""Tsang [89] literature review.""", - longDesc = + longDesc = u""" [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. H2O + HCO --> OH + CH2O. C.D.W divided original rate expression by 2 (from A= 2.35E+08), to get rate expression per H atom. @@ -9085,31 +7751,6 @@ """, ) -entry( - index = 386, - label = "H2O + CH3O-2 <=> CH4O-2 + OH_p23", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.348, 'cm^3/(mol*s)'), - n = 3.8, - Ea = (48.0742, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -H2O + CH3O --> OH + CH3OH C.D.W divided original rate expression by 2 (from A= 9.03E+08), to get rate expression per H atom.; This is Rxn. -R5 from mpaper - -Verified by Greg Magoon: note that this reaction is endothermic; the reverse (R5), appears as #267, below - -Converted to training reaction from rate rule: O_pri;O_rad/NonDeC -""", -) - entry( index = 387, label = "CH4O-2 + O_rad <=> HO + CH3O-2", @@ -9124,7 +7765,7 @@ ), rank = 10, shortDesc = u"""Warnatz [134] literature review""", - longDesc = + longDesc = u""" [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3OH + O --> CH3O + OH @@ -9135,7 +7776,7 @@ entry( index = 388, - label = "CH2 + CH4O-2 <=> CH3 + CH3O-2", + label = "CH2 + CH4O-2 <=> CH3_p23 + CH3O_p1", degeneracy = 1.0, kinetics = Arrhenius( A = (14.4, 'cm^3/(mol*s)', '*|/', 3), @@ -9147,12 +7788,12 @@ ), rank = 10, shortDesc = u"""Tsang [90] literature review.""", - longDesc = + longDesc = u""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + CH2 --> CH3O + CH3 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. //Index of Reactions and Summary of Recommended Rate Expressions. No. 38,25. @@ -9175,7 +7816,7 @@ entry( index = 389, - label = "CH4O-2 + CH3_r3 <=> CH4p + CH3O-2", + label = "CH4O-2 + CH3_r3 <=> CH4_p23 + CH3O-2", degeneracy = 1.0, kinetics = Arrhenius( A = (0.00037, 'cm^3/(mol*s)'), @@ -9187,7 +7828,7 @@ ), rank = 5, shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = + longDesc = u""" [100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. The calculated rate constants are in good agreement with experiment. CH3OH + CH3 --> CH3O + CH4 (Rxn. R3 from paper) @@ -9212,12 +7853,12 @@ ), rank = 10, shortDesc = u"""Tsang [90] literature review.""", - longDesc = + longDesc = u""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H5 --> CH3O + C2H6 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,17. @@ -9252,7 +7893,7 @@ ), rank = 10, shortDesc = u"""Tsang [91] literature review.""", - longDesc = + longDesc = u""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH3OH + iso-C3H7 --> CH3O + C3H8 @@ -9293,7 +7934,7 @@ ), rank = 10, shortDesc = u"""Tsang [92] literature review.""", - longDesc = + longDesc = u""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH3OH + tert-C4H9 --> CH3O + iso-C4H10 @@ -9333,12 +7974,12 @@ ), rank = 10, shortDesc = u"""Tsang [90] literature review.""", - longDesc = + longDesc = u""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H3 --> CH3O + C2H4 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,19. @@ -9369,12 +8010,12 @@ ), rank = 10, shortDesc = u"""Tsang [90] literature review.""", - longDesc = + longDesc = u""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H --> CH3O + C2H2 -pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. +pg 475, Chemical Kinetic Database For Combustion Chemistry, Part 2 - Methanol. Index of Reactions and Summary of Recommended Rate Expressions. No. 38,21. @@ -9391,31 +8032,6 @@ """, ) -entry( - index = 395, - label = "OH_p23 + CH4O-2 <=> H2O + CH3O-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (17.3, 'cm^3/(mol*s)'), - n = 3.4, - Ea = (-4.76976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. -The calculated rate constants are in good agreement with experiment. CH3OH + OH --> CH3O + H2O (Rxn. R5 from paper) - -Verified by Greg Magoon (cf. reverse, #258, above) - -Converted to training reaction from rate rule: O/H/NonDeC;O_pri_rad -""", -) - entry( index = 396, label = "H2O2 + C4H9O <=> C4H10O + HO2_r3", @@ -9430,7 +8046,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -9468,7 +8084,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -9506,7 +8122,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -9544,7 +8160,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -9582,7 +8198,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -9612,7 +8228,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -9642,7 +8258,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -9672,7 +8288,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -9702,7 +8318,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -9732,7 +8348,7 @@ ), rank = 11, shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO """, @@ -9752,7 +8368,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -9766,10 +8382,10 @@ The computed pre-exponential factor was divided by 2 (symmetry of CH2O), from 6.13e-02 to 3.065e-02. There are no rate coefficients for this reaction in the literature (based on MRH's limited search). - Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of + Tsang {J. Phys. Chem. Ref. Data 20 (1991) 221-273} recommends the following for the reaction of CH2O + H2C=CH-*CH2 = HCO + H2C=CH-CH3: k(T) = 1.26e+08 * T^1.9 * exp(-18.184 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 25-85x faster than MRH's calculation over the range 600-2000K. - + The previous estimate by RMG for this reaction was: k(T) = 5.500e+03 * T^2.81 * exp(-5.86 kcal/mol / RT) cm3 mol-1 s-1. This rate coefficient is 80-13,000x faster than MRH's calculation over the range 600-2000K. @@ -9791,7 +8407,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -9821,7 +8437,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -9851,7 +8467,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -9881,7 +8497,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -9911,7 +8527,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -9941,7 +8557,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -9971,7 +8587,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -10005,7 +8621,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -10039,7 +8655,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -10069,7 +8685,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. @@ -10099,7 +8715,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -10133,7 +8749,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -10167,7 +8783,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -10197,7 +8813,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -10227,7 +8843,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -10261,7 +8877,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -10291,7 +8907,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -10321,7 +8937,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -10351,7 +8967,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -10381,7 +8997,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. @@ -10411,7 +9027,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -10441,7 +9057,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. @@ -10457,32 +9073,6 @@ """, ) -entry( - index = 429, - label = "HO2_r3 + C3H6 <=> H2O2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00173499, 'cm^3/(mol*s)'), - n = 4.65, - Ea = (40.9195, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""SSM due to lack of better value ref rate rule 525""", - longDesc = -u""" -This rate rules matches C=C-CH3 + HO-O* <=> C=C-CH2* + H2O2 - -Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 525) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -Converted to training reaction from rate rule: C/H3/Cd;O_rad/NonDeO -""", -) - entry( index = 430, label = "HO2_r3 + C4H8-2 <=> H2O2 + C4H7-2", @@ -10497,7 +9087,7 @@ ), rank = 11, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. @@ -10527,7 +9117,7 @@ ), rank = 11, shortDesc = u"""SSM due to lack of better value ref rate rule 527""", - longDesc = + longDesc = u""" This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* @@ -10553,7 +9143,7 @@ ), rank = 11, shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 The rate rule is valid in a range of temperature from 300 -2000 K. @@ -10572,144 +9162,25 @@ ) entry( - index = 433, - label = "HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4", - degeneracy = 2.0, + index = 437, + label = "CH4_r12 + C2 <=> C2H-2 + CH3_p1", + degeneracy = 8.0, kinetics = Arrhenius( - A = (0.000508, 'cm^3/(mol*s)'), - n = 4.59, - Ea = (29.9574, 'kJ/mol'), + A = (6e+13, 'cm^3/(mol*s)', '+|-', 1.6e+12), + n = 0, + Ea = (4.3932, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmin = (294, 'K'), + Tmax = (376, 'K'), ), - rank = 11, - shortDesc = u"""SSM due to lack of better value ref rate rule 529""", - longDesc = + rank = 10, + shortDesc = u"""Matsugi et al 10.1021/jp1012494""", + longDesc = u""" -This rate rules matches Cs-CH2-C=C + HO-O* <=> Cs-CH*-C=C + H2O2 - -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 529) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. +For CH4 + C2 = CH3 + C2H -NY added CS to the definition of 'C/H2/OneDeC'. This rule could be over-generalizing now. Be sure to double check -this when doing training reaction conversions. - -Converted to training reaction from rate rule: C/H2/OneDeC;O_rad/NonDeO -""", -) - -entry( - index = 434, - label = "HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000508, 'cm^3/(mol*s)'), - n = 4.59, - Ea = (29.9574, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to get per-H value. -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H7/c1-3-4-2/h3-4H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - -Converted to training reaction from rate rule: C/H2/Cd\H_Cd\H2/Cs\H3;O_rad/NonDeO -""", -) - -entry( - index = 435, - label = "H2O2 + C2H3 <=> C2H4 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2, 'cm^3/(mol*s)'), - n = 3.52, - Ea = (-31.2963, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""SSM due to lack of better value ref rate rule 531""", - longDesc = -u""" -This rate rules matches C-HC=CH* + H2O2 <=> C-HC=CH2 + HO=O* - -Due to lack of better estimate SSM has given this node the value obtained from 1-Butene + HO2 calculations (Rate rule 531) -The rate was calculated using CBS-QB3 w/o hindered rotors and is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -Converted to training reaction from rate rule: H2O2;Cd_pri_rad -""", -) - -entry( - index = 436, - label = "H2O2 + C4H7-5 <=> C4H8-5 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2, 'cm^3/(mol*s)'), - n = 3.52, - Ea = (-31.2963, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", - longDesc = -u""" -SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 2 to account for summetry of H2O2 -The rate rule is valid in a range of temperature from 300 -2000 K. -The Wigner tunneling currection that was used to account for tunneling. - -InChI=1/C4H7/c1-3-4-2/h1,3H,4H2,2H3 (external symmetry number = 1, spin multiplicity = 2) - + -H2O2 (external symmetry number = 2, spin multiplicity = 1) - <=> (TS: external symmetry number = 1, spin multiplicity = 2) -InChI=1/C4H8/c1-3-4-2/h3H,1,4H2,2H3 (external symmetry number = 1, spin multiplicity = 1) - + -HO2 (external symmetry number = 1, spin multiplicity = 2) - -Converted to training reaction from rate rule: H2O2;Cd_Cd\H\Cs|H2|Cs_pri_rad -""", -) - -entry( - index = 437, - label = "CH4b + C2 <=> C2H-2 + CH3_p23", - degeneracy = 8.0, - kinetics = Arrhenius( - A = (6e+13, 'cm^3/(mol*s)', '+|-', 1.6e+12), - n = 0, - Ea = (4.3932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (294, 'K'), - Tmax = (376, 'K'), - ), - rank = 10, - shortDesc = u"""Matsugi et al 10.1021/jp1012494""", - longDesc = -u""" -For CH4 + C2 = CH3 + C2H - -J. Phys. Chem. A 2010, 114, 4580-4585 -http://dx.doi.org/10.1021/jp1012494 +J. Phys. Chem. A 2010, 114, 4580-4585 +http://dx.doi.org/10.1021/jp1012494 Rate Constants and Kinetic Isotope Effects on the Reaction of C2($X^1\Sigma_g^+$) with CH4 and CD4. Akira Matsugi, Kohsuke Suma, and Akira Miyoshi @@ -10718,13 +9189,13 @@ rates are plotted but the expression is not reported. k = (10.0 +- 2.1)E-11 exp[-(4.4+-0.5 kJ mol)/RT] cm3 molecule-1 s-1 -which gives +which gives A = 6e13+-1.3e13 cm3/mole/s n = 0 Ea = 1.05+-0.12 kcal/mol The degeneracy of this reaction is 8 though, so per-site A is: A = 7.5e12+-1.6e12 - + (See also doi:10.1063/1.3480395 for reactions of C2, but that may be the wrong electronic state.) Converted to training reaction from rate rule: C_methane;C2b @@ -10745,7 +9216,7 @@ ), rank = 6, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = + longDesc = u""" Exact reaction: HOOH + *O-CH=CH-C2H5 <=> HO-CH=CH-C2H5 + HOO* Rxn family nodes: H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3 @@ -10782,7 +9253,7 @@ ), rank = 6, shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", - longDesc = + longDesc = u""" Rxn family nodes: H2O2 + O_rad/OneDeC @@ -10793,43 +9264,6 @@ """, ) -entry( - index = 440, - label = "H2O2 + CH3O2 <=> CH4O2 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.184, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, - Ea = (27.7399, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = -u""" -Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* -Rxn family nodes: H2O2 + OOCH3 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 1.84e-1 (T/1K)^3.96 exp(-6.63 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be 1-3 orders of magnitude faster -than calculations of MHS. - -Converted to training reaction from rate rule: H2O2;OOC -""", -) - entry( index = 441, label = "C4H8-4 + CH3O2 <=> CH4O2 + C4H7-4", @@ -10844,7 +9278,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -10877,43 +9311,6 @@ """, ) -entry( - index = 442, - label = "H2O2 + C3H5 <=> C3H6 + HO2_r3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0702, 'cm^3/(mol*s)', '*|/', 3), - n = 4.22, - Ea = (45.773, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", - longDesc = -u""" -MHS CBS-QB3 calculations w/1d hindered rotor corrections -Exact reaction: *CH2-CH=CH2 + H2O2 = CH3-CH=CH2 + HO2 - -MHS computed rate coefficient using CBS-QB3 method, see _[MRHCBSQB3RRHO] for general algorithm -employed. Two differences:: - 1) the k(T) was calculated from 600 to 2000 K, in 200 K increments. - 2) Low-frequency torsional modes were treated as 1-d separable hindered rotors. The scans - were performed at the B3LYP/6-31G(d) level. - -MHS computed the fitted Arrhenius expression to be: k(T) = 3.51e-2 (T/1K)^4.22 exp(-9.86 kcal mol-1 / RT) cm3 mol-1 s-1. -The pre-exponential was divided by 2 to get the per-H event. The uncertainty in the E0 -was estimated to be 2 kcal mol-1 (general accuracy of CBS-QB3 calculations) and the uncertainty -in the A parameter was MRH guess. - -RMG previously estimated the kinetics of the titled reaction to be ~2 orders of magnitude faster -than calculations of MHS. - -Converted to training reaction from rate rule: H2O2;C_rad/H2/Cd\H_Cd\H2 -""", -) - entry( index = 443, label = "HO2_r3 + C4H8O-3 <=> H2O2 + C4H7O-3", @@ -10928,7 +9325,7 @@ ), rank = 6, shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", - longDesc = + longDesc = u""" MHS CBS-QB3 calculations without 1d hindered rotor correction (due to presence of hydrogen bond interactions) Exact reaction: HO2 + CH3-CH2-CH2-CH=O = H2O2 + CH3-CH2-CH2-C*=O @@ -10946,7 +9343,7 @@ entry( index = 444, - label = "OH_p23 + C7H8 <=> H2O + C7H7", + label = "OH_r3 + C7H8 <=> H2O_p23 + C7H7", degeneracy = 3.0, kinetics = Arrhenius( A = (1.26e+13, 'cm^3/(mol*s)'), @@ -10958,7 +9355,7 @@ ), rank = 6, shortDesc = u"""Tully et al. experimental data (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad """, @@ -10978,7 +9375,7 @@ ), rank = 6, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO """, @@ -10998,7 +9395,7 @@ ), rank = 11, shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO """, @@ -11018,7 +9415,7 @@ ), rank = 11, shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO """, @@ -11038,7 +9435,7 @@ ), rank = 6, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cb;O2b """, @@ -11058,7 +9455,7 @@ ), rank = 11, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CbCs;O2b """, @@ -11078,7 +9475,7 @@ ), rank = 11, shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs2Cb;O2b """, @@ -11098,7 +9495,7 @@ ), rank = 11, shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC """, @@ -11118,7 +9515,7 @@ ), rank = 6, shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC """, @@ -11138,7 +9535,7 @@ ), rank = 11, shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs """, @@ -11158,7 +9555,7 @@ ), rank = 11, shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs """, @@ -11178,7 +9575,7 @@ ), rank = 11, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs """, @@ -11198,7 +9595,7 @@ ), rank = 6, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs """, @@ -11218,7 +9615,7 @@ ), rank = 11, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe """, @@ -11238,7 +9635,7 @@ ), rank = 6, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe """, @@ -11258,7 +9655,7 @@ ), rank = 11, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs """, @@ -11278,7 +9675,7 @@ ), rank = 11, shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs """, @@ -11298,7 +9695,7 @@ ), rank = 11, shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO """, @@ -11318,7 +9715,7 @@ ), rank = 6, shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO """, @@ -11338,7 +9735,7 @@ ), rank = 6, shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS """, @@ -11358,7 +9755,7 @@ ), rank = 6, shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs """, @@ -11378,7 +9775,7 @@ ), rank = 6, shortDesc = u"""CAC CBS-QB3 1dhr""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad """, @@ -11386,7 +9783,7 @@ entry( index = 466, - label = "CH3_r3 + C3H6S <=> CH4p + C3H5S", + label = "CH3_r3 + C3H6S <=> CH4_p23 + C3H5S", degeneracy = 2.0, kinetics = Arrhenius( A = (24.2, 'cm^3/(mol*s)'), @@ -11398,7 +9795,7 @@ ), rank = 6, shortDesc = u"""CAC CBS-QB3 1dhr""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad """, @@ -11418,40 +9815,12 @@ ), rank = 10, shortDesc = u"""CAC CBS-QB3, HO approx""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC """, ) -entry( - index = 468, - label = "H + CH4O <=> H2_p + CH3O_p1", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (1353, 'cm^3/(mol*s)'), - n = 3.2, - Ea = (14.6022, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations. added by Greg Magoon 08/25/09""", - longDesc = -u""" -[100] Jodkowski, J.T.; Rauez, M.-T.; Rayez, J.-C. J. Phys. Chem. A. 1999, 103, 3750. - -CH3OH + H --> CH2OH + H2 (Rxn. R2 in paper) - -divided original rate expression by 3 to get rate expression per H atom. - -Created by Greg Magoon; maximum error of fitted expression from tabular data for kr2 is 20% (cf. p. 3758); rank of 2 assigned based on rank for other values reported in the paper in the rateLibrary (also 2) - -Converted to training reaction from rate rule: C/H3/O;H_rad -""", -) - entry( index = 469, label = "C4H10O-10 + C3H7 <=> C3H8 + C4H9O-10", @@ -11466,7 +9835,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", - longDesc = + longDesc = u""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. @@ -11500,7 +9869,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad """, @@ -11508,7 +9877,7 @@ entry( index = 471, - label = "CH2S + CH3_r3 <=> CH4p + CHS_p1", + label = "CH2S + CH3_r3 <=> CH4_p23 + CHS_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (166400, 'cm^3/(mol*s)'), @@ -11520,7 +9889,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: CS_pri;C_methyl """, @@ -11528,7 +9897,7 @@ entry( index = 472, - label = "OH + H2S_r <=> H2O_p + SH_p1", + label = "OH_r3 + H2S_r <=> H2O_p23 + SH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (1.26e+08, 'cm^3/(mol*s)'), @@ -11540,7 +9909,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: S_pri;O_pri_rad """, @@ -11548,19 +9917,19 @@ entry( index = 473, - label = "OH + CH3SH_r1 <=> H2O_p + CH3S", + label = "OH_r3 + CH3SH_r1 <=> H2O_p23 + CH3S", degeneracy = 1.0, kinetics = Arrhenius( A = (203000, 'cm^3/(mol*s)'), n = 2.41, Ea = (-17.531, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), + Tmin = (500, 'K'), Tmax = (1500, 'K'), ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad """, @@ -11580,7 +9949,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC """, @@ -11600,7 +9969,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: S_pri;O_rad/NonDeC """, @@ -11620,7 +9989,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS """, @@ -11628,7 +9997,7 @@ entry( index = 477, - label = "C2H6OS + CH3_r3 <=> CH4p + C2H5OS", + label = "C2H6OS + CH3_r3 <=> CH4_p23 + C2H5OS", degeneracy = 1.0, kinetics = Arrhenius( A = (0.512, 'cm^3/(mol*s)'), @@ -11640,7 +10009,7 @@ ), rank = 6, shortDesc = u"""CAC calculation CBS-QB3 1dhr""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/CsOS;Cs_rad """, @@ -11648,7 +10017,7 @@ entry( index = 478, - label = "CH2OS + CH3_r3 <=> CH4p + CHOS", + label = "CH2OS + CH3_r3 <=> CH4_p23 + CHOS", degeneracy = 1.0, kinetics = Arrhenius( A = (1.34, 'cm^3/(mol*s)'), @@ -11660,7 +10029,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: S/H/CO;Cs_rad """, @@ -11680,7 +10049,7 @@ ), rank = 6, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad """, @@ -11700,7 +10069,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad """, @@ -11720,7 +10089,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad """, @@ -11740,7 +10109,7 @@ ), rank = 5, shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC """, @@ -11748,7 +10117,7 @@ entry( index = 483, - label = "NH2_p23 + C2H6 <=> NH3_r + C2H5", + label = "NH2_r3 + C2H6 <=> NH3_p23 + C2H5", degeneracy = 6.0, kinetics = Arrhenius( A = (5.52e+06, 'cm^3/(mol*s)'), @@ -11760,7 +10129,7 @@ ), rank = 6, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C_pri;NH2_rad """, @@ -11768,7 +10137,7 @@ entry( index = 484, - label = "CH3_p23 + C7H12 <=> CH4b + C7H11", + label = "CH3_r3+ C7H12 <=> CH4_p23 + C7H11", degeneracy = 8.0, kinetics = Arrhenius( A = (0.1016, 'cm^3/(mol*s)'), @@ -11780,7 +10149,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl """, @@ -11788,7 +10157,7 @@ entry( index = 485, - label = "NH2_p23 + C3H8 <=> NH3_r + C3H7", + label = "NH2_r3 + C3H8 <=> NH3_p23 + C3H7", degeneracy = 2.0, kinetics = Arrhenius( A = (1.84e+06, 'cm^3/(mol*s)'), @@ -11800,7 +10169,7 @@ ), rank = 6, shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C_sec;NH2_rad """, @@ -11820,7 +10189,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs """, @@ -11828,7 +10197,7 @@ entry( index = 487, - label = "NH2_p23 + iC4H10b <=> NH3_r + C4H9-4", + label = "NH2_r3 + iC4H10b <=> NH3_p23 + C4H9-4", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -11840,7 +10209,7 @@ ), rank = 6, shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C_ter;NH2_rad """, @@ -11860,7 +10229,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC """, @@ -11868,7 +10237,7 @@ entry( index = 489, - label = "H + NH3_r <=> H2 + NH2_p23", + label = "H + NH3_r12 <=> H2 + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (7.2e+08, 'cm^3/(mol*s)'), @@ -11880,7 +10249,7 @@ ), rank = 6, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: N3s_H;H_rad """, @@ -11900,7 +10269,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3 """, @@ -11908,7 +10277,7 @@ entry( index = 491, - label = "NH3_r + O_rad <=> HO + NH2_p23", + label = "NH3_r12 + O_rad <=> HO + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (5.1e+08, 'cm^3/(mol*s)'), @@ -11920,7 +10289,7 @@ ), rank = 6, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: N3s_H;O_atom_triplet """, @@ -11940,7 +10309,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd """, @@ -11948,7 +10317,7 @@ entry( index = 493, - label = "OH_p23 + NH3_r <=> H2O + NH2_p23", + label = "OH_r3 + NH3_r12 <=> H2O_p23 + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (3.6e+06, 'cm^3/(mol*s)'), @@ -11960,7 +10329,7 @@ ), rank = 6, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: N3s_H;O_pri_rad """, @@ -11980,7 +10349,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs """, @@ -11988,7 +10357,7 @@ entry( index = 495, - label = "CH3_p23 + NH3_r <=> CH4b + NH2_p23", + label = "CH3_r3+ NH3_r12 <=> CH4_p23 + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (2.43e+06, 'cm^3/(mol*s)'), @@ -12000,7 +10369,7 @@ ), rank = 6, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: N3s_H;C_methyl """, @@ -12020,7 +10389,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2 """, @@ -12040,7 +10409,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd """, @@ -12060,7 +10429,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs """, @@ -12080,7 +10449,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct """, @@ -12100,7 +10469,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs """, @@ -12120,7 +10489,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2 """, @@ -12140,7 +10509,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt """, @@ -12160,7 +10529,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs """, @@ -12180,7 +10549,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb """, @@ -12200,7 +10569,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs """, @@ -12220,7 +10589,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2 """, @@ -12240,7 +10609,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad """, @@ -12260,7 +10629,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC """, @@ -12280,7 +10649,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd """, @@ -12300,7 +10669,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad """, @@ -12320,7 +10689,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct """, @@ -12328,7 +10697,7 @@ entry( index = 512, - label = "CH3_p23 + C7H12-2 <=> CH4b + C7H11-2", + label = "CH3_r3+ C7H12-2 <=> CH4_p23 + C7H11-2", degeneracy = 2.0, kinetics = Arrhenius( A = (0.0366, 'cm^3/(mol*s)'), @@ -12340,7 +10709,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl """, @@ -12360,7 +10729,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs """, @@ -12380,7 +10749,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC """, @@ -12400,7 +10769,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3 """, @@ -12420,7 +10789,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd """, @@ -12440,7 +10809,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs """, @@ -12460,7 +10829,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2 """, @@ -12480,7 +10849,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd """, @@ -12500,7 +10869,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs """, @@ -12520,7 +10889,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct """, @@ -12540,7 +10909,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs """, @@ -12560,7 +10929,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2 """, @@ -12580,7 +10949,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt """, @@ -12600,7 +10969,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs """, @@ -12620,7 +10989,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb """, @@ -12640,7 +11009,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs """, @@ -12660,7 +11029,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2 """, @@ -12680,7 +11049,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad """, @@ -12700,7 +11069,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC """, @@ -12720,7 +11089,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd """, @@ -12740,7 +11109,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad """, @@ -12760,7 +11129,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct """, @@ -12768,7 +11137,7 @@ entry( index = 534, - label = "CH3_p23 + C7H12-3 <=> CH4b + C7H11-3", + label = "CH3_r3+ C7H12-3 <=> CH4_p23 + C7H11-3", degeneracy = 2.0, kinetics = Arrhenius( A = (0.01452, 'cm^3/(mol*s)'), @@ -12780,7 +11149,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl """, @@ -12800,7 +11169,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs """, @@ -12820,7 +11189,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC """, @@ -12840,7 +11209,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3 """, @@ -12860,7 +11229,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd """, @@ -12880,7 +11249,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs """, @@ -12900,7 +11269,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2 """, @@ -12920,7 +11289,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd """, @@ -12940,7 +11309,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs """, @@ -12960,7 +11329,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct """, @@ -12980,7 +11349,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs """, @@ -13000,7 +11369,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2 """, @@ -13020,7 +11389,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt """, @@ -13040,7 +11409,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs """, @@ -13060,7 +11429,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb """, @@ -13080,7 +11449,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs """, @@ -13100,7 +11469,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2 """, @@ -13120,7 +11489,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad """, @@ -13140,7 +11509,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC """, @@ -13160,7 +11529,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd """, @@ -13180,7 +11549,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad """, @@ -13200,7 +11569,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct """, @@ -13208,7 +11577,7 @@ entry( index = 556, - label = "CH3_p23 + C8H14 <=> CH4b + C8H13", + label = "CH3_r3+ C8H14 <=> CH4_p23 + C8H13", degeneracy = 2.0, kinetics = Arrhenius( A = (0.0133, 'cm^3/(mol*s)'), @@ -13220,7 +11589,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl """, @@ -13240,7 +11609,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs """, @@ -13260,7 +11629,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC """, @@ -13280,7 +11649,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3 """, @@ -13300,7 +11669,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd """, @@ -13320,7 +11689,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs """, @@ -13340,7 +11709,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2 """, @@ -13360,7 +11729,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd """, @@ -13380,7 +11749,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs """, @@ -13400,7 +11769,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct """, @@ -13420,7 +11789,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs """, @@ -13440,7 +11809,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2 """, @@ -13460,7 +11829,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt """, @@ -13480,7 +11849,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs """, @@ -13500,7 +11869,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb """, @@ -13520,7 +11889,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs """, @@ -13540,7 +11909,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2 """, @@ -13560,7 +11929,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad """, @@ -13580,7 +11949,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC """, @@ -13600,7 +11969,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd """, @@ -13620,7 +11989,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad """, @@ -13640,7 +12009,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct """, @@ -13648,7 +12017,7 @@ entry( index = 578, - label = "CH3_p23 + C9H16 <=> CH4b + C9H15", + label = "CH3_r3+ C9H16 <=> CH4_p23 + C9H15", degeneracy = 4.0, kinetics = Arrhenius( A = (0.0416, 'cm^3/(mol*s)'), @@ -13660,7 +12029,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl """, @@ -13680,7 +12049,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs """, @@ -13700,7 +12069,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC """, @@ -13720,7 +12089,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3 """, @@ -13740,7 +12109,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd """, @@ -13760,7 +12129,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs """, @@ -13780,7 +12149,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2 """, @@ -13800,7 +12169,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd """, @@ -13820,7 +12189,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs """, @@ -13840,7 +12209,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct """, @@ -13860,7 +12229,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs """, @@ -13880,7 +12249,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2 """, @@ -13900,7 +12269,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt """, @@ -13920,7 +12289,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs """, @@ -13940,7 +12309,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb """, @@ -13960,7 +12329,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs """, @@ -13980,7 +12349,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2 """, @@ -14000,7 +12369,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad """, @@ -14020,7 +12389,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC """, @@ -14040,7 +12409,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd """, @@ -14060,7 +12429,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad """, @@ -14080,7 +12449,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct """, @@ -14088,7 +12457,7 @@ entry( index = 600, - label = "CH3_p23 + C9H16-2 <=> CH4b + C9H15-2", + label = "CH3_r3+ C9H16-2 <=> CH4_p23 + C9H15-2", degeneracy = 2.0, kinetics = Arrhenius( A = (0.0302, 'cm^3/(mol*s)'), @@ -14100,7 +12469,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl """, @@ -14120,7 +12489,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs """, @@ -14140,7 +12509,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC """, @@ -14160,7 +12529,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3 """, @@ -14180,7 +12549,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd """, @@ -14200,7 +12569,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs """, @@ -14220,7 +12589,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2 """, @@ -14240,7 +12609,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd """, @@ -14260,7 +12629,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs """, @@ -14280,7 +12649,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct """, @@ -14300,7 +12669,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs """, @@ -14320,7 +12689,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2 """, @@ -14340,7 +12709,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt """, @@ -14360,7 +12729,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs """, @@ -14380,7 +12749,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb """, @@ -14400,7 +12769,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs """, @@ -14420,7 +12789,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2 """, @@ -14440,7 +12809,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad """, @@ -14460,7 +12829,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC """, @@ -14480,7 +12849,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd """, @@ -14500,7 +12869,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad """, @@ -14520,7 +12889,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct """, @@ -14528,22 +12897,23 @@ entry( index = 622, - label = "H + NH3_r <=> H2 + NH2_p23", + label = "H + NH3_r12 <=> H2 + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius(A=(2.89e+06, 'cm^3/(mol*s)'), n=2.23036, Ea=(10407, 'cal/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(2500, 'K')), rank = 1, - shortDesc = u"""HEAT""", - longDesc = + shortDesc = u"""Added by Beat Buesser""", + longDesc = u""" -T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 -calculations done at the HEAT-456QP level of theory +Added by Beat Buesser, value for reaction: NH3 + H = NH2_r3 + H2 (B&D #6) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", + +Converted to training reaction from rate rule: NH3;H_rad """, ) entry( index = 623, - label = "OH_p23 + NH3_r <=> H2O + NH2_p23", + label = "OH_r3 + NH3_r12 <=> H2O_p23 + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (1.5e+08, 'cm^3/(mol*s)'), @@ -14555,9 +12925,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH3 + OH = NH2 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH3 + OH = NH2_r3 + H2O (B&D #7) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH3;O_pri_rad """, @@ -14565,7 +12935,7 @@ entry( index = 624, - label = "NH3_r + O_rad <=> HO + NH2_p23", + label = "NH3_r12 + O_rad <=> HO + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (2.82e+07, 'cm^3/(mol*s)'), @@ -14577,9 +12947,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH3 + O = NH2 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH3 + O = NH2_r3 + OH (B&D #8) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH3;O_atom_triplet """, @@ -14599,9 +12969,9 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2_r3 + H = NH + H2 (B&D #9) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -14619,15 +12989,15 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2_r3 + O = NH + OH (B&D #15d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) entry( index = 627, - label = "OH_p23 + NH2_r12 <=> H2O + NH_p23", + label = "OH_r3 + NH2_r12<=> H2O_p23 + NH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -14639,9 +13009,9 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2_r3 + OH = NH + H2O (B&D #16b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", """, ) @@ -14659,9 +13029,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2 + NH2 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2_r3 + NH2_r3 = NH3 + NH (B&D #17e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad_H;NH2_rad """, @@ -14669,7 +13039,7 @@ entry( index = 629, - label = "NH2_r12 + CH3_r3 <=> CH4p + NH_p1", + label = "NH2_r12 + CH3_r3 <=> CH4_p23 + NH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (5.6e+06, 'cm^3/(mol*s)'), @@ -14681,9 +13051,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH3 + NH2 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH3 + NH2_r3 = CH4 + NH (B&D #21e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH2_rad_H;C_methyl """, @@ -14691,7 +13061,7 @@ entry( index = 630, - label = "NH2_r3 + CH3 <=> NH3_p23 + CH2_p1", + label = "NH2_r3 + CH3_r12 <=> NH3_p23 + CH2_p1", degeneracy = 3.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -14703,9 +13073,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH3 + NH2 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH3 + NH2_r3 = CH2 + NH3 (B&D #21f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: CH3_rad_H;NH2_rad """, @@ -14720,12 +13090,12 @@ n = 0.1, Ea = (88.9518, 'kJ/mol'), T0 = (1, 'K'), - Tmin = (300, 'K'), + Tmin = (500, 'K'), Tmax = (2000, 'K'), ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N + OH = NH + O (B&D #26b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14747,9 +13117,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH + NH2 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH + NH2_r3 = NH3 + N (B&D #27b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH_triplet_H;NH2_rad """, @@ -14757,7 +13127,7 @@ entry( index = 633, - label = "OH + HN <=> H2O_p + N", + label = "OH_r3 + HN <=> H2O_p23 + N", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -14769,7 +13139,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH + OH = N + H2O (B&D #27c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14791,7 +13161,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH + H = N + H2 (B&D #27d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14813,7 +13183,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH + O = N + OH (B&D #27e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14823,7 +13193,7 @@ entry( index = 636, - label = "HN + CH3_r3 <=> CH4p + N", + label = "HN + CH3_r3 <=> CH4_p23 + N", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -14835,7 +13205,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH + CH3 = CH4 + N (B&D #27f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14857,7 +13227,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + H = NNH + H2 (B&D #29c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14879,7 +13249,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + O = NNH + OH (B&D #29c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14889,7 +13259,7 @@ entry( index = 639, - label = "OH + H2N2 <=> H2O_p + HN2", + label = "OH_r3 + H2N2 <=> H2O_p23 + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -14901,7 +13271,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + OH = NNH + H2O (B&D #29c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14923,9 +13293,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: N2H2 + NH2 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: N2H2 + NH2_r3 = NNH + NH3 (B&D #29c4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3d/H/NonDeN;NH2_rad """, @@ -14933,7 +13303,7 @@ entry( index = 641, - label = "H2N2 + CH3_r3 <=> CH4p + HN2", + label = "H2N2 + CH3_r3 <=> CH4_p23 + HN2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -14945,7 +13315,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H2 + CH3 = NNH + CH4 (B&D #29c5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14967,9 +13337,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: N2H2 + NH = NNH + NH2_r3 (B&D #29d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3d/H/NonDeN;NH_triplet """, @@ -14977,7 +13347,7 @@ entry( index = 643, - label = "OH + N2H3_r12 <=> H2O_p + H2NN(S)_p23", + label = "OH_r3 + N2H3_r12 <=> H2O_p23 + H2N2-3", degeneracy = 1.0, kinetics = Arrhenius( A = (3e+13, 'cm^3/(mol*s)'), @@ -14989,7 +13359,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + OH = H2NN + H2O (B&D #31d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -14999,7 +13369,7 @@ entry( index = 644, - label = "N2H3_r12 + CH3_r3 <=> CH4p + H2NN(S)_p23", + label = "N2H3_r12 + CH3_r3 <=> CH4_p23 + H2N2-3", degeneracy = 1.0, kinetics = Arrhenius( A = (3e+13, 'cm^3/(mol*s)'), @@ -15011,7 +13381,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H3 + CH3 = H2NN + CH4 (B&D #31e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15021,7 +13391,7 @@ entry( index = 645, - label = "NH2_r3 + N2H3_r12 <=> NH3_p23 + H2NN(S)_p23", + label = "NH2_r3 + N2H3_r12 <=> NH3_p23 + H2N2-3", degeneracy = 1.0, kinetics = Arrhenius( A = (3e+13, 'cm^3/(mol*s)'), @@ -15033,9 +13403,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: N2H3 + NH2 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: N2H3 + NH2_r3 = H2NN + NH3 (B&D #31f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;NH2_rad """, @@ -15043,7 +13413,7 @@ entry( index = 646, - label = "H + N2H4_r12 <=> H2_p + N2H3_r3", + label = "H + N2H4_r12 <=> H2_p + N2H3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (3.84e+09, 'cm^3/(mol*s)'), @@ -15055,7 +13425,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + H = N2H3 + H2 (B&D #32a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15065,7 +13435,7 @@ entry( index = 647, - label = "N2H4_r12 + O_rad <=> HO + N2H3_r3", + label = "N2H4_r12 + O_rad <=> HO + N2H3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (2.68e+09, 'cm^3/(mol*s)'), @@ -15077,7 +13447,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + O = N2H3 + OH (B&D #32b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15087,7 +13457,7 @@ entry( index = 648, - label = "OH_p23 + N2H4_r12 <=> H2O + N2H3_r3", + label = "OH_r3 + N2H4_r12 <=> H2O_p23 + N2H3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.92e+07, 'cm^3/(mol*s)'), @@ -15099,7 +13469,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + OH = N2H3 + H2O (B&D #32c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15109,7 +13479,7 @@ entry( index = 649, - label = "CH3_p23 + N2H4_r12 <=> CH4b + N2H3_r3", + label = "CH3_r3+ N2H4_r12 <=> CH4_p23 + N2H3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.32e+07, 'cm^3/(mol*s)'), @@ -15121,7 +13491,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: N2H4 + CH3 = N2H3 + CH4 (B&D #32d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15131,7 +13501,7 @@ entry( index = 650, - label = "NH2_p23 + N2H4_r12 <=> NH3_r + N2H3_r3", + label = "NH2_r3 + N2H4_r12 <=> NH3_p23 + N2H3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (1.48e+07, 'cm^3/(mol*s)'), @@ -15143,9 +13513,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: N2H4 + NH2 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: N2H4 + NH2_r3 = N2H3 + NH3 (B&D #32e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3s/H2/NonDeN;NH2_rad """, @@ -15153,7 +13523,7 @@ entry( index = 651, - label = "OH_p23 + HNO_r <=> H2O + NO", + label = "OH_r3 + HNO_r <=> H2O_p23 + NO", degeneracy = 1.0, kinetics = Arrhenius( A = (1.3e+07, 'cm^3/(mol*s)'), @@ -15165,7 +13535,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNO + OH = NO + H2O (B&D #36c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15187,7 +13557,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNO + H = H2 + NO (B&D #36d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15209,7 +13579,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNO + O = OH + NO (B&D #36e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15231,9 +13601,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: HNO + NH2 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: HNO + NH2_r3 = NH3 + NO (B&D #36f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3d/H/NonDeO;NH2_rad """, @@ -15253,7 +13623,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNO + O2 = NO + HO2 (B&D #36h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15263,7 +13633,7 @@ entry( index = 656, - label = "HNO_r + CH3_r3 <=> CH4p + NO_p", + label = "HNO_r + CH3_r3 <=> CH4_p23 + NO_p", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -15275,7 +13645,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNO + CH3 = NO + CH4 (B&D #36i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15297,7 +13667,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HONO + H = H2 + NO2 (B&D #40b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15319,7 +13689,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HONO + O = OH + NO2 (B&D #40c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15329,7 +13699,7 @@ entry( index = 659, - label = "OH + CH3NO <=> H2O_p + CH2NO", + label = "OH_r3 + CH3NO <=> H2O_p23 + CH2NO", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -15341,7 +13711,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HONO + OH = H2O + NO2 (B&D #40d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15351,7 +13721,7 @@ entry( index = 660, - label = "CH3NO + CH3_r3 <=> CH4p + CH2NO", + label = "CH3NO + CH3_r3 <=> CH4_p23 + CH2NO", degeneracy = 1.0, kinetics = Arrhenius( A = (810000, 'cm^3/(mol*s)'), @@ -15363,7 +13733,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HONO + CH3 = NO2 + CH4 (B&D #40e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15385,9 +13755,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: HONO + NH2 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: HONO + NH2_r3 = NO2 + NH3 (B&D #40f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O/H/OneDeN;NH2_rad """, @@ -15395,7 +13765,7 @@ entry( index = 662, - label = "OH + HCN_r <=> H2O_p + CN", + label = "OH_r3 + HCN_r <=> H2O_p23 + CN", degeneracy = 1.0, kinetics = Arrhenius( A = (3.9e+06, 'cm^3/(mol*s)'), @@ -15407,7 +13777,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HCN + OH = CN + H2O (B&D #42a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15421,17 +13791,17 @@ degeneracy = 1.0, kinetics = Arrhenius( A = (4.2e+10, 'cm^3/(mol*s)'), - n = 1.83, - Ea = (91.2112, 'kJ/mol'), + n = 0.4, + Ea = (86.507, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (2000, 'K'), ), rank = 2, - shortDesc = u"""Added by Beat Buesser""", - longDesc = + shortDesc = u"""Added by Matt Johnson""", + longDesc = u""" -Added by Beat Buesser, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Matt Johnson, value for reaction: HCN + O = CN + OH (B&D #42c3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: Ct/H/NonDeN;O_atom_triplet """, @@ -15451,7 +13821,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CN + H2 = HCN + H (B&D #44a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15461,7 +13831,7 @@ entry( index = 665, - label = "H2O + CN <=> HCN_r + OH_p23", + label = "H2O_r12 + CN <=> HCN_r + OH_p1", degeneracy = 2.0, kinetics = Arrhenius( A = (1.56e+13, 'cm^3/(mol*s)'), @@ -15473,7 +13843,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CN + H2O = HCN + OH (B&D #44b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15483,7 +13853,7 @@ entry( index = 666, - label = "CH4b + CN <=> HCN_r + CH3_p23", + label = "CH4_r12 + CN <=> HCN_r + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (480000, 'cm^3/(mol*s)'), @@ -15495,7 +13865,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CN + CH4 = HCN + CH3 (B&D #44i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15505,7 +13875,7 @@ entry( index = 667, - label = "NH3_r + CN <=> HCN_r + NH2_p23", + label = "NH3_r12 + CN <=> HCN_r + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (2.76e+13, 'cm^3/(mol*s)'), @@ -15517,9 +13887,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CN + NH3 = HCN + NH2_r3 (B&D #44j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH3;Ct_rad/N """, @@ -15539,7 +13909,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + H = H2CN + H2 (B&D #48a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15561,7 +13931,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + O = H2CN + OH (B&D #48a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15571,7 +13941,7 @@ entry( index = 670, - label = "OH_p23 + CH3N <=> H2O + CH2N", + label = "OH_r3 + CH3N <=> H2O_p23 + CH2N", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -15583,7 +13953,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + OH = H2CN + H2O (B&D #48a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15593,7 +13963,7 @@ entry( index = 671, - label = "CH3N + CH3_r3 <=> CH4p + CH2N", + label = "CH3N + CH3_r3 <=> CH4_p23 + CH2N", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -15605,7 +13975,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + CH3 = H2CN + CH4 (B&D #48a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15627,9 +13997,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: H2CNH + NH2 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: H2CNH + NH2_r3 = H2CN + NH3 (B&D #48a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3d/H/NonDeC;NH2_rad """, @@ -15649,7 +14019,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + H = HCNH + H2 (B&D #48b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15671,7 +14041,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + O = HCNH + OH (B&D #48b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15681,7 +14051,7 @@ entry( index = 675, - label = "OH + CH3N-2 <=> H2O_p + CH2N-2", + label = "OH_r3 + CH3N-2 <=> H2O_p23 + CH2N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -15693,7 +14063,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + OH = HCNH + H2O (B&D #48b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15703,7 +14073,7 @@ entry( index = 676, - label = "CH3N-2 + CH3_r3 <=> CH4p + CH2N-2", + label = "CH3N-2 + CH3_r3 <=> CH4_p23 + CH2N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (1.06e+06, 'cm^3/(mol*s)'), @@ -15715,7 +14085,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2CNH + CH3 = HCNH + CH4 (B&D #48b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15737,9 +14107,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: H2CNH + NH2 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: H2CNH + NH2_r3 = HCNH + NH3 (B&D #48b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: Cd/H2/NonDeN;NH2_rad """, @@ -15759,7 +14129,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + H = CH2NH2 + H2 (B&D #51a1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15781,7 +14151,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + O = CH2NH2 + OH (B&D #51a2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15791,7 +14161,7 @@ entry( index = 680, - label = "OH + CH5N <=> H2O_p + CH4N", + label = "OH_r3 + CH5N <=> H2O_p23 + CH4N", degeneracy = 3.0, kinetics = Arrhenius( A = (1.08e+07, 'cm^3/(mol*s)'), @@ -15803,7 +14173,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH2NH2 + H2O (B&D #51a3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15813,7 +14183,7 @@ entry( index = 681, - label = "CH3_r3 + CH5N <=> CH4p + CH4N", + label = "CH3_r3 + CH5N <=> CH4_p23 + CH4N", degeneracy = 3.0, kinetics = Arrhenius( A = (4.5e+06, 'cm^3/(mol*s)'), @@ -15825,7 +14195,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH2NH2 + CH4 (B&D #51a4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15847,9 +14217,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH3NH2 + NH2_r3 = CH2NH2 + NH3 (B&D #51a5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: Cs/H3/NonDeN;NH2_rad """, @@ -15869,7 +14239,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + H = CH3NH + H2 (B&D #51b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15891,7 +14261,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + O = CH3NH + OH (B&D #51b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15901,7 +14271,7 @@ entry( index = 685, - label = "OH + CH5N-2 <=> H2O_p + CH4N-2", + label = "OH_r3 + CH5N-2 <=> H2O_p23 + CH4N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -15913,7 +14283,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + OH = CH3NH + H2O (B&D #51b3) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15923,7 +14293,7 @@ entry( index = 686, - label = "CH3_r3 + CH5N-2 <=> CH4p + CH4N-2", + label = "CH3_r3 + CH5N-2 <=> CH4_p23 + CH4N-2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -15935,7 +14305,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NH2 + CH3 = CH3NH + CH4 (B&D #51b4) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15957,9 +14327,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH3NH2 + NH2 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH3NH2 + NH2_r3 = CH3NH + NH3 (B&D #51b5) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3s/H2/NonDeC;NH2_rad """, @@ -15979,7 +14349,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NCO + H2 = HNCO + H (B&D #53c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -15989,7 +14359,7 @@ entry( index = 689, - label = "CH4b + CNO <=> HNCO + CH3_p23", + label = "CH4_r12 + CNO <=> HNCO + CH3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (3.92e+13, 'cm^3/(mol*s)'), @@ -16001,7 +14371,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NCO + CH4 = HNCO + CH3 (B&D #53i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16011,7 +14381,7 @@ entry( index = 690, - label = "NH3_r + CNO <=> HNCO + NH2_p23", + label = "NH3_r12 + CNO <=> HNCO + NH2_p23", degeneracy = 3.0, kinetics = Arrhenius( A = (84000, 'cm^3/(mol*s)'), @@ -16023,9 +14393,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NCO + NH3 = HNCO + NH2_r3 (B&D #53j) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: NH3;N3d_rad/OneDeCdd_O """, @@ -16045,7 +14415,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + H = H2 + NCO (B&D #55d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16067,7 +14437,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + O = OH + NCO (B&D #55e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16077,7 +14447,7 @@ entry( index = 693, - label = "OH + C2H4O-2 <=> H2O_p + C2H3O-3", + label = "OH_r3 + C2H4O-2 <=> H2O_p23 + C2H3O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -16089,7 +14459,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + OH = H2O + NCO (B&D #55f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16099,7 +14469,7 @@ entry( index = 694, - label = "C2H4O-2 + CH3_r3 <=> CH4p + C2H3O-3", + label = "C2H4O-2 + CH3_r3 <=> CH4_p23 + C2H3O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -16111,7 +14481,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HOCN + CH3 = CH4 + NCO (B&D #55g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16133,9 +14503,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: HOCN + NH2 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: HOCN + NH2_r3 = NH3 + NCO (B&D #55h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O/H/OneDeC;NH2_rad """, @@ -16143,7 +14513,7 @@ entry( index = 696, - label = "OH + HNCO <=> H2O_p + CNO", + label = "OH_r3 + HNCO <=> H2O_p23 + CNO", degeneracy = 1.0, kinetics = Arrhenius( A = (5.2e+10, 'cm^3/(mol*s)'), @@ -16155,7 +14525,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + OH = NCO + H2O (B&D #56d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16177,7 +14547,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + H = NCO + H2 (B&D #56e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16199,7 +14569,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + O = NCO + OH (B&D #56f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16209,7 +14579,7 @@ entry( index = 699, - label = "HNCO + CH3_r3 <=> CH4p + CNO", + label = "HNCO + CH3_r3 <=> CH4_p23 + CNO", degeneracy = 1.0, kinetics = Arrhenius( A = (1e+12, 'cm^3/(mol*s)'), @@ -16221,7 +14591,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: HNCO + CH3 = NCO + CH4 (B&D #56h) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16243,36 +14613,14 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: HNCO + NH2 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: HNCO + NH2_r3 = NCO + NH3 (B&D #56i) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3d/H/CddO;NH2_rad """, ) -entry( - index = 701, - label = "C2H4N + O_rad <=> HO + C2H3N", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.32e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (-3.72376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 2, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: CH2NO + O = HCNO + OH (B&D #57d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", - -Converted to training reaction from rate rule: Cs/H2/OneDeN;O_atom_triplet -""", -) - entry( index = 702, label = "H + C2H5N <=> H2 + C2H4N-2", @@ -16287,7 +14635,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + H = CH2NO + H2 (B&D #58a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16309,7 +14657,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + O = CH2NO + OH (B&D #58b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16319,7 +14667,7 @@ entry( index = 704, - label = "OH + C2H5N <=> H2O_p + C2H4N-2", + label = "OH_r3 + C2H5N <=> H2O_p23 + C2H4N-2", degeneracy = 3.0, kinetics = Arrhenius( A = (1.08e+07, 'cm^3/(mol*s)'), @@ -16331,7 +14679,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + OH = CH2NO + H2O (B&D #58c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16341,7 +14689,7 @@ entry( index = 705, - label = "CH3_r3 + C2H5N <=> CH4p + C2H4N-2", + label = "CH3_r3 + C2H5N <=> CH4_p23 + C2H4N-2", degeneracy = 3.0, kinetics = Arrhenius( A = (2.37e+06, 'cm^3/(mol*s)'), @@ -16353,7 +14701,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: CH3NO + CH3 = CH2NO + CH4 (B&D #58d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16363,7 +14711,7 @@ entry( index = 706, - label = "NH2_p23 + C2H5N <=> NH3_r + C2H4N-2", + label = "NH2_r3 + C2H5N <=> NH3_p23 + C2H4N-2", degeneracy = 3.0, kinetics = Arrhenius( A = (8.4e+06, 'cm^3/(mol*s)'), @@ -16375,9 +14723,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: CH3NO + NH2 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: CH3NO + NH2_r3 = CH2NO + NH3 (B&D #58e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: Cs/H3/OneDeN;NH2_rad """, @@ -16397,7 +14745,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + H = HNOH + H2 (B&D #61b1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16419,7 +14767,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + O = HNOH + OH (B&D #61c1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16429,7 +14777,7 @@ entry( index = 709, - label = "OH_p23 + H3NO <=> H2O + H2NO", + label = "OH_r3 + H3NO <=> H2O_p23 + H2NO", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -16441,7 +14789,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + OH = HNOH + H2O (B&D #61d1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16451,7 +14799,7 @@ entry( index = 710, - label = "H3NO + CH3_r3 <=> CH4b + H2NO", + label = "H3NO + CH3_r3 <=> CH4_p23 + H2NO", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -16463,7 +14811,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + CH3 = HNOH + CH4 (B&D #61e1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16473,7 +14821,7 @@ entry( index = 711, - label = "NH2_p23 + H3NO <=> NH3_r + H2NO", + label = "NH2_r3 + H3NO <=> NH3_p23 + H2NO", degeneracy = 2.0, kinetics = Arrhenius( A = (3.6e+06, 'cm^3/(mol*s)'), @@ -16485,9 +14833,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2OH + NH2 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2OH + NH2_r3 = HNOH + NH3 (B&D #61f1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3s/H2/NonDeO;NH2_rad """, @@ -16507,7 +14855,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + HO2 = HNOH + H2O2 (B&D #61g1) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16529,7 +14877,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + H = NH2O + H2 (B&D #61b2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16551,7 +14899,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + O = NH2O + OH (B&D #61c2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16561,7 +14909,7 @@ entry( index = 715, - label = "OH_p23 + H3NO-2 <=> H2O + H2NO-2", + label = "OH_r3 + H3NO-2 <=> H2O_p23 + H2NO-2", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -16573,7 +14921,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + OH = NH2O + H2O (B&D #61d2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16583,7 +14931,7 @@ entry( index = 716, - label = "H3NO-2 + CH3_r3 <=> CH4b + H2NO-2", + label = "H3NO-2 + CH3_r3 <=> CH4_p23 + H2NO-2", degeneracy = 1.0, kinetics = Arrhenius( A = (820000, 'cm^3/(mol*s)'), @@ -16595,7 +14943,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + CH3 = NH2O + CH4 (B&D #61e2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16605,7 +14953,7 @@ entry( index = 717, - label = "NH2_p23 + H3NO-2 <=> NH3_r + H2NO-2", + label = "NH2_r3 + H3NO-2 <=> NH3_p23 + H2NO-2", degeneracy = 1.0, kinetics = Arrhenius( A = (920000, 'cm^3/(mol*s)'), @@ -16617,9 +14965,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2OH + NH2 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2OH + NH2_r3 = NH2O + NH3 (B&D #61f2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: O/H/NonDeN;NH2_rad """, @@ -16639,7 +14987,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2OH + HO2 = NH2O + H2O2 (B&D #61g2) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16661,7 +15009,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + H = HNNO + H2 (B&D #62b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16683,7 +15031,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + O = HNNO + OH (B&D #62c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16693,7 +15041,7 @@ entry( index = 721, - label = "OH_p23 + CH4N2 <=> H2O + CH3N2", + label = "OH_r3 + CH4N2 <=> H2O_p23 + CH3N2", degeneracy = 2.0, kinetics = Arrhenius( A = (4.8e+06, 'cm^3/(mol*s)'), @@ -16705,7 +15053,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + OH = HNNO + H2O (B&D #62d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16715,7 +15063,7 @@ entry( index = 722, - label = "CH3_r3 + CH4N2 <=> CH4b + CH3N2", + label = "CH3_r3 + CH4N2 <=> CH4_p23 + CH3N2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.2e+06, 'cm^3/(mol*s)'), @@ -16727,7 +15075,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + CH3 = HNNO + CH4 (B&D #62e) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16737,7 +15085,7 @@ entry( index = 723, - label = "NH2_p23 + CH4N2 <=> NH3_r + CH3N2", + label = "NH2_r3 + CH4N2 <=> NH3_p23 + CH3N2", degeneracy = 2.0, kinetics = Arrhenius( A = (3.6e+06, 'cm^3/(mol*s)'), @@ -16749,9 +15097,9 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" -Added by Beat Buesser, value for reaction: NH2NO + NH2 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", +Added by Beat Buesser, value for reaction: NH2NO + NH2_r3 = HNNO + NH3 (B&D #62f) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", Converted to training reaction from rate rule: N3s/H2/OneDeN;NH2_rad """, @@ -16771,7 +15119,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: NH2NO + HO2 = HNNO + H2O2 (B&D #62g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16781,7 +15129,7 @@ entry( index = 725, - label = "HO2_r3 + N2H4_r12 <=> H2O2 + N2H3_r3", + label = "HO2_r3 + N2H4_r12 <=> H2O2 + N2H3_p1", degeneracy = 4.0, kinetics = Arrhenius( A = (116000, 'cm^3/(mol*s)'), @@ -16793,7 +15141,7 @@ ), rank = 2, shortDesc = u"""Added by Beat Buesser""", - longDesc = + longDesc = u""" Added by Beat Buesser, value for reaction: H2NNHO + HO2 = HNNHO + H2O2 (B&D #63g) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", @@ -16803,7 +15151,7 @@ entry( index = 726, - label = "OH_p23 + C7H12 <=> H2O + C7H11", + label = "OH_r3 + C7H12 <=> H2O_p23 + C7H11", degeneracy = 8.0, kinetics = Arrhenius( A = (688800, 'cm^3/(mol*s)'), @@ -16815,7 +15163,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad """, @@ -16823,7 +15171,7 @@ entry( index = 727, - label = "OH_p23 + C7H12-2 <=> H2O + C7H11-2", + label = "OH_r3 + C7H12-2 <=> H2O_p23 + C7H11-2", degeneracy = 2.0, kinetics = Arrhenius( A = (556000, 'cm^3/(mol*s)'), @@ -16835,7 +15183,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad """, @@ -16843,7 +15191,7 @@ entry( index = 728, - label = "OH_p23 + C7H12-3 <=> H2O + C7H11-3", + label = "OH_r3 + C7H12-3 <=> H2O_p23 + C7H11-3", degeneracy = 2.0, kinetics = Arrhenius( A = (168800, 'cm^3/(mol*s)'), @@ -16855,7 +15203,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad """, @@ -16863,7 +15211,7 @@ entry( index = 729, - label = "OH_p23 + C8H14 <=> H2O + C8H13", + label = "OH_r3 + C8H14 <=> H2O_p23 + C8H13", degeneracy = 2.0, kinetics = Arrhenius( A = (113400, 'cm^3/(mol*s)'), @@ -16875,7 +15223,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad """, @@ -16883,7 +15231,7 @@ entry( index = 730, - label = "OH_p23 + C9H16 <=> H2O + C9H15", + label = "OH_r3 + C9H16 <=> H2O_p23 + C9H15", degeneracy = 4.0, kinetics = Arrhenius( A = (275200, 'cm^3/(mol*s)'), @@ -16895,7 +15243,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad """, @@ -16903,7 +15251,7 @@ entry( index = 731, - label = "OH_p23 + C9H16-2 <=> H2O + C9H15-2", + label = "OH_r3 + C9H16-2 <=> H2O_p23 + C9H15-2", degeneracy = 2.0, kinetics = Arrhenius( A = (302000, 'cm^3/(mol*s)'), @@ -16915,7 +15263,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad """, @@ -16935,7 +15283,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad """, @@ -16955,7 +15303,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad """, @@ -16975,7 +15323,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad """, @@ -16995,7 +15343,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad """, @@ -17015,7 +15363,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad """, @@ -17035,7 +15383,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad """, @@ -17055,7 +15403,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1 """, @@ -17075,7 +15423,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5 """, @@ -17095,7 +15443,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring """, @@ -17115,7 +15463,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring """, @@ -17135,7 +15483,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2 """, @@ -17155,7 +15503,7 @@ ), rank = 10, shortDesc = u"""Aaron Vandeputte BMK""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6 """, @@ -17175,7 +15523,7 @@ ), rank = 10, shortDesc = u"""Estimated value""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1 """, @@ -17195,7 +15543,7 @@ ), rank = 10, shortDesc = u"""Estimated value""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5 """, @@ -17215,7 +15563,7 @@ ), rank = 10, shortDesc = u"""Estimated value""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring """, @@ -17235,7 +15583,7 @@ ), rank = 10, shortDesc = u"""Estimated value""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring """, @@ -17255,7 +15603,7 @@ ), rank = 10, shortDesc = u"""Estimated value""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6 """, @@ -17275,7 +15623,7 @@ ), rank = 10, shortDesc = u"""Estimated value""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2 """, @@ -17295,7 +15643,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad """, @@ -17315,7 +15663,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs2O;H_rad """, @@ -17323,7 +15671,7 @@ entry( index = 752, - label = "C3H8O-2 + CH3_r3 <=> CH4b + C3H7O-2", + label = "C3H8O-2 + CH3_r3 <=> CH4_p23 + C3H7O-2", degeneracy = 6.0, kinetics = Arrhenius( A = (2.838, 'cm^3/(mol*s)'), @@ -17335,7 +15683,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl """, @@ -17343,7 +15691,7 @@ entry( index = 753, - label = "C3H8O-3 + CH3_r3 <=> CH4b + C3H7O-3", + label = "C3H8O-3 + CH3_r3 <=> CH4_p23 + C3H7O-3", degeneracy = 1.0, kinetics = Arrhenius( A = (0.389, 'cm^3/(mol*s)'), @@ -17355,7 +15703,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H/Cs2O;C_methyl """, @@ -17375,7 +15723,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCs;H_rad """, @@ -17383,7 +15731,7 @@ entry( index = 755, - label = "CH3_r3 + C4H8-4 <=> CH4b + C4H7-4", + label = "CH3_r3 + C4H8-4 <=> CH4_p23 + C4H7-4", degeneracy = 2.0, kinetics = Arrhenius( A = (0.204, 'cm^3/(mol*s)'), @@ -17395,7 +15743,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H2/CdCs;C_methyl """, @@ -17415,7 +15763,7 @@ ), rank = 6, shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad """, @@ -17435,7 +15783,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad """, @@ -17443,7 +15791,7 @@ entry( index = 758, - label = "CH3_r3 + C3H6 <=> CH4b + C3H5", + label = "CH3_r3 + C3H6 <=> CH4_p23 + C3H5", degeneracy = 3.0, kinetics = Arrhenius( A = (0.072, 'cm^3/(mol*s)'), @@ -17455,7 +15803,7 @@ ), rank = 6, shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl """, @@ -17463,7 +15811,7 @@ entry( index = 759, - label = "CH3_r3 + C4H8-2 <=> CH4b + C4H7-2", + label = "CH3_r3 + C4H8-2 <=> CH4_p23 + C4H7-2", degeneracy = 6.0, kinetics = Arrhenius( A = (0.144, 'cm^3/(mol*s)'), @@ -17475,7 +15823,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl """, @@ -17495,7 +15843,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad """, @@ -17503,7 +15851,7 @@ entry( index = 761, - label = "CH3_r3 + C4H8 <=> CH4b + C4H7", + label = "CH3_r3 + C4H8 <=> CH4_p23 + C4H7", degeneracy = 6.0, kinetics = Arrhenius( A = (0.1188, 'cm^3/(mol*s)'), @@ -17515,7 +15863,7 @@ ), rank = 6, shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl """, @@ -17535,7 +15883,7 @@ ), rank = 6, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs """, @@ -17555,7 +15903,7 @@ ), rank = 6, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC """, @@ -17575,7 +15923,7 @@ ), rank = 6, shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = + longDesc = u""" Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3 """, @@ -17583,7 +15931,7 @@ entry( index = 765, - label = "OH_p23 + C2H6O <=> H2O + C2H5O", + label = "OH_r3 + C2H6O <=> H2O_p23 + C2H5O", degeneracy = 2.0, kinetics = Arrhenius( A = (4.32e+06, 'cm^3/(mol*s)'), @@ -17593,17 +15941,16 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 6, + rank = 10, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", - longDesc = + longDesc = u""" -Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad """, ) entry( index = 766, - label = "OH_p23 + C4H10O-10 <=> H2O + C4H9O-10", + label = "OH_r3 + C4H10O-10 <=> H2O_p23 + C4H9O-10", degeneracy = 1.0, kinetics = Arrhenius( A = (34760, 'cm^3/(mol*s)'), @@ -17613,11 +15960,10 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 6, + rank = 5, shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", - longDesc = + longDesc = u""" -Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad """, ) @@ -17633,11 +15979,10 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 6, + rank = 10, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, - longDesc = + longDesc = u""" -Converted to training reaction from rate rule: O/H/NonDeC;H_rad """, ) @@ -17653,46245 +15998,331 @@ Tmin = (300, 'K'), Tmax = (2000, 'K'), ), - rank = 6, + rank = 10, shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, - longDesc = + longDesc = u""" -Converted to training reaction from rate rule: C/H2/CsO;H_rad """, ) entry( index = 769, - label = "H + C4H10O-10 <=> H2 + C4H9O-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5760, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2/Cs\O;H_rad -""", -) - -entry( - index = 770, - label = "H + C2H6 <=> H2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (6180, 'cm^3/(mol*s)'), - n = 3.24, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;H_rad -""", -) - -entry( - index = 771, - label = "CH3_r3 + C2H6 <=> CH4b + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.488e-05, 'cm^3/(mol*s)'), - n = 4.99, - Ea = (33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_methyl -""", -) - -entry( - index = 772, - label = "C4H10O-10 + CH3_r3 <=> CH4b + C4H9O-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.47, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2/Cs\O;C_methyl -""", -) - -entry( - index = 773, - label = "C5H12O + CH3_r3 <=> CH4b + C5H11O", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0719, 'cm^3/(mol*s)'), - n = 3.96, - Ea = (32.175, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = -u""" -Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl - -Converted to training reaction from rate rule: C/H/Cs2/Cs\Cs|O;C_methyl -""", -) - -entry( - index = 774, - label = "C2H6O + CH3_r3 <=> CH4b + C2H5O", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00248, 'cm^3/(mol*s)'), - n = 4.44, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsO;C_methyl -""", -) - -entry( - index = 775, - label = "C2H3 + C2H6 <=> C2H4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00108, 'cm^3/(mol*s)'), - n = 4.55, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_Cd\H2_pri_rad -""", -) - -entry( - index = 776, - label = "C2H3 + C2H6O <=> C2H4 + C2H5O", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.052, 'cm^3/(mol*s)'), - n = 3.9, - Ea = (3.59824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad -""", -) - -entry( - index = 777, - label = "C4H10O-10 + O_rad <=> HO + C4H9O-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (78000, 'cm^3/(mol*s)'), - n = 2.5, - Ea = (27.5672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""iso-butane + O = OH + tert-C4H9""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet -""", -) - -entry( - index = 778, - label = "C4H10O-11 + O_rad <=> HO + C4H9O-11", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (145000, 'cm^3/(mol*s)'), - n = 2.47, - Ea = (30.9286, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet -""", -) - -entry( - index = 779, - label = "H2O2 + C2H5 <=> C2H6 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3, 'cm^3/(mol*s)'), - n = 3.28, - Ea = (4.3932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", - longDesc = -u""" -Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs -""", -) - -entry( - index = 780, - label = "H2O2 + C4H9O-10 <=> C4H10O-10 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.91, 'cm^3/(mol*s)'), - n = 3.31, - Ea = (10.6746, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", - longDesc = -u""" -Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O -""", -) - -entry( - index = 781, - label = "H2O2 + C2H5O <=> C2H6O + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (57, 'cm^3/(mol*s)'), - n = 3.04, - Ea = (7.3132, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", - longDesc = -u""" -Converted to training reaction from rate rule: H2O2;C_rad/H/CsO -""", -) - -entry( - index = 782, - label = "C3H8O-4 + O_rad <=> HO + C3H7O-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (169, 'cm^3/(mol*s)'), - n = 3.43, - Ea = (62.3897, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet -""", -) - -entry( - index = 783, - label = "OH_p23 + C3H8O-4 <=> H2O + C3H7O-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (28.7, 'cm^3/(mol*s)'), - n = 3.42, - Ea = (-5.25092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = -u""" -Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f - -Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_pri_rad -""", -) - -entry( - index = 784, - label = "OH_p23 + C4H10O-2 <=> H2O + C4H9O-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (26, 'cm^3/(mol*s)'), - n = 3.44, - Ea = (-10.2173, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", - longDesc = -u""" -Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G -doi: 10.1021/jp310910f - -Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_pri_rad -""", -) - -entry( - index = 785, - label = "C4H10O-2 + O_rad <=> HO + C4H9O-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (169, 'cm^3/(mol*s)'), - n = 3.43, - Ea = (57.4045, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet -""", -) - -entry( - index = 786, - label = "H2 + CH3_r3 <=> CH4b + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.463, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_methyl -""", -) - -entry( - index = 787, - label = "H2 + C2H5 <=> C2H6 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00384, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H2/Cs -""", -) - -entry( - index = 788, - label = "H2 + C3H7 <=> C3H8 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00542, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/NonDeC -""", -) - -entry( - index = 789, - label = "H2 + C4H9-4 <=> iC4H10b + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00664, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/Cs3 -""", -) - -entry( - index = 790, - label = "H2 + C3H5 <=> C3H6 + H", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (98.7424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H2/Cd -""", -) - -entry( - index = 791, - label = "H2 + C4H7-4 <=> C4H8-4 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0458, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.8848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CdCs -""", -) - -entry( - index = 792, - label = "H2 + C5H9-5 <=> C5H10-3 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0087, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.9768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CdCs2 -""", -) - -entry( - index = 793, - label = "H2 + C5H7-2 <=> C5H8-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (127.612, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CdCd -""", -) - -entry( - index = 794, - label = "H2 + C6H9 <=> C6H10 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (129.286, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CdCdCs -""", -) - -entry( - index = 795, - label = "H2 + C3H3-2 <=> C3H4 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.031, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.7216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H2/Ct -""", -) - -entry( - index = 796, - label = "H2 + C4H5-5 <=> C4H6 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.8767, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CtCs -""", -) - -entry( - index = 797, - label = "H2 + C5H7-3 <=> C5H8 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0057, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CtCs2 -""", -) - -entry( - index = 798, - label = "H2 + C5H3 <=> C5H4 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.345, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CtCt -""", -) - -entry( - index = 799, - label = "H2 + C6H5-2 <=> C6H6-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00272, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.947, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CtCtCs -""", -) - -entry( - index = 800, - label = "H2 + C7H7 <=> C7H8 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0562, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.9142, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H2/Cb -""", -) - -entry( - index = 801, - label = "H2 + C8H9 <=> C8H10 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.029, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.9144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CbCs -""", -) - -entry( - index = 802, - label = "H2 + C9H11 <=> C9H12 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00173, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.5755, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CbCs2 -""", -) - -entry( - index = 803, - label = "H2 + C3H5-2 <=> C3H6-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01664, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;Cd_rad/NonDeC -""", -) - -entry( - index = 804, - label = "H2 + C4H5-3 <=> C4H6-4 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01114, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;Cd_rad/Cd -""", -) - -entry( - index = 805, - label = "H2 + C3H3 <=> C3H4-1 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0686, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.4752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;Cd_Cdd_rad/H -""", -) - -entry( - index = 806, - label = "H2 + C4H3 <=> C4H4 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00262, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;Cd_rad/Ct -""", -) - -entry( - index = 807, - label = "H2 + CH3S-2 <=> CH3SH_r2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00896, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.0778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H2/S -""", -) - -entry( - index = 808, - label = "H2 + C2H5S <=> C2H6S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0306, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.1953, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CsS -""", -) - -entry( - index = 809, - label = "H2 + C3H7S <=> C3H8S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/Cs2S -""", -) - -entry( - index = 810, - label = "H2 + C2H3S-2 <=> C2H4S-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0732, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.9976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H2/CS -""", -) - -entry( - index = 811, - label = "H2 + C3H5S <=> C3H6S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1388, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.131, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CSCs -""", -) - -entry( - index = 812, - label = "H2 + C4H7S <=> C4H8S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.078, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (122.173, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CSCs2 -""", -) - -entry( - index = 813, - label = "H2 + C2H3S-3 <=> C2H4S-3 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0576, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;Cd_rad/NonDeS -""", -) - -entry( - index = 814, - label = "H2 + C3H3S <=> C3H4S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0964, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.9856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;Cd_rad/CS -""", -) - -entry( - index = 815, - label = "H2 + C3H5S-2 <=> C3H6S-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1448, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.554, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CdS -""", -) - -entry( - index = 816, - label = "H2 + C4H7S-2 <=> C4H8S-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0226, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CdCsS -""", -) - -entry( - index = 817, - label = "H2 + C2H3S2 <=> C2H4S2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.138, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (151.544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CSS -""", -) - -entry( - index = 818, - label = "H2 + C3H5S2 <=> C3H6S2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.368, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (150.289, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CSCsS -""", -) - -entry( - index = 819, - label = "H2 + C3H3S-2 <=> C3H4S-2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0734, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.4664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CtS -""", -) - -entry( - index = 820, - label = "H2 + C4H5S <=> C4H6S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0352, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.8136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CtCsS -""", -) - -entry( - index = 821, - label = "H2 + C7H7S <=> C7H8S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0346, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.0438, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/H/CbS -""", -) - -entry( - index = 822, - label = "H2 + C8H9S <=> C8H10S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01526, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.4456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;C_rad/CbCsS -""", -) - -entry( - index = 823, - label = "H2 + CHS <=> CH2S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0832, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;CS_pri_rad -""", -) - -entry( - index = 824, - label = "H2 + C2H3S <=> C2H4S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0646, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;CS_rad/Cs -""", -) - -entry( - index = 825, - label = "H2 + CHS2 <=> CH2S2 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0992, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.7096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;CS_rad/S -""", -) - -entry( - index = 826, - label = "H2 + C3H3S-3 <=> C3H4S-3 + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0348, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.9648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;CS_rad/Cd -""", -) - -entry( - index = 827, - label = "H2 + C3HS <=> C3H2S + H", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0974, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (1.29704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: H2;CS_rad/Ct -""", -) - -entry( - index = 828, - label = "H + CH4b <=> H2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.876, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;H_rad -""", -) - -entry( - index = 829, - label = "CH4b + C4H9-4 <=> iC4H10b + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00616, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/Cs3 -""", -) - -entry( - index = 830, - label = "C3H5 + CH4b <=> C3H6 + CH3_p23", - degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.112, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.6504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H2/Cd -""", -) - -entry( - index = 831, - label = "C4H7-4 + CH4b <=> C4H8-4 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0424, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (104.182, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CdCs -""", -) - -entry( - index = 832, - label = "C5H9-5 + CH4b <=> C5H10-3 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00804, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.855, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CdCs2 -""", -) - -entry( - index = 833, - label = "C5H7-2 + CH4b <=> C5H8-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1692, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (138.49, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CdCd -""", -) - -entry( - index = 834, - label = "C6H9 + CH4b <=> C6H10 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00924, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (140.582, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CdCdCs -""", -) - -entry( - index = 835, - label = "C3H3-2 + CH4b <=> C3H4 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02864, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.7512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H2/Ct -""", -) - -entry( - index = 836, - label = "C4H5-5 + CH4b <=> C4H6 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01148, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.4456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CtCs -""", -) - -entry( - index = 837, - label = "C5H7-3 + CH4b <=> C5H8 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (90.7928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CtCs2 -""", -) - -entry( - index = 838, - label = "C5H3 + CH4b <=> C5H4 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0512, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (114.642, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CtCt -""", -) - -entry( - index = 839, - label = "C6H5-2 + CH4b <=> C6H6-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.002524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (118.826, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CtCtCs -""", -) - -entry( - index = 840, - label = "C7H7 + CH4b <=> C7H8 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.052, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H2/Cb -""", -) - -entry( - index = 841, - label = "C8H9 + CH4b <=> C8H10 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02676, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.2112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CbCs -""", -) - -entry( - index = 842, - label = "C9H11 + CH4b <=> C9H12 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0016, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.5376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CbCs2 -""", -) - -entry( - index = 843, - label = "C2H3 + CH4b <=> C2H4 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02236, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_pri_rad -""", -) - -entry( - index = 844, - label = "C3H5-2 + CH4b <=> C3H6-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0154, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeC -""", -) - -entry( - index = 845, - label = "C4H5-3 + CH4b <=> C4H6-4 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01032, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.0656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_rad/Cd -""", -) - -entry( - index = 846, - label = "C3H3 + CH4b <=> C3H4-1 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0636, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (85.772, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_Cdd_rad/H -""", -) - -entry( - index = 847, - label = "CH3S-2 + CH4b <=> CH3SH_r2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.2704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H2/S -""", -) - -entry( - index = 848, - label = "C4H3 + CH4b <=> C4H4 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_rad/Ct -""", -) - -entry( - index = 849, - label = "C2H5S + CH4b <=> C2H6S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02832, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.2704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CsS -""", -) - -entry( - index = 850, - label = "C3H7S + CH4b <=> C3H8S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02004, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/Cs2S -""", -) - -entry( - index = 851, - label = "C2H3S-2 + CH4b <=> C2H4S-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0676, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.294, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H2/CS -""", -) - -entry( - index = 852, - label = "C3H5S + CH4b <=> C3H6S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1284, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.428, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CSCs -""", -) - -entry( - index = 853, - label = "C4H7S + CH4b <=> C4H8S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0724, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (133.47, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CSCs2 -""", -) - -entry( - index = 854, - label = "C2H3S-3 + CH4b <=> C2H4S-3 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0532, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_rad/NonDeS -""", -) - -entry( - index = 855, - label = "C3H3S + CH4b <=> C3H4S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0892, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;Cd_rad/CS -""", -) - -entry( - index = 856, - label = "C3H5S-2 + CH4b <=> C3H6S-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.134, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.713, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CdS -""", -) - -entry( - index = 857, - label = "C4H7S-2 + CH4b <=> C4H8S-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.021, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.713, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CdCsS -""", -) - -entry( - index = 858, - label = "C2H3S2 + CH4b <=> C2H4S2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.052, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (151.461, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CSS -""", -) - -entry( - index = 859, - label = "C3H5S2 + CH4b <=> C3H6S2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.3412, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (157.318, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CSCsS -""", -) - -entry( - index = 860, - label = "C3H3S-2 + CH4b <=> C3H4S-2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.068, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.345, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CtS -""", -) - -entry( - index = 861, - label = "C4H5S + CH4b <=> C4H6S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0326, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.692, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CtCsS -""", -) - -entry( - index = 862, - label = "C7H7S + CH4b <=> C7H8S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.03212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.09, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/H/CbS -""", -) - -entry( - index = 863, - label = "C8H9S + CH4b <=> C8H10S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01412, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (98.324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;C_rad/CbCsS -""", -) - -entry( - index = 864, - label = "CHS + CH4b <=> CH2S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0768, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.9648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;CS_pri_rad -""", -) - -entry( - index = 865, - label = "CH4b + C2H3S <=> C2H4S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;CS_rad/Cs -""", -) - -entry( - index = 866, - label = "CHS2 + CH4b <=> CH2S2 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0916, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.0064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;CS_rad/S -""", -) - -entry( - index = 867, - label = "C3H3S-3 + CH4b <=> C3H4S-3 + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.03224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.8432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;CS_rad/Cd -""", -) - -entry( - index = 868, - label = "C3HS + CH4b <=> C3H2S + CH3_p23", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.09, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (98.324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C_methane;CS_rad/Ct -""", -) - -entry( - index = 869, - label = "C3H7 + C2H6 <=> C3H8 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00636, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/NonDeC -""", -) - -entry( - index = 870, - label = "C4H9-4 + C2H6 <=> iC4H10b + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00636, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs3 -""", -) - -entry( - index = 871, - label = "C3H5 + C2H6 <=> C3H6 + C2H5", - degeneracy = 12.0, - kinetics = Arrhenius( - A = (0.1752, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cd -""", -) - -entry( - index = 872, - label = "C4H7-4 + C2H6 <=> C4H8-4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.054, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.1192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCs -""", -) - -entry( - index = 873, - label = "C5H9-5 + C2H6 <=> C5H10-3 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0084, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (90.3744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCs2 -""", -) - -entry( - index = 874, - label = "C5H7-2 + C2H6 <=> C5H8-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.662, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdCd -""", -) - -entry( - index = 875, - label = "C6H9 + C2H6 <=> C6H10 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00966, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (120.918, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCdCs -""", -) - -entry( - index = 876, - label = "C3H3-2 + C2H6 <=> C3H4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.04464, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.5256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Ct -""", -) - -entry( - index = 877, - label = "C4H5-5 + C2H6 <=> C4H6 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01464, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.3832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCs -""", -) - -entry( - index = 878, - label = "C5H7-3 + C2H6 <=> C5H8 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00549, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCs2 -""", -) - -entry( - index = 879, - label = "C5H3 + C2H6 <=> C5H4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.066, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.8136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtCt -""", -) - -entry( - index = 880, - label = "C6H5-2 + C2H6 <=> C6H6-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00264, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.5792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCtCs -""", -) - -entry( - index = 881, - label = "C7H7 + C2H6 <=> C7H8 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.081, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.6384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cb -""", -) - -entry( - index = 882, - label = "C8H9 + C2H6 <=> C8H10 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.03408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.1488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbCs -""", -) - -entry( - index = 883, - label = "C9H11 + C2H6 <=> C9H12 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.001668, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.0568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCs2 -""", -) - -entry( - index = 884, - label = "C2H3 + C2H6 <=> C2H4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.04248, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_pri_rad -""", -) - -entry( - index = 885, - label = "C3H5-2 + C2H6 <=> C3H6-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.02388, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeC -""", -) - -entry( - index = 886, - label = "C4H5-3 + C2H6 <=> C4H6-4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01962, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Cd -""", -) - -entry( - index = 887, - label = "C4H3 + C2H6 <=> C4H4 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.004602, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/Ct -""", -) - -entry( - index = 888, - label = "CH3S-2 + C2H6 <=> CH3SH_r2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01518, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/S -""", -) - -entry( - index = 889, - label = "C3H3 + C2H6 <=> C3H4-1 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.099, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_Cdd_rad/H -""", -) - -entry( - index = 890, - label = "C2H5S + C2H6 <=> C2H6S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.04236, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CsS -""", -) - -entry( - index = 891, - label = "C3H7S + C2H6 <=> C3H8S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.02448, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/Cs2S -""", -) - -entry( - index = 892, - label = "C2H3S-2 + C2H6 <=> C2H4S-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0882, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.5584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/CS -""", -) - -entry( - index = 893, - label = "C3H5S + C2H6 <=> C3H6S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1362, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.274, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSCs -""", -) - -entry( - index = 894, - label = "C4H7S + C2H6 <=> C4H8S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0624, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.478, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCs2 -""", -) - -entry( - index = 895, - label = "C2H3S-3 + C2H6 <=> C2H4S-3 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.069, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/NonDeS -""", -) - -entry( - index = 896, - label = "C3H3S + C2H6 <=> C3H4S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1698, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.2408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;Cd_rad/CS -""", -) - -entry( - index = 897, - label = "C3H5S-2 + C2H6 <=> C3H6S-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2016, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.5584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CdS -""", -) - -entry( - index = 898, - label = "C4H7S-2 + C2H6 <=> C4H8S-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0258, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.7216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CdCsS -""", -) - -entry( - index = 899, - label = "C2H3S2 + C2H6 <=> C2H4S2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.32, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (131.796, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CSS -""", -) - -entry( - index = 900, - label = "C3H5S2 + C2H6 <=> C3H6S2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.3492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (136.817, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CSCsS -""", -) - -entry( - index = 901, - label = "C3H3S-2 + C2H6 <=> C3H4S-2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.102, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (86.1904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CtS -""", -) - -entry( - index = 902, - label = "C4H5S + C2H6 <=> C4H6S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.04002, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (88.7008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CtCsS -""", -) - -entry( - index = 903, - label = "C7H7S + C2H6 <=> C7H8S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.04824, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.9352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H/CbS -""", -) - -entry( - index = 904, - label = "C8H9S + C2H6 <=> C8H10S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01734, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.3328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;C_rad/CbCsS -""", -) - -entry( - index = 905, - label = "CHS + C2H6 <=> CH2S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1464, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;CS_pri_rad -""", -) - -entry( - index = 906, - label = "C2H3S + C2H6 <=> C2H4S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.093, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cs -""", -) - -entry( - index = 907, - label = "CHS2 + C2H6 <=> CH2S2 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.168, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;CS_rad/S -""", -) - -entry( - index = 908, - label = "C3H3S-3 + C2H6 <=> C3H4S-3 + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0612, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Cd -""", -) - -entry( - index = 909, - label = "C3HS + C2H6 <=> C3H2S + C2H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1716, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (88.7008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cs;CS_rad/Ct -""", -) - -entry( - index = 910, - label = "H + C3H8 <=> H2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.678, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;H_rad -""", -) - -entry( - index = 911, - label = "CH3_r3 + C3H8 <=> CH4b + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01606, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_methyl -""", -) - -entry( - index = 912, - label = "C2H5 + C3H8 <=> C2H6 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cs -""", -) - -entry( - index = 913, - label = "C4H9-4 + C3H8 <=> iC4H10b + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001416, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs3 -""", -) - -entry( - index = 914, - label = "C3H5 + C3H8 <=> C3H6 + C3H7", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0584, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cd -""", -) - -entry( - index = 915, - label = "C4H7-4 + C3H8 <=> C4H8-4 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01476, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCs -""", -) - -entry( - index = 916, - label = "C5H9-5 + C3H8 <=> C5H10-3 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00187, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.7304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCs2 -""", -) - -entry( - index = 917, - label = "C5H7-2 + C3H8 <=> C5H8-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0594, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.508, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdCd -""", -) - -entry( - index = 918, - label = "C6H9 + C3H8 <=> C6H10 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.926, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCdCs -""", -) - -entry( - index = 919, - label = "C3H3-2 + C3H8 <=> C3H4 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01494, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.9149, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Ct -""", -) - -entry( - index = 920, - label = "C4H5-5 + C3H8 <=> C4H6 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.004, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCs -""", -) - -entry( - index = 921, - label = "C5H7-3 + C3H8 <=> C5H8 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001226, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCs2 -""", -) - -entry( - index = 922, - label = "C5H3 + C3H8 <=> C5H4 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01804, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.2408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtCt -""", -) - -entry( - index = 923, - label = "C6H5-2 + C3H8 <=> C6H6-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000592, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (81.1696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCtCs -""", -) - -entry( - index = 924, - label = "C7H7 + C3H8 <=> C7H8 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/Cb -""", -) - -entry( - index = 925, - label = "C8H9 + C3H8 <=> C8H10 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00932, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbCs -""", -) - -entry( - index = 926, - label = "C9H11 + C3H8 <=> C9H12 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000372, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCs2 -""", -) - -entry( - index = 927, - label = "C3H5-2 + C3H8 <=> C3H6-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00796, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeC -""", -) - -entry( - index = 928, - label = "C4H5-3 + C3H8 <=> C4H6-4 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.008, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Cd -""", -) - -entry( - index = 929, - label = "C6H5 + C3H8 <=> C6H6 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cb_rad -""", -) - -entry( - index = 930, - label = "C4H3 + C3H8 <=> C4H4 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001878, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/Ct -""", -) - -entry( - index = 931, - label = "CH3S-2 + C3H8 <=> CH3SH_r2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00596, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.0032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/S -""", -) - -entry( - index = 932, - label = "C2H5S + C3H8 <=> C2H6S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01362, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CsS -""", -) - -entry( - index = 933, - label = "C3H3 + C3H8 <=> C3H4-1 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0332, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cd_Cdd_rad/H -""", -) - -entry( - index = 934, - label = "C3H7S + C3H8 <=> C3H8S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00642, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/Cs2S -""", -) - -entry( - index = 935, - label = "C2H3S-2 + C3H8 <=> C2H4S-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0246, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H2/CS -""", -) - -entry( - index = 936, - label = "C3H5S + C3H8 <=> C3H6S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.031, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (90.3744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSCs -""", -) - -entry( - index = 937, - label = "C4H7S + C3H8 <=> C4H8S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01164, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.1608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCs2 -""", -) - -entry( - index = 938, - label = "C2H3S-3 + C3H8 <=> C2H4S-3 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0193, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/NonDeS -""", -) - -entry( - index = 939, - label = "C3H3S + C3H8 <=> C3H4S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0692, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.8728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;Cd_rad/CS -""", -) - -entry( - index = 940, - label = "C3H5S-2 + C3H8 <=> C3H6S-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.065, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CdS -""", -) - -entry( - index = 941, - label = "C4H7S-2 + C3H8 <=> C4H8S-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0068, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.9856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CdCsS -""", -) - -entry( - index = 942, - label = "C2H3S2 + C3H8 <=> C2H4S2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.354, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.738, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CSS -""", -) - -entry( - index = 943, - label = "C3H5S2 + C3H8 <=> C3H6S2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0766, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.989, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CSCsS -""", -) - -entry( - index = 944, - label = "C3H3S-2 + C3H8 <=> C3H4S-2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.2912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CtS -""", -) - -entry( - index = 945, - label = "C4H5S + C3H8 <=> C4H6S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01056, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.9648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CtCsS -""", -) - -entry( - index = 946, - label = "C7H7S + C3H8 <=> C7H8S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/CbS -""", -) - -entry( - index = 947, - label = "C8H9S + C3H8 <=> C8H10S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00458, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/CbCsS -""", -) - -entry( - index = 948, - label = "CHS + C3H8 <=> CH2S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0596, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;CS_pri_rad -""", -) - -entry( - index = 949, - label = "C2H3S + C3H8 <=> C2H4S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.031, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.4632, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cs -""", -) - -entry( - index = 950, - label = "CHS2 + C3H8 <=> CH2S2 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.066, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/S -""", -) - -entry( - index = 951, - label = "C3H3S-3 + C3H8 <=> C3H4S-3 + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.025, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Cd -""", -) - -entry( - index = 952, - label = "C3HS + C3H8 <=> C3H2S + C3H7", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.07, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.3328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/NonDeC;CS_rad/Ct -""", -) - -entry( - index = 953, - label = "H + iC4H10b <=> H2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.476, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;H_rad -""", -) - -entry( - index = 954, - label = "CH3_r3 + iC4H10b <=> CH4b + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0113, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.175, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_methyl -""", -) - -entry( - index = 955, - label = "C2H5 + iC4H10b <=> C2H6 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cs -""", -) - -entry( - index = 956, - label = "C3H7 + iC4H10b <=> C3H8 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000811, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/NonDeC -""", -) - -entry( - index = 957, - label = "C3H5 + iC4H10b <=> C3H6 + C4H9-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0338, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cd -""", -) - -entry( - index = 958, - label = "C4H7-4 + iC4H10b <=> C4H8-4 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00695, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCs -""", -) - -entry( - index = 959, - label = "C5H9-5 + iC4H10b <=> C5H10-3 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000719, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCs2 -""", -) - -entry( - index = 960, - label = "C5H7-2 + iC4H10b <=> C5H8-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0281, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.7718, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdCd -""", -) - -entry( - index = 961, - label = "C6H9 + iC4H10b <=> C6H10 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000837, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (85.3536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCdCs -""", -) - -entry( - index = 962, - label = "C3H3-2 + iC4H10b <=> C3H4 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00862, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Ct -""", -) - -entry( - index = 963, - label = "C4H5-5 + iC4H10b <=> C4H6 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00189, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.5887, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCs -""", -) - -entry( - index = 964, - label = "C5H7-3 + iC4H10b <=> C5H8 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000471, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.4549, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCs2 -""", -) - -entry( - index = 965, - label = "C5H3 + iC4H10b <=> C5H4 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00854, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.5048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtCt -""", -) - -entry( - index = 966, - label = "C6H5-2 + iC4H10b <=> C6H6-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000229, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCtCs -""", -) - -entry( - index = 967, - label = "C7H7 + iC4H10b <=> C7H8 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0157, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.6262, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/Cb -""", -) - -entry( - index = 968, - label = "C8H9 + iC4H10b <=> C8H10 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00439, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbCs -""", -) - -entry( - index = 969, - label = "C9H11 + iC4H10b <=> C9H12 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000143, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.2875, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCs2 -""", -) - -entry( - index = 970, - label = "C3H5-2 + iC4H10b <=> C3H6-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00457, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeC -""", -) - -entry( - index = 971, - label = "C4H5-3 + iC4H10b <=> C4H6-4 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00562, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Cd -""", -) - -entry( - index = 972, - label = "C6H5 + iC4H10b <=> C6H6 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cb_rad -""", -) - -entry( - index = 973, - label = "C4H3 + iC4H10b <=> C4H4 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00132, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/Ct -""", -) - -entry( - index = 974, - label = "CH3S-2 + iC4H10b <=> CH3SH_r2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00404, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.7898, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/S -""", -) - -entry( - index = 975, - label = "C2H5S + iC4H10b <=> C2H6S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00753, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CsS -""", -) - -entry( - index = 976, - label = "C3H7S + iC4H10b <=> C3H8S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0029, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs2S -""", -) - -entry( - index = 977, - label = "C3H3 + iC4H10b <=> C3H4-1 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cd_Cdd_rad/H -""", -) - -entry( - index = 978, - label = "C2H3S-2 + iC4H10b <=> C2H4S-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H2/CS -""", -) - -entry( - index = 979, - label = "C3H5S + iC4H10b <=> C3H6S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0122, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.8936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSCs -""", -) - -entry( - index = 980, - label = "C4H7S + iC4H10b <=> C4H8S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00373, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.8432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCs2 -""", -) - -entry( - index = 981, - label = "C2H3S-3 + iC4H10b <=> C2H4S-3 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00927, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/NonDeS -""", -) - -entry( - index = 982, - label = "C3H3S + iC4H10b <=> C3H4S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0487, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;Cd_rad/CS -""", -) - -entry( - index = 983, - label = "C3H5S-2 + iC4H10b <=> C3H6S-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0361, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.266, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CdS -""", -) - -entry( - index = 984, - label = "C4H7S-2 + iC4H10b <=> C4H8S-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.7891, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CdCsS -""", -) - -entry( - index = 985, - label = "C2H3S2 + iC4H10b <=> C2H4S2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.164, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (122.256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CSS -""", -) - -entry( - index = 986, - label = "C3H5S2 + iC4H10b <=> C3H6S2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.029, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (121.001, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CSCsS -""", -) - -entry( - index = 987, - label = "C3H3S-2 + iC4H10b <=> C3H4S-2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.781, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CtS -""", -) - -entry( - index = 988, - label = "C4H5S + iC4H10b <=> C4H6S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00479, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.0656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CtCsS -""", -) - -entry( - index = 989, - label = "C7H7S + iC4H10b <=> C7H8S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00865, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.7558, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/H/CbS -""", -) - -entry( - index = 990, - label = "C8H9S + iC4H10b <=> C8H10S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.8774, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;C_rad/CbCsS -""", -) - -entry( - index = 991, - label = "CHS + iC4H10b <=> CH2S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0419, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;CS_pri_rad -""", -) - -entry( - index = 992, - label = "C2H3S + iC4H10b <=> C2H4S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0178, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cs -""", -) - -entry( - index = 993, - label = "CHS2 + iC4H10b <=> CH2S2 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0448, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;CS_rad/S -""", -) - -entry( - index = 994, - label = "C3H3S-3 + iC4H10b <=> C3H4S-3 + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0176, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Cd -""", -) - -entry( - index = 995, - label = "C3HS + iC4H10b <=> C3H2S + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.3832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs3;CS_rad/Ct -""", -) - -entry( - index = 996, - label = "H + C3H6 <=> H2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.2607, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;H_rad -""", -) - -entry( - index = 997, - label = "CH3_r3 + C3H6 <=> CH4b + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00618, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_methyl -""", -) - -entry( - index = 998, - label = "C3H6 + C2H5 <=> C2H6 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00087, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cs -""", -) - -entry( - index = 999, - label = "C3H6 + C3H7 <=> C3H8 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001008, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC -""", -) - -entry( - index = 1000, - label = "C3H6 + C4H9-4 <=> iC4H10b + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001014, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3 -""", -) - -entry( - index = 1001, - label = "C4H7-4 + C3H6 <=> C4H8-4 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002691, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCs -""", -) - -entry( - index = 1002, - label = "C5H9-5 + C3H6 <=> C5H10-3 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00042, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCs2 -""", -) - -entry( - index = 1003, - label = "C3H6 + C5H7-2 <=> C5H8-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00339, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdCd -""", -) - -entry( - index = 1004, - label = "C6H9 + C3H6 <=> C6H10 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0001521, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.9144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCdCs -""", -) - -entry( - index = 1005, - label = "C3H3-2 + C3H6 <=> C3H4 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002217, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.0032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Ct -""", -) - -entry( - index = 1006, - label = "C4H5-5 + C3H6 <=> C4H6 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000729, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCs -""", -) - -entry( - index = 1007, - label = "C5H7-3 + C3H6 <=> C5H8 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002748, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCs2 -""", -) - -entry( - index = 1008, - label = "C5H3 + C3H6 <=> C5H4 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001032, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtCt -""", -) - -entry( - index = 1009, - label = "C6H5-2 + C3H6 <=> C6H6-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.17e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCtCs -""", -) - -entry( - index = 1010, - label = "C3H6 + C7H7 <=> C7H8 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00402, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cb -""", -) - -entry( - index = 1011, - label = "C3H6 + C8H9 <=> C8H10 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001698, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbCs -""", -) - -entry( - index = 1012, - label = "C3H6 + C9H11 <=> C9H12 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (8.34e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCs2 -""", -) - -entry( - index = 1013, - label = "C2H3 + C3H6 <=> C2H4 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00666, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_pri_rad -""", -) - -entry( - index = 1014, - label = "C3H5-2 + C3H6 <=> C3H6-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeC -""", -) - -entry( - index = 1015, - label = "C4H5-3 + C3H6 <=> C4H6-4 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00309, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Cd -""", -) - -entry( - index = 1016, - label = "C3H6 + C6H5 <=> C6H6 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00849, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cb_rad -""", -) - -entry( - index = 1017, - label = "C4H3 + C3H6 <=> C4H4 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000723, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/Ct -""", -) - -entry( - index = 1018, - label = "CH3S-2 + C3H6 <=> CH3SH_r2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001956, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/S -""", -) - -entry( - index = 1019, - label = "C2H5S + C3H6 <=> C2H6S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00549, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CsS -""", -) - -entry( - index = 1020, - label = "C3H7S + C3H6 <=> C3H8S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00318, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs2S -""", -) - -entry( - index = 1021, - label = "C3H6 + C2H3S-2 <=> C2H4S-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00312, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/CS -""", -) - -entry( - index = 1022, - label = "C3H3 + C3H6 <=> C3H4-1 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_Cdd_rad/H -""", -) - -entry( - index = 1023, - label = "C3H5S + C3H6 <=> C3H6S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00486, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSCs -""", -) - -entry( - index = 1024, - label = "C4H7S + C3H6 <=> C4H8S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002241, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.0568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCs2 -""", -) - -entry( - index = 1025, - label = "C2H3S-3 + C3H6 <=> C2H4S-3 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002454, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/NonDeS -""", -) - -entry( - index = 1026, - label = "C3H3S + C3H6 <=> C3H4S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02664, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;Cd_rad/CS -""", -) - -entry( - index = 1027, - label = "C3H5S-2 + C3H6 <=> C3H6S-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00819, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.2496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CdS -""", -) - -entry( - index = 1028, - label = "C4H7S-2 + C3H6 <=> C4H8S-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001053, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CdCsS -""", -) - -entry( - index = 1029, - label = "C2H3S2 + C3H6 <=> C2H4S2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0384, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.5376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CSS -""", -) - -entry( - index = 1030, - label = "C3H5S2 + C3H6 <=> C3H6S2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (90.3744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CSCsS -""", -) - -entry( - index = 1031, - label = "C3H3S-2 + C3H6 <=> C3H4S-2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00417, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CtS -""", -) - -entry( - index = 1032, - label = "C4H5S + C3H6 <=> C4H6S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001638, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CtCsS -""", -) - -entry( - index = 1033, - label = "C7H7S + C3H6 <=> C7H8S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001965, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/CbS -""", -) - -entry( - index = 1034, - label = "C8H9S + C3H6 <=> C8H10S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.2584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;C_rad/CbCsS -""", -) - -entry( - index = 1035, - label = "CHS + C3H6 <=> CH2S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02295, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;CS_pri_rad -""", -) - -entry( - index = 1036, - label = "C3H6 + C2H3S <=> C2H4S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01464, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cs -""", -) - -entry( - index = 1037, - label = "CHS2 + C3H6 <=> CH2S2 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;CS_rad/S -""", -) - -entry( - index = 1038, - label = "C3H6 + C3H3S-3 <=> C3H4S-3 + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00963, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Cd -""", -) - -entry( - index = 1039, - label = "C3HS + C3H6 <=> C3H2S + C3H5", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02691, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.8936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cd;CS_rad/Ct -""", -) - -entry( - index = 1040, - label = "C4H8-4 + C2H5 <=> C2H6 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001806, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cs -""", -) - -entry( - index = 1041, - label = "C4H8-4 + C3H7 <=> C3H8 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001706, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/NonDeC -""", -) - -entry( - index = 1042, - label = "C4H8-4 + C4H9-4 <=> iC4H10b + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001402, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs3 -""", -) - -entry( - index = 1043, - label = "C3H5 + C4H8-4 <=> C3H6 + C4H7-4", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01808, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cd -""", -) - -entry( - index = 1044, - label = "C5H9-5 + C4H8-4 <=> C5H10-3 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000582, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCs2 -""", -) - -entry( - index = 1045, - label = "C5H7-2 + C4H8-4 <=> C5H8-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0058, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCd -""", -) - -entry( - index = 1046, - label = "C6H9 + C4H8-4 <=> C6H10 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCdCs -""", -) - -entry( - index = 1047, - label = "C3H3-2 + C4H8-4 <=> C3H4 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00462, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Ct -""", -) - -entry( - index = 1048, - label = "C4H5-5 + C4H8-4 <=> C4H6 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCs -""", -) - -entry( - index = 1049, - label = "C5H7-3 + C4H8-4 <=> C5H8 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000382, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCs2 -""", -) - -entry( - index = 1050, - label = "C5H3 + C4H8-4 <=> C5H4 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001762, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtCt -""", -) - -entry( - index = 1051, - label = "C6H5-2 + C4H8-4 <=> C6H6-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.8e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCtCs -""", -) - -entry( - index = 1052, - label = "C4H8-4 + C7H7 <=> C7H8 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00838, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/Cb -""", -) - -entry( - index = 1053, - label = "C4H8-4 + C8H9 <=> C8H10 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbCs -""", -) - -entry( - index = 1054, - label = "C4H8-4 + C9H11 <=> C9H12 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000116, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCs2 -""", -) - -entry( - index = 1055, - label = "C2H3 + C4H8-4 <=> C2H4 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01692, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_pri_rad -""", -) - -entry( - index = 1056, - label = "C3H5-2 + C4H8-4 <=> C3H6-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00782, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeC -""", -) - -entry( - index = 1057, - label = "C4H5-3 + C4H8-4 <=> C4H6-4 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00782, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Cd -""", -) - -entry( - index = 1058, - label = "C4H8-4 + C6H5 <=> C6H6 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cb_rad -""", -) - -entry( - index = 1059, - label = "C4H3 + C4H8-4 <=> C4H4 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001834, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/Ct -""", -) - -entry( - index = 1060, - label = "CH3S-2 + C4H8-4 <=> CH3SH_r2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00478, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/S -""", -) - -entry( - index = 1061, - label = "C2H5S + C4H8-4 <=> C2H6S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01096, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CsS -""", -) - -entry( - index = 1062, - label = "C3H7S + C4H8-4 <=> C3H8S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0052, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/Cs2S -""", -) - -entry( - index = 1063, - label = "C2H3S-2 + C4H8-4 <=> C2H4S-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00542, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H2/CS -""", -) - -entry( - index = 1064, - label = "C3H5S + C4H8-4 <=> C3H6S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00688, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSCs -""", -) - -entry( - index = 1065, - label = "C3H3 + C4H8-4 <=> C3H4-1 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01024, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_Cdd_rad/H -""", -) - -entry( - index = 1066, - label = "C4H8-4 + C4H7S <=> C4H8S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0026, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.2496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCs2 -""", -) - -entry( - index = 1067, - label = "C2H3S-3 + C4H8-4 <=> C2H4S-3 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/NonDeS -""", -) - -entry( - index = 1068, - label = "C3H3S + C4H8-4 <=> C3H4S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0676, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;Cd_rad/CS -""", -) - -entry( - index = 1069, - label = "C3H5S-2 + C4H8-4 <=> C3H6S-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01646, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdS -""", -) - -entry( - index = 1070, - label = "C4H7S-2 + C4H8-4 <=> C4H8S-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00173, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CdCsS -""", -) - -entry( - index = 1071, - label = "C2H3S2 + C4H8-4 <=> C2H4S2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0642, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.0568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CSS -""", -) - -entry( - index = 1072, - label = "C3H5S2 + C4H8-4 <=> C3H6S2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01394, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.4752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CSCsS -""", -) - -entry( - index = 1073, - label = "C3H3S-2 + C4H8-4 <=> C3H4S-2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00836, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CtS -""", -) - -entry( - index = 1074, - label = "C4H5S + C4H8-4 <=> C4H6S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00268, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CtCsS -""", -) - -entry( - index = 1075, - label = "C7H7S + C4H8-4 <=> C7H8S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00394, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CbS -""", -) - -entry( - index = 1076, - label = "C8H9S + C4H8-4 <=> C8H10S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001164, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/CbCsS -""", -) - -entry( - index = 1077, - label = "CHS + C4H8-4 <=> CH2S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0584, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;CS_pri_rad -""", -) - -entry( - index = 1078, - label = "C4H8-4 + C2H3S <=> C2H4S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0304, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cs -""", -) - -entry( - index = 1079, - label = "CHS2 + C4H8-4 <=> CH2S2 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.053, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/S -""", -) - -entry( - index = 1080, - label = "C3H3S-3 + C4H8-4 <=> C3H4S-3 + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0244, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Cd -""", -) - -entry( - index = 1081, - label = "C3HS + C4H8-4 <=> C3H2S + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0684, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCs;CS_rad/Ct -""", -) - -entry( - index = 1082, - label = "H + C5H10-3 <=> H2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.248, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;H_rad -""", -) - -entry( - index = 1083, - label = "CH3_r3 + C5H10-3 <=> CH4b + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00587, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_methyl -""", -) - -entry( - index = 1084, - label = "C5H10-3 + C2H5 <=> C2H6 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000552, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cs -""", -) - -entry( - index = 1085, - label = "C5H10-3 + C3H7 <=> C3H8 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/NonDeC -""", -) - -entry( - index = 1086, - label = "C5H10-3 + C4H9-4 <=> iC4H10b + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000286, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs3 -""", -) - -entry( - index = 1087, - label = "C5H10-3 + C3H5 <=> C3H6 + C5H9-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cd -""", -) - -entry( - index = 1088, - label = "C5H10-3 + C4H7-4 <=> C4H8-4 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00115, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCs -""", -) - -entry( - index = 1089, - label = "C5H7-2 + C5H10-3 <=> C5H8-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00146, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdCd -""", -) - -entry( - index = 1090, - label = "C6H9 + C5H10-3 <=> C6H10 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.37e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCdCs -""", -) - -entry( - index = 1091, - label = "C3H3-2 + C5H10-3 <=> C3H4 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00142, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Ct -""", -) - -entry( - index = 1092, - label = "C4H5-5 + C5H10-3 <=> C4H6 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000311, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCs -""", -) - -entry( - index = 1093, - label = "C5H7-3 + C5H10-3 <=> C5H8 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCs2 -""", -) - -entry( - index = 1094, - label = "C5H3 + C5H10-3 <=> C5H4 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000444, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtCt -""", -) - -entry( - index = 1095, - label = "C6H5-2 + C5H10-3 <=> C6H6-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.19e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCtCs -""", -) - -entry( - index = 1096, - label = "C5H10-3 + C7H7 <=> C7H8 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/Cb -""", -) - -entry( - index = 1097, - label = "C5H10-3 + C8H9 <=> C8H10 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000724, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbCs -""", -) - -entry( - index = 1098, - label = "C5H10-3 + C9H11 <=> C9H12 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.37e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.4096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCs2 -""", -) - -entry( - index = 1099, - label = "C2H3 + C5H10-3 <=> C2H4 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00633, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_pri_rad -""", -) - -entry( - index = 1100, - label = "C3H5-2 + C5H10-3 <=> C3H6-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeC -""", -) - -entry( - index = 1101, - label = "C4H5-3 + C5H10-3 <=> C4H6-4 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00292, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Cd -""", -) - -entry( - index = 1102, - label = "C5H10-3 + C6H5 <=> C6H6 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00806, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cb_rad -""", -) - -entry( - index = 1103, - label = "C3H3 + C5H10-3 <=> C3H4-1 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00314, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_Cdd_rad/H -""", -) - -entry( - index = 1104, - label = "CH3S-2 + C5H10-3 <=> CH3SH_r2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00173, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/S -""", -) - -entry( - index = 1105, - label = "C2H5S + C5H10-3 <=> C2H6S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00323, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CsS -""", -) - -entry( - index = 1106, - label = "C3H7S + C5H10-3 <=> C3H8S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00125, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/Cs2S -""", -) - -entry( - index = 1107, - label = "C2H3S-2 + C5H10-3 <=> C2H4S-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H2/CS -""", -) - -entry( - index = 1108, - label = "C3H5S + C5H10-3 <=> C3H6S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSCs -""", -) - -entry( - index = 1109, - label = "C5H10-3 + C4H7S <=> C4H8S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000443, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCs2 -""", -) - -entry( - index = 1110, - label = "C2H3S-3 + C5H10-3 <=> C2H4S-3 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/NonDeS -""", -) - -entry( - index = 1111, - label = "C4H3 + C5H10-3 <=> C4H4 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000686, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/Ct -""", -) - -entry( - index = 1112, - label = "C3H3S + C5H10-3 <=> C3H4S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0253, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;Cd_rad/CS -""", -) - -entry( - index = 1113, - label = "C3H5S-2 + C5H10-3 <=> C3H6S-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00487, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CdS -""", -) - -entry( - index = 1114, - label = "C4H7S-2 + C5H10-3 <=> C4H8S-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000418, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCsS -""", -) - -entry( - index = 1115, - label = "C2H3S2 + C5H10-3 <=> C2H4S2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0158, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.2034, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CSS -""", -) - -entry( - index = 1116, - label = "C3H5S2 + C5H10-3 <=> C3H6S2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00281, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.9482, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CSCsS -""", -) - -entry( - index = 1117, - label = "C3H3S-2 + C5H10-3 <=> C3H4S-2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00247, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CtS -""", -) - -entry( - index = 1118, - label = "C4H5S + C5H10-3 <=> C4H6S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000649, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CtCsS -""", -) - -entry( - index = 1119, - label = "C7H7S + C5H10-3 <=> C7H8S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00117, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/H/CbS -""", -) - -entry( - index = 1120, - label = "C8H9S + C5H10-3 <=> C8H10S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000281, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CbCsS -""", -) - -entry( - index = 1121, - label = "CHS + C5H10-3 <=> CH2S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;CS_pri_rad -""", -) - -entry( - index = 1122, - label = "C5H10-3 + C2H3S <=> C2H4S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00929, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.38, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cs -""", -) - -entry( - index = 1123, - label = "CHS2 + C5H10-3 <=> CH2S2 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/S -""", -) - -entry( - index = 1124, - label = "C3H3S-3 + C5H10-3 <=> C3H4S-3 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00914, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.3712, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Cd -""", -) - -entry( - index = 1125, - label = "C3HS + C5H10-3 <=> C3H2S + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0256, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cd;CS_rad/Ct -""", -) - -entry( - index = 1126, - label = "H + C5H8-2 <=> H2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.894, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;H_rad -""", -) - -entry( - index = 1127, - label = "CH3_r3 + C5H8-2 <=> CH4b + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_methyl -""", -) - -entry( - index = 1128, - label = "C5H8-2 + C2H5 <=> C2H6 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00244, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cs -""", -) - -entry( - index = 1129, - label = "C5H8-2 + C3H7 <=> C3H8 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00232, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC -""", -) - -entry( - index = 1130, - label = "C5H8-2 + C4H9-4 <=> iC4H10b + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001916, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3 -""", -) - -entry( - index = 1131, - label = "C3H5 + C5H8-2 <=> C3H6 + C5H7-2", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00772, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cd -""", -) - -entry( - index = 1132, - label = "C5H8-2 + C4H7-4 <=> C4H8-4 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001962, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCs -""", -) - -entry( - index = 1133, - label = "C5H8-2 + C5H9-5 <=> C5H10-3 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00025, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCs2 -""", -) - -entry( - index = 1134, - label = "C5H8-2 + C6H9 <=> C6H10 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.88e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCdCs -""", -) - -entry( - index = 1135, - label = "C3H3-2 + C5H8-2 <=> C3H4 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Ct -""", -) - -entry( - index = 1136, - label = "C4H5-5 + C5H8-2 <=> C4H6 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000532, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCs -""", -) - -entry( - index = 1137, - label = "C5H7-3 + C5H8-2 <=> C5H8 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001644, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCs2 -""", -) - -entry( - index = 1138, - label = "C5H3 + C5H8-2 <=> C5H4 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtCt -""", -) - -entry( - index = 1139, - label = "C6H5-2 + C5H8-2 <=> C6H6-2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.86e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCtCs -""", -) - -entry( - index = 1140, - label = "C5H8-2 + C7H7 <=> C7H8 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00358, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/Cb -""", -) - -entry( - index = 1141, - label = "C5H8-2 + C8H9 <=> C8H10 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbCs -""", -) - -entry( - index = 1142, - label = "C5H8-2 + C9H11 <=> C9H12 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.98e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCs2 -""", -) - -entry( - index = 1143, - label = "C2H3 + C5H8-2 <=> C2H4 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_pri_rad -""", -) - -entry( - index = 1144, - label = "C3H5-2 + C5H8-2 <=> C3H6-2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeC -""", -) - -entry( - index = 1145, - label = "C4H5-3 + C5H8-2 <=> C4H6-4 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01054, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Cd -""", -) - -entry( - index = 1146, - label = "C5H8-2 + C6H5 <=> C6H6 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.029, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cb_rad -""", -) - -entry( - index = 1147, - label = "C4H3 + C5H8-2 <=> C4H4 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00248, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/Ct -""", -) - -entry( - index = 1148, - label = "CH3S-2 + C5H8-2 <=> CH3SH_r2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0053, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/S -""", -) - -entry( - index = 1149, - label = "C2H5S + C5H8-2 <=> C2H6S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CsS -""", -) - -entry( - index = 1150, - label = "C3H7S + C5H8-2 <=> C3H8S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0058, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs2S -""", -) - -entry( - index = 1151, - label = "C5H8-2 + C2H3S-2 <=> C2H4S-2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00165, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H2/CS -""", -) - -entry( - index = 1152, - label = "C3H5S + C5H8-2 <=> C3H6S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0021, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSCs -""", -) - -entry( - index = 1153, - label = "C5H8-2 + C4H7S <=> C4H8S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000798, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCs2 -""", -) - -entry( - index = 1154, - label = "C2H3S-3 + C5H8-2 <=> C2H4S-3 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001298, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/NonDeS -""", -) - -entry( - index = 1155, - label = "C3H3 + C5H8-2 <=> C3H4-1 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00436, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_Cdd_rad/H -""", -) - -entry( - index = 1156, - label = "C3H3S + C5H8-2 <=> C3H4S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0912, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;Cd_rad/CS -""", -) - -entry( - index = 1157, - label = "C3H5S-2 + C5H8-2 <=> C3H6S-2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00576, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdS -""", -) - -entry( - index = 1158, - label = "C4H7S-2 + C5H8-2 <=> C4H8S-2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000608, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CdCsS -""", -) - -entry( - index = 1159, - label = "C2H3S2 + C5H8-2 <=> C2H4S2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01606, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CSS -""", -) - -entry( - index = 1160, - label = "C3H5S2 + C5H8-2 <=> C3H6S2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CSCsS -""", -) - -entry( - index = 1161, - label = "C3H3S-2 + C5H8-2 <=> C3H4S-2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00292, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CtS -""", -) - -entry( - index = 1162, - label = "C4H5S + C5H8-2 <=> C4H6S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000944, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CtCsS -""", -) - -entry( - index = 1163, - label = "C7H7S + C5H8-2 <=> C7H8S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CbS -""", -) - -entry( - index = 1164, - label = "C8H9S + C5H8-2 <=> C8H10S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00041, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/CbCsS -""", -) - -entry( - index = 1165, - label = "CHS + C5H8-2 <=> CH2S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0786, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.4008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;CS_pri_rad -""", -) - -entry( - index = 1166, - label = "C5H8-2 + C2H3S <=> C2H4S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0412, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cs -""", -) - -entry( - index = 1167, - label = "CHS2 + C5H8-2 <=> CH2S2 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0586, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/S -""", -) - -entry( - index = 1168, - label = "C3H3S-3 + C5H8-2 <=> C3H4S-3 + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Cd -""", -) - -entry( - index = 1169, - label = "C3HS + C5H8-2 <=> C3H2S + C5H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0922, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdCd;CS_rad/Ct -""", -) - -entry( - index = 1170, - label = "H + C6H10 <=> H2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.221, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;H_rad -""", -) - -entry( - index = 1171, - label = "CH3_r3 + C6H10 <=> CH4b + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.5222, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_methyl -""", -) - -entry( - index = 1172, - label = "C6H10 + C2H5 <=> C2H6 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000495, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cs -""", -) - -entry( - index = 1173, - label = "C6H10 + C3H7 <=> C3H8 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000384, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/NonDeC -""", -) - -entry( - index = 1174, - label = "C6H10 + C4H9-4 <=> iC4H10b + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000259, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs3 -""", -) - -entry( - index = 1175, - label = "C3H5 + C6H10 <=> C3H6 + C6H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001568, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.8016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cd -""", -) - -entry( - index = 1176, - label = "C6H10 + C4H7-4 <=> C4H8-4 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000326, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.919, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCs -""", -) - -entry( - index = 1177, - label = "C6H10 + C5H9-5 <=> C5H10-3 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.4e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.4003, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCs2 -""", -) - -entry( - index = 1178, - label = "C5H7-2 + C6H10 <=> C5H8-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00013, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.119, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdCd -""", -) - -entry( - index = 1179, - label = "C3H3-2 + C6H10 <=> C3H4 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0004, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Ct -""", -) - -entry( - index = 1180, - label = "C4H5-5 + C6H10 <=> C4H6 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.83e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCs -""", -) - -entry( - index = 1181, - label = "C5H7-3 + C6H10 <=> C5H8 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCs2 -""", -) - -entry( - index = 1182, - label = "C5H3 + C6H10 <=> C5H4 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.96e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtCt -""", -) - -entry( - index = 1183, - label = "C6H5-2 + C6H10 <=> C6H6-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.07e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCtCs -""", -) - -entry( - index = 1184, - label = "C6H10 + C7H7 <=> C7H8 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000727, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.9734, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/Cb -""", -) - -entry( - index = 1185, - label = "C6H10 + C8H9 <=> C8H10 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000205, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.0281, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbCs -""", -) - -entry( - index = 1186, - label = "C6H10 + C9H11 <=> C9H12 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.76e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCs2 -""", -) - -entry( - index = 1187, - label = "C2H3 + C6H10 <=> C2H4 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00565, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_pri_rad -""", -) - -entry( - index = 1188, - label = "C3H5-2 + C6H10 <=> C3H6-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00214, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeC -""", -) - -entry( - index = 1189, - label = "C4H5-3 + C6H10 <=> C4H6-4 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00261, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Cd -""", -) - -entry( - index = 1190, - label = "C6H10 + C6H5 <=> C6H6 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00719, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cb_rad -""", -) - -entry( - index = 1191, - label = "C4H3 + C6H10 <=> C4H4 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000613, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/Ct -""", -) - -entry( - index = 1192, - label = "CH3S-2 + C6H10 <=> CH3SH_r2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00126, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/S -""", -) - -entry( - index = 1193, - label = "C2H5S + C6H10 <=> C2H6S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CsS -""", -) - -entry( - index = 1194, - label = "C3H7S + C6H10 <=> C3H8S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000924, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/Cs2S -""", -) - -entry( - index = 1195, - label = "C6H10 + C2H3S-2 <=> C2H4S-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00028, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.0372, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H2/CS -""", -) - -entry( - index = 1196, - label = "C3H5S + C6H10 <=> C3H6S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000291, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSCs -""", -) - -entry( - index = 1197, - label = "C6H10 + C4H7S <=> C4H8S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.01e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCs2 -""", -) - -entry( - index = 1198, - label = "C2H3S-3 + C6H10 <=> C2H4S-3 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/NonDeS -""", -) - -entry( - index = 1199, - label = "C3H3S + C6H10 <=> C3H4S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0226, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.6976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_rad/CS -""", -) - -entry( - index = 1200, - label = "C3H3 + C6H10 <=> C3H4-1 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000887, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.7563, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;Cd_Cdd_rad/H -""", -) - -entry( - index = 1201, - label = "C3H5S-2 + C6H10 <=> C3H6S-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00113, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.6132, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CdS -""", -) - -entry( - index = 1202, - label = "C4H7S-2 + C6H10 <=> C4H8S-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.72e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCsS -""", -) - -entry( - index = 1203, - label = "C2H3S2 + C6H10 <=> C2H4S2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00262, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.604, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CSS -""", -) - -entry( - index = 1204, - label = "C3H5S2 + C6H10 <=> C3H6S2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000467, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (124.348, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CSCsS -""", -) - -entry( - index = 1205, - label = "C3H3S-2 + C6H10 <=> C3H4S-2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000573, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CtS -""", -) - -entry( - index = 1206, - label = "C4H5S + C6H10 <=> C4H6S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000151, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CtCsS -""", -) - -entry( - index = 1207, - label = "C7H7S + C6H10 <=> C7H8S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00027, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/H/CbS -""", -) - -entry( - index = 1208, - label = "C8H9S + C6H10 <=> C8H10S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.54e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CbCsS -""", -) - -entry( - index = 1209, - label = "CHS + C6H10 <=> CH2S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0195, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;CS_pri_rad -""", -) - -entry( - index = 1210, - label = "C6H10 + C2H3S <=> C2H4S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00833, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cs -""", -) - -entry( - index = 1211, - label = "CHS2 + C6H10 <=> CH2S2 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;CS_rad/S -""", -) - -entry( - index = 1212, - label = "C6H10 + C3H3S-3 <=> C3H4S-3 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00816, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Cd -""", -) - -entry( - index = 1213, - label = "C3HS + C6H10 <=> C3H2S + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CdCd;CS_rad/Ct -""", -) - -entry( - index = 1214, - label = "H + C3H4 <=> H2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.813, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;H_rad -""", -) - -entry( - index = 1215, - label = "C3H4 + CH3_r3 <=> CH4b + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01923, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_methyl -""", -) - -entry( - index = 1216, - label = "C3H4 + C2H5 <=> C2H6 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002709, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cs -""", -) - -entry( - index = 1217, - label = "C3H4 + C3H7 <=> C3H8 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00315, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/NonDeC -""", -) - -entry( - index = 1218, - label = "C3H4 + C4H9-4 <=> iC4H10b + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00315, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs3 -""", -) - -entry( - index = 1219, - label = "C3H4 + C3H5 <=> C3H6 + C3H3-2", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.02706, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cd -""", -) - -entry( - index = 1220, - label = "C3H4 + C4H7-4 <=> C4H8-4 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00837, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.9232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCs -""", -) - -entry( - index = 1221, - label = "C3H4 + C5H9-5 <=> C5H10-3 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001305, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCs2 -""", -) - -entry( - index = 1222, - label = "C3H4 + C5H7-2 <=> C5H8-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01056, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.5168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdCd -""", -) - -entry( - index = 1223, - label = "C3H4 + C6H9 <=> C6H10 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000474, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.0064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCdCs -""", -) - -entry( - index = 1224, - label = "C3H4 + C4H5-5 <=> C4H6 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00564, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.0448, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCs -""", -) - -entry( - index = 1225, - label = "C3H4 + C5H7-3 <=> C5H8 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002124, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCs2 -""", -) - -entry( - index = 1226, - label = "C3H4 + C5H3 <=> C5H4 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01977, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.3832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtCt -""", -) - -entry( - index = 1227, - label = "C3H4 + C6H5-2 <=> C6H6-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000798, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.3832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCtCs -""", -) - -entry( - index = 1228, - label = "C3H4 + C7H7 <=> C7H8 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01254, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Cb -""", -) - -entry( - index = 1229, - label = "C3H4 + C8H9 <=> C8H10 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbCs -""", -) - -entry( - index = 1230, - label = "C3H4 + C9H11 <=> C9H12 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002595, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCs2 -""", -) - -entry( - index = 1231, - label = "C3H4 + C2H3 <=> C2H4 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02076, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_pri_rad -""", -) - -entry( - index = 1232, - label = "C3H4 + C3H5-2 <=> C3H6-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01173, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeC -""", -) - -entry( - index = 1233, - label = "C3H4 + C4H5-3 <=> C4H6-4 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00957, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Cd -""", -) - -entry( - index = 1234, - label = "C3H4 + C6H5 <=> C6H6 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0264, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cb_rad -""", -) - -entry( - index = 1235, - label = "C4H3 + C3H4 <=> C4H4 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/Ct -""", -) - -entry( - index = 1236, - label = "C3H4 + CH3S-2 <=> CH3SH_r2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00609, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/S -""", -) - -entry( - index = 1237, - label = "C3H4 + C2H5S <=> C2H6S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01707, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CsS -""", -) - -entry( - index = 1238, - label = "C3H4 + C3H7S <=> C3H8S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0099, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/Cs2S -""", -) - -entry( - index = 1239, - label = "C3H4 + C2H3S-2 <=> C2H4S-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01335, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/CS -""", -) - -entry( - index = 1240, - label = "C3H4 + C3H5S <=> C3H6S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02076, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSCs -""", -) - -entry( - index = 1241, - label = "C3H4 + C4H7S <=> C4H8S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00957, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.5168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCs2 -""", -) - -entry( - index = 1242, - label = "C3H4 + C2H3S-3 <=> C2H4S-3 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/NonDeS -""", -) - -entry( - index = 1243, - label = "C3H4 + C3H3S <=> C3H4S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_rad/CS -""", -) - -entry( - index = 1244, - label = "C3H4 + C3H5S-2 <=> C3H6S-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02553, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CdS -""", -) - -entry( - index = 1245, - label = "C3H4 + C3H3 <=> C3H4-1 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;Cd_Cdd_rad/H -""", -) - -entry( - index = 1246, - label = "C3H4 + C4H7S-2 <=> C4H8S-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00327, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CdCsS -""", -) - -entry( - index = 1247, - label = "C3H4 + C2H3S2 <=> C2H4S2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.1641, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.9976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CSS -""", -) - -entry( - index = 1248, - label = "C3H4 + C3H5S2 <=> C3H6S2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0435, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.834, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CSCsS -""", -) - -entry( - index = 1249, - label = "C3H4 + C3H3S-2 <=> C3H4S-2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0321, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.2496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CtS -""", -) - -entry( - index = 1250, - label = "C3H4 + C4H5S <=> C4H6S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01266, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CtCsS -""", -) - -entry( - index = 1251, - label = "C3H4 + C7H7S <=> C7H8S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00612, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H/CbS -""", -) - -entry( - index = 1252, - label = "C3H4 + C8H9S <=> C8H10S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002208, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;C_rad/CbCsS -""", -) - -entry( - index = 1253, - label = "CHS + C3H4 <=> CH2S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0714, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.0448, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;CS_pri_rad -""", -) - -entry( - index = 1254, - label = "C3H4 + C2H3S <=> C2H4S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0456, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.1872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cs -""", -) - -entry( - index = 1255, - label = "CHS2 + C3H4 <=> CH2S2 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0675, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;CS_rad/S -""", -) - -entry( - index = 1256, - label = "C3H4 + C3H3S-3 <=> C3H4S-3 + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02994, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.9232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Cd -""", -) - -entry( - index = 1257, - label = "C3HS + C3H4 <=> C3H2S + C3H3-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0837, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.9856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Ct;CS_rad/Ct -""", -) - -entry( - index = 1258, - label = "H + C4H6 <=> H2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.716, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;H_rad -""", -) - -entry( - index = 1259, - label = "C4H6 + CH3_r3 <=> CH4b + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01694, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_methyl -""", -) - -entry( - index = 1260, - label = "C4H6 + C2H5 <=> C2H6 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cs -""", -) - -entry( - index = 1261, - label = "C4H6 + C3H7 <=> C3H8 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001842, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/NonDeC -""", -) - -entry( - index = 1262, - label = "C4H6 + C4H9-4 <=> iC4H10b + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001514, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs3 -""", -) - -entry( - index = 1263, - label = "C4H6 + C3H5 <=> C3H6 + C4H5-5", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01952, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cd -""", -) - -entry( - index = 1264, - label = "C4H6 + C4H7-4 <=> C4H8-4 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00494, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCs -""", -) - -entry( - index = 1265, - label = "C4H6 + C5H9-5 <=> C5H10-3 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000628, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCs2 -""", -) - -entry( - index = 1266, - label = "C4H6 + C5H7-2 <=> C5H8-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00626, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdCd -""", -) - -entry( - index = 1267, - label = "C4H6 + C6H9 <=> C6H10 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00023, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCdCs -""", -) - -entry( - index = 1268, - label = "C3H3-2 + C4H6 <=> C3H4 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Ct -""", -) - -entry( - index = 1269, - label = "C4H6 + C5H7-3 <=> C5H8 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001024, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCs2 -""", -) - -entry( - index = 1270, - label = "C5H3 + C4H6 <=> C5H4 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01172, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCt -""", -) - -entry( - index = 1271, - label = "C6H5-2 + C4H6 <=> C6H6-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000386, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.0656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCtCs -""", -) - -entry( - index = 1272, - label = "C4H6 + C7H7 <=> C7H8 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00906, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.3296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/Cb -""", -) - -entry( - index = 1273, - label = "C4H6 + C8H9 <=> C8H10 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00312, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbCs -""", -) - -entry( - index = 1274, - label = "C4H6 + C9H11 <=> C9H12 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001252, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCs2 -""", -) - -entry( - index = 1275, - label = "C4H6 + C2H3 <=> C2H4 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_pri_rad -""", -) - -entry( - index = 1276, - label = "C4H6 + C3H5-2 <=> C3H6-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00844, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeC -""", -) - -entry( - index = 1277, - label = "C4H6 + C4H5-3 <=> C4H6-4 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00844, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Cd -""", -) - -entry( - index = 1278, - label = "C4H6 + C6H5 <=> C6H6 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0232, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cb_rad -""", -) - -entry( - index = 1279, - label = "C4H3 + C4H6 <=> C4H4 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00198, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/Ct -""", -) - -entry( - index = 1280, - label = "C4H6 + CH3S-2 <=> CH3SH_r2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00516, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/S -""", -) - -entry( - index = 1281, - label = "C4H6 + C2H5S <=> C2H6S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01184, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CsS -""", -) - -entry( - index = 1282, - label = "C4H6 + C3H7S <=> C3H8S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0056, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/Cs2S -""", -) - -entry( - index = 1283, - label = "C4H6 + C2H3S-2 <=> C2H4S-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00804, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H2/CS -""", -) - -entry( - index = 1284, - label = "C4H6 + C3H5S <=> C3H6S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.2704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSCs -""", -) - -entry( - index = 1285, - label = "C4H6 + C4H7S <=> C4H8S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00384, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.8728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCs2 -""", -) - -entry( - index = 1286, - label = "C4H6 + C2H3S-3 <=> C2H4S-3 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00632, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/NonDeS -""", -) - -entry( - index = 1287, - label = "C4H6 + C3H3S <=> C3H4S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.073, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_rad/CS -""", -) - -entry( - index = 1288, - label = "C4H6 + C3H5S-2 <=> C3H6S-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01778, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CdS -""", -) - -entry( - index = 1289, - label = "C4H6 + C4H7S-2 <=> C4H8S-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001868, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.5136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CdCsS -""", -) - -entry( - index = 1290, - label = "C4H6 + C3H3 <=> C3H4-1 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01104, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;Cd_Cdd_rad/H -""", -) - -entry( - index = 1291, - label = "C4H6 + C2H3S2 <=> C2H4S2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0952, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (83.68, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CSS -""", -) - -entry( - index = 1292, - label = "C4H6 + C3H5S2 <=> C3H6S2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0206, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CSCsS -""", -) - -entry( - index = 1293, - label = "C4H6 + C3H3S-2 <=> C3H4S-2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.4424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtS -""", -) - -entry( - index = 1294, - label = "C4H6 + C4H5S <=> C4H6S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0072, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.3504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CtCsS -""", -) - -entry( - index = 1295, - label = "C4H6 + C7H7S <=> C7H8S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CbS -""", -) - -entry( - index = 1296, - label = "C4H6 + C8H9S <=> C8H10S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001256, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/CbCsS -""", -) - -entry( - index = 1297, - label = "CHS + C4H6 <=> CH2S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.063, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;CS_pri_rad -""", -) - -entry( - index = 1298, - label = "C4H6 + C2H3S <=> C2H4S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0328, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cs -""", -) - -entry( - index = 1299, - label = "CHS2 + C4H6 <=> CH2S2 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0572, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/S -""", -) - -entry( - index = 1300, - label = "C4H6 + C3H3S-3 <=> C3H4S-3 + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0264, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Cd -""", -) - -entry( - index = 1301, - label = "C4H6 + C3HS <=> C3H2S + C4H5-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0738, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.7096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCs;CS_rad/Ct -""", -) - -entry( - index = 1302, - label = "H + C5H8 <=> H2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.414, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;H_rad -""", -) - -entry( - index = 1303, - label = "C5H8 + CH3_r3 <=> CH4b + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0098, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_methyl -""", -) - -entry( - index = 1304, - label = "C5H8 + C2H5 <=> C2H6 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000921, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cs -""", -) - -entry( - index = 1305, - label = "C5H8 + C3H7 <=> C3H8 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000711, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/NonDeC -""", -) - -entry( - index = 1306, - label = "C5H8 + C4H9-4 <=> iC4H10b + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000477, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs3 -""", -) - -entry( - index = 1307, - label = "C5H8 + C3H5 <=> C3H6 + C5H7-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00926, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cd -""", -) - -entry( - index = 1308, - label = "C5H8 + C4H7-4 <=> C4H8-4 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00192, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCs -""", -) - -entry( - index = 1309, - label = "C5H8 + C5H9-5 <=> C5H10-3 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000199, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCs2 -""", -) - -entry( - index = 1310, - label = "C5H8 + C5H7-2 <=> C5H8-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00244, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdCd -""", -) - -entry( - index = 1311, - label = "C5H8 + C6H9 <=> C6H10 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.3e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCdCs -""", -) - -entry( - index = 1312, - label = "C5H8 + C3H3-2 <=> C3H4 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00587, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Ct -""", -) - -entry( - index = 1313, - label = "C4H5-5 + C5H8 <=> C4H6 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00129, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCs -""", -) - -entry( - index = 1314, - label = "C5H3 + C5H8 <=> C5H4 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00456, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtCt -""", -) - -entry( - index = 1315, - label = "C6H5-2 + C5H8 <=> C6H6-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000123, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.1664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCtCs -""", -) - -entry( - index = 1316, - label = "C5H8 + C7H7 <=> C7H8 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/Cb -""", -) - -entry( - index = 1317, - label = "C5H8 + C8H9 <=> C8H10 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00121, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbCs -""", -) - -entry( - index = 1318, - label = "C5H8 + C9H11 <=> C9H12 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.96e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCs2 -""", -) - -entry( - index = 1319, - label = "C5H8 + C2H3 <=> C2H4 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0106, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_pri_rad -""", -) - -entry( - index = 1320, - label = "C5H8 + C3H5-2 <=> C3H6-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00399, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeC -""", -) - -entry( - index = 1321, - label = "C5H8 + C4H5-3 <=> C4H6-4 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00488, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Cd -""", -) - -entry( - index = 1322, - label = "C5H8 + C6H5 <=> C6H6 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0134, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cb_rad -""", -) - -entry( - index = 1323, - label = "C5H8 + C4H3 <=> C4H4 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00115, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/Ct -""", -) - -entry( - index = 1324, - label = "C5H8 + CH3S-2 <=> CH3SH_r2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/S -""", -) - -entry( - index = 1325, - label = "C5H8 + C2H5S <=> C2H6S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00539, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CsS -""", -) - -entry( - index = 1326, - label = "C5H8 + C3H7S <=> C3H8S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00209, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/Cs2S -""", -) - -entry( - index = 1327, - label = "C5H8 + C2H3S-2 <=> C2H4S-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00318, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.1872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H2/CS -""", -) - -entry( - index = 1328, - label = "C5H8 + C3H5S <=> C3H6S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.4632, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSCs -""", -) - -entry( - index = 1329, - label = "C5H8 + C4H7S <=> C4H8S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00101, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCs2 -""", -) - -entry( - index = 1330, - label = "C2H3S-3 + C5H8 <=> C2H4S-3 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0025, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/NonDeS -""", -) - -entry( - index = 1331, - label = "C5H8 + C3H3S <=> C3H4S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0422, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_rad/CS -""", -) - -entry( - index = 1332, - label = "C5H8 + C3H5S-2 <=> C3H6S-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00813, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CdS -""", -) - -entry( - index = 1333, - label = "C5H8 + C4H7S-2 <=> C4H8S-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000697, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CdCsS -""", -) - -entry( - index = 1334, - label = "C5H8 + C2H3S2 <=> C2H4S2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0363, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.8016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CSS -""", -) - -entry( - index = 1335, - label = "C5H8 + C3H3 <=> C3H4-1 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;Cd_Cdd_rad/H -""", -) - -entry( - index = 1336, - label = "C5H8 + C3H5S2 <=> C3H6S2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00643, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.5464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CSCsS -""", -) - -entry( - index = 1337, - label = "C3H3S-2 + C5H8 <=> C3H4S-2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0102, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CtS -""", -) - -entry( - index = 1338, - label = "C5H8 + C4H5S <=> C4H6S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00269, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCsS -""", -) - -entry( - index = 1339, - label = "C5H8 + C7H7S <=> C7H8S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/H/CbS -""", -) - -entry( - index = 1340, - label = "C5H8 + C8H9S <=> C8H10S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000469, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CbCsS -""", -) - -entry( - index = 1341, - label = "CHS + C5H8 <=> CH2S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0364, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;CS_pri_rad -""", -) - -entry( - index = 1342, - label = "C5H8 + C2H3S <=> C2H4S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.38, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cs -""", -) - -entry( - index = 1343, - label = "C5H8 + CHS2 <=> CH2S2 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0319, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/S -""", -) - -entry( - index = 1344, - label = "C5H8 + C3H3S-3 <=> C3H4S-3 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.3712, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Cd -""", -) - -entry( - index = 1345, - label = "C5H8 + C3HS <=> C3H2S + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0427, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Ct;CS_rad/Ct -""", -) - -entry( - index = 1346, - label = "H + C5H4 <=> H2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.798, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;H_rad -""", -) - -entry( - index = 1347, - label = "C5H4 + CH3_r3 <=> CH4b + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01892, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.8525, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_methyl -""", -) - -entry( - index = 1348, - label = "C5H4 + C2H5 <=> C2H6 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.1583, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cs -""", -) - -entry( - index = 1349, - label = "C5H4 + C3H7 <=> C3H8 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00208, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/NonDeC -""", -) - -entry( - index = 1350, - label = "C5H4 + C4H9-4 <=> iC4H10b + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001714, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs3 -""", -) - -entry( - index = 1351, - label = "C5H4 + C3H5 <=> C3H6 + C5H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00688, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.1319, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cd -""", -) - -entry( - index = 1352, - label = "C5H4 + C4H7-4 <=> C4H8-4 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001754, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.2494, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCs -""", -) - -entry( - index = 1353, - label = "C5H4 + C5H9-5 <=> C5H10-3 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.7306, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCs2 -""", -) - -entry( - index = 1354, - label = "C5H4 + C5H7-2 <=> C5H8-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0007, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.449, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdCd -""", -) - -entry( - index = 1355, - label = "C5H4 + C6H9 <=> C6H10 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.58e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCdCs -""", -) - -entry( - index = 1356, - label = "C5H4 + C3H3-2 <=> C3H4 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01084, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.1111, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Ct -""", -) - -entry( - index = 1357, - label = "C5H4 + C4H5-5 <=> C4H6 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00294, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.2662, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCs -""", -) - -entry( - index = 1358, - label = "C5H7-3 + C5H4 <=> C5H8 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000906, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.1324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCs2 -""", -) - -entry( - index = 1359, - label = "C5H4 + C6H5-2 <=> C6H6-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000268, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCtCs -""", -) - -entry( - index = 1360, - label = "C5H4 + C7H7 <=> C7H8 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0032, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.3037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/Cb -""", -) - -entry( - index = 1361, - label = "C5H4 + C8H9 <=> C8H10 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001106, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.3584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbCs -""", -) - -entry( - index = 1362, - label = "C5H4 + C9H11 <=> C9H12 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.46e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.965, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCs2 -""", -) - -entry( - index = 1363, - label = "C5H4 + C2H3 <=> C2H4 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0204, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_pri_rad -""", -) - -entry( - index = 1364, - label = "C5H4 + C3H5-2 <=> C3H6-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00946, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeC -""", -) - -entry( - index = 1365, - label = "C5H4 + C4H5-3 <=> C4H6-4 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00942, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Cd -""", -) - -entry( - index = 1366, - label = "C5H4 + C6H5 <=> C6H6 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.026, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cb_rad -""", -) - -entry( - index = 1367, - label = "C4H3 + C5H4 <=> C4H4 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00222, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/Ct -""", -) - -entry( - index = 1368, - label = "C5H4 + CH3S-2 <=> CH3SH_r2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00474, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.4674, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/S -""", -) - -entry( - index = 1369, - label = "C5H4 + C2H5S <=> C2H6S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0109, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CsS -""", -) - -entry( - index = 1370, - label = "C5H4 + C3H7S <=> C3H8S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00518, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/Cs2S -""", -) - -entry( - index = 1371, - label = "C5H4 + C2H3S-2 <=> C2H4S-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00278, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H2/CS -""", -) - -entry( - index = 1372, - label = "C5H4 + C3H5S <=> C3H6S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00356, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSCs -""", -) - -entry( - index = 1373, - label = "C5H4 + C4H7S <=> C4H8S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001344, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.2584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCs2 -""", -) - -entry( - index = 1374, - label = "C5H4 + C2H3S-3 <=> C2H4S-3 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-40.1664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/NonDeS -""", -) - -entry( - index = 1375, - label = "C5H4 + C3H3S <=> C3H4S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0816, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_rad/CS -""", -) - -entry( - index = 1376, - label = "C5H4 + C3H5S-2 <=> C3H6S-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00516, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (86.9435, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CdS -""", -) - -entry( - index = 1377, - label = "C5H4 + C4H7S-2 <=> C4H8S-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000544, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4666, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CdCsS -""", -) - -entry( - index = 1378, - label = "C5H4 + C2H3S2 <=> C2H4S2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.027, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (134.934, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CSS -""", -) - -entry( - index = 1379, - label = "C5H4 + C3H5S2 <=> C3H6S2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0059, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (133.679, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CSCsS -""", -) - -entry( - index = 1380, - label = "C5H4 + C3H3 <=> C3H4-1 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0039, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.0866, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;Cd_Cdd_rad/H -""", -) - -entry( - index = 1381, - label = "C5H4 + C3H3S-2 <=> C3H4S-2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01612, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.4586, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtS -""", -) - -entry( - index = 1382, - label = "C4H5S + C5H4 <=> C4H6S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0052, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.8562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CtCsS -""", -) - -entry( - index = 1383, - label = "C5H4 + C7H7S <=> C7H8S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001234, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.4334, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CbS -""", -) - -entry( - index = 1384, - label = "C5H4 + C8H9S <=> C8H10S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000366, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/CbCsS -""", -) - -entry( - index = 1385, - label = "CHS + C5H4 <=> CH2S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0704, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;CS_pri_rad -""", -) - -entry( - index = 1386, - label = "C5H4 + C2H3S <=> C2H4S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0368, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cs -""", -) - -entry( - index = 1387, - label = "C5H4 + CHS2 <=> CH2S2 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/S -""", -) - -entry( - index = 1388, - label = "C5H4 + C3H3S-3 <=> C3H4S-3 + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0294, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.6976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Cd -""", -) - -entry( - index = 1389, - label = "C5H4 + C3HS <=> C3H2S + C5H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0824, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtCt;CS_rad/Ct -""", -) - -entry( - index = 1390, - label = "H + C6H6-2 <=> H2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.44, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;H_rad -""", -) - -entry( - index = 1391, - label = "C6H6-2 + CH3_r3 <=> CH4b + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.321, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_methyl -""", -) - -entry( - index = 1392, - label = "C6H6-2 + C2H5 <=> C2H6 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000985, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cs -""", -) - -entry( - index = 1393, - label = "C6H6-2 + C3H7 <=> C3H8 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000764, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/NonDeC -""", -) - -entry( - index = 1394, - label = "C6H6-2 + C4H9-4 <=> iC4H10b + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000515, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs3 -""", -) - -entry( - index = 1395, - label = "C6H6-2 + C3H5 <=> C3H6 + C6H5-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00312, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.6005, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cd -""", -) - -entry( - index = 1396, - label = "C6H6-2 + C4H7-4 <=> C4H8-4 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000648, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.7179, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCs -""", -) - -entry( - index = 1397, - label = "C6H6-2 + C5H9-5 <=> C5H10-3 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.76e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCs2 -""", -) - -entry( - index = 1398, - label = "C6H6-2 + C5H7-2 <=> C5H8-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00026, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (110.918, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdCd -""", -) - -entry( - index = 1399, - label = "C6H6-2 + C6H9 <=> C6H10 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.8e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCdCs -""", -) - -entry( - index = 1400, - label = "C6H6-2 + C3H3-2 <=> C3H4 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00491, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.5797, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Ct -""", -) - -entry( - index = 1401, - label = "C6H6-2 + C4H5-5 <=> C4H6 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00108, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.7348, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCs -""", -) - -entry( - index = 1402, - label = "C6H6-2 + C5H7-3 <=> C5H8 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.601, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCs2 -""", -) - -entry( - index = 1403, - label = "C5H3 + C6H6-2 <=> C5H4 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00299, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtCt -""", -) - -entry( - index = 1404, - label = "C6H6-2 + C7H7 <=> C7H8 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.7723, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/Cb -""", -) - -entry( - index = 1405, - label = "C6H6-2 + C8H9 <=> C8H10 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000409, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.8269, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbCs -""", -) - -entry( - index = 1406, - label = "C6H6-2 + C9H11 <=> C9H12 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.35e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCs2 -""", -) - -entry( - index = 1407, - label = "C6H6-2 + C2H3 <=> C2H4 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0113, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_pri_rad -""", -) - -entry( - index = 1408, - label = "C6H6-2 + C3H5-2 <=> C3H6-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeC -""", -) - -entry( - index = 1409, - label = "C6H6-2 + C4H5-3 <=> C4H6-4 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00519, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Cd -""", -) - -entry( - index = 1410, - label = "C6H6-2 + C6H5 <=> C6H6 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cb_rad -""", -) - -entry( - index = 1411, - label = "C6H6-2 + C4H3 <=> C4H4 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00122, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/Ct -""", -) - -entry( - index = 1412, - label = "C6H6-2 + CH3S-2 <=> CH3SH_r2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00252, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/S -""", -) - -entry( - index = 1413, - label = "C6H6-2 + C2H5S <=> C2H6S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00473, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CsS -""", -) - -entry( - index = 1414, - label = "C6H6-2 + C3H7S <=> C3H8S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/Cs2S -""", -) - -entry( - index = 1415, - label = "C6H6-2 + C2H3S-2 <=> C2H4S-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.8361, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H2/CS -""", -) - -entry( - index = 1416, - label = "C6H6-2 + C3H5S <=> C3H6S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSCs -""", -) - -entry( - index = 1417, - label = "C6H6-2 + C4H7S <=> C4H8S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000338, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCs2 -""", -) - -entry( - index = 1418, - label = "C6H6-2 + C2H3S-3 <=> C2H4S-3 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000825, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/NonDeS -""", -) - -entry( - index = 1419, - label = "C6H6-2 + C3H3S <=> C3H4S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.045, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_rad/CS -""", -) - -entry( - index = 1420, - label = "C6H6-2 + C3H5S-2 <=> C3H6S-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.4121, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CdS -""", -) - -entry( - index = 1421, - label = "C6H6-2 + C4H7S-2 <=> C4H8S-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000194, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CdCsS -""", -) - -entry( - index = 1422, - label = "C6H6-2 + C2H3S2 <=> C2H4S2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00985, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (137.403, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CSS -""", -) - -entry( - index = 1423, - label = "C6H6-2 + C3H5S2 <=> C3H6S2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00175, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (136.147, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CSCsS -""", -) - -entry( - index = 1424, - label = "C6H6-2 + C3H3S-2 <=> C3H4S-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00703, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.9271, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CtS -""", -) - -entry( - index = 1425, - label = "C6H6-2 + C3H3 <=> C3H4-1 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00177, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;Cd_Cdd_rad/H -""", -) - -entry( - index = 1426, - label = "C4H5S + C6H6-2 <=> C4H6S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00185, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.3247, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCsS -""", -) - -entry( - index = 1427, - label = "C6H6-2 + C7H7S <=> C7H8S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000538, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/H/CbS -""", -) - -entry( - index = 1428, - label = "C6H6-2 + C8H9S <=> C8H10S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00013, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CbCsS -""", -) - -entry( - index = 1429, - label = "CHS + C6H6-2 <=> CH2S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0388, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;CS_pri_rad -""", -) - -entry( - index = 1430, - label = "C6H6-2 + C2H3S <=> C2H4S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cs -""", -) - -entry( - index = 1431, - label = "C6H6-2 + CHS2 <=> CH2S2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0279, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;CS_rad/S -""", -) - -entry( - index = 1432, - label = "C6H6-2 + C3H3S-3 <=> C3H4S-3 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Cd -""", -) - -entry( - index = 1433, - label = "C3HS + C6H6-2 <=> C3H2S + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0454, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCt;CS_rad/Ct -""", -) - -entry( - index = 1434, - label = "H + C7H8 <=> H2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.2214, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.4096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;H_rad -""", -) - -entry( - index = 1435, - label = "CH3_r3 + C7H8 <=> CH4b + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00525, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_methyl -""", -) - -entry( - index = 1436, - label = "C2H5 + C7H8 <=> C2H6 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000738, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cs -""", -) - -entry( - index = 1437, - label = "C7H8 + C3H7 <=> C3H8 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000855, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/NonDeC -""", -) - -entry( - index = 1438, - label = "C7H8 + C4H9-4 <=> iC4H10b + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000861, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs3 -""", -) - -entry( - index = 1439, - label = "C3H5 + C7H8 <=> C3H6 + C7H7", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00738, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cd -""", -) - -entry( - index = 1440, - label = "C4H7-4 + C7H8 <=> C4H8-4 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002283, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.3624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCs -""", -) - -entry( - index = 1441, - label = "C5H9-5 + C7H8 <=> C5H10-3 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000357, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCs2 -""", -) - -entry( - index = 1442, - label = "C5H7-2 + C7H8 <=> C5H8-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (90.3744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdCd -""", -) - -entry( - index = 1443, - label = "C6H9 + C7H8 <=> C6H10 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0001293, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.4456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCdCs -""", -) - -entry( - index = 1444, - label = "C3H3-2 + C7H8 <=> C3H4 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001881, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Ct -""", -) - -entry( - index = 1445, - label = "C4H5-5 + C7H8 <=> C4H6 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000618, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCs -""", -) - -entry( - index = 1446, - label = "C5H7-3 + C7H8 <=> C5H8 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002331, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCs2 -""", -) - -entry( - index = 1447, - label = "C5H3 + C7H8 <=> C5H4 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000876, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtCt -""", -) - -entry( - index = 1448, - label = "C6H5-2 + C7H8 <=> C6H6-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.54e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCtCs -""", -) - -entry( - index = 1449, - label = "C7H8 + C8H9 <=> C8H10 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbCs -""", -) - -entry( - index = 1450, - label = "C7H8 + C9H11 <=> C9H12 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.08e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCs2 -""", -) - -entry( - index = 1451, - label = "C2H3 + C7H8 <=> C2H4 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00564, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_pri_rad -""", -) - -entry( - index = 1452, - label = "C3H5-2 + C7H8 <=> C3H6-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00321, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeC -""", -) - -entry( - index = 1453, - label = "C4H5-3 + C7H8 <=> C4H6-4 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00261, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.1664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Cd -""", -) - -entry( - index = 1454, - label = "C6H5 + C7H8 <=> C6H6 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0072, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cb_rad -""", -) - -entry( - index = 1455, - label = "C4H3 + C7H8 <=> C4H4 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000612, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/Ct -""", -) - -entry( - index = 1456, - label = "CH3S-2 + C7H8 <=> CH3SH_r2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001659, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/S -""", -) - -entry( - index = 1457, - label = "C2H5S + C7H8 <=> C2H6S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00465, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CsS -""", -) - -entry( - index = 1458, - label = "C3H7S + C7H8 <=> C3H8S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0027, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/Cs2S -""", -) - -entry( - index = 1459, - label = "C2H3S-2 + C7H8 <=> C2H4S-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002649, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/CS -""", -) - -entry( - index = 1460, - label = "C3H5S + C7H8 <=> C3H6S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00411, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.1488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSCs -""", -) - -entry( - index = 1461, - label = "C4H7S + C7H8 <=> C4H8S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001899, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.0064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCs2 -""", -) - -entry( - index = 1462, - label = "C2H3S-3 + C7H8 <=> C2H4S-3 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002082, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/NonDeS -""", -) - -entry( - index = 1463, - label = "C3H3S + C7H8 <=> C3H4S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02259, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.3832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_rad/CS -""", -) - -entry( - index = 1464, - label = "C3H5S-2 + C7H8 <=> C3H6S-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00696, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CdS -""", -) - -entry( - index = 1465, - label = "C4H7S-2 + C7H8 <=> C4H8S-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000894, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CdCsS -""", -) - -entry( - index = 1466, - label = "C2H3S2 + C7H8 <=> C2H4S2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0327, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (97.4872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CSS -""", -) - -entry( - index = 1467, - label = "C3H5S2 + C7H8 <=> C3H6S2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00864, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (98.324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CSCsS -""", -) - -entry( - index = 1468, - label = "C3H3S-2 + C7H8 <=> C3H4S-2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00354, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CtS -""", -) - -entry( - index = 1469, - label = "C4H5S + C7H8 <=> C4H6S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001389, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CtCsS -""", -) - -entry( - index = 1470, - label = "C3H3 + C7H8 <=> C3H4-1 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00417, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;Cd_Cdd_rad/H -""", -) - -entry( - index = 1471, - label = "C7H7S + C7H8 <=> C7H8S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001668, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H/CbS -""", -) - -entry( - index = 1472, - label = "C8H9S + C7H8 <=> C8H10S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000603, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/CbCsS -""", -) - -entry( - index = 1473, - label = "CHS + C7H8 <=> CH2S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01947, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;CS_pri_rad -""", -) - -entry( - index = 1474, - label = "C7H8 + C2H3S <=> C2H4S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cs -""", -) - -entry( - index = 1475, - label = "CHS2 + C7H8 <=> CH2S2 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01836, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;CS_rad/S -""", -) - -entry( - index = 1476, - label = "C3H3S-3 + C7H8 <=> C3H4S-3 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00816, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.3624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Cd -""", -) - -entry( - index = 1477, - label = "C3HS + C7H8 <=> C3H2S + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02283, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;CS_rad/Ct -""", -) - -entry( - index = 1478, - label = "H + C8H10 <=> H2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;H_rad -""", -) - -entry( - index = 1479, - label = "CH3_r3 + C8H10 <=> CH4b + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00516, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_methyl -""", -) - -entry( - index = 1480, - label = "C2H5 + C8H10 <=> C2H6 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000594, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cs -""", -) - -entry( - index = 1481, - label = "C8H10 + C3H7 <=> C3H8 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000562, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/NonDeC -""", -) - -entry( - index = 1482, - label = "C8H10 + C4H9-4 <=> iC4H10b + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00046, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs3 -""", -) - -entry( - index = 1483, - label = "C3H5 + C8H10 <=> C3H6 + C8H9", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00596, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cd -""", -) - -entry( - index = 1484, - label = "C4H7-4 + C8H10 <=> C4H8-4 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001506, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCs -""", -) - -entry( - index = 1485, - label = "C5H9-5 + C8H10 <=> C5H10-3 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001916, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.4632, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCs2 -""", -) - -entry( - index = 1486, - label = "C5H7-2 + C8H10 <=> C5H8-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001908, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.6384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdCd -""", -) - -entry( - index = 1487, - label = "C6H9 + C8H10 <=> C6H10 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.98e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.2912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCdCs -""", -) - -entry( - index = 1488, - label = "C3H3-2 + C8H10 <=> C3H4 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001518, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Ct -""", -) - -entry( - index = 1489, - label = "C4H5-5 + C8H10 <=> C4H6 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCs -""", -) - -entry( - index = 1490, - label = "C5H7-3 + C8H10 <=> C5H8 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001256, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.4008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCs2 -""", -) - -entry( - index = 1491, - label = "C5H3 + C8H10 <=> C5H4 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00058, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.3712, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtCt -""", -) - -entry( - index = 1492, - label = "C6H5-2 + C8H10 <=> C6H6-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.91e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCtCs -""", -) - -entry( - index = 1493, - label = "C7H7 + C8H10 <=> C7H8 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00276, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.5136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/Cb -""", -) - -entry( - index = 1494, - label = "C9H11 + C8H10 <=> C9H12 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCs2 -""", -) - -entry( - index = 1495, - label = "C2H3 + C8H10 <=> C2H4 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_pri_rad -""", -) - -entry( - index = 1496, - label = "C3H5-2 + C8H10 <=> C3H6-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeC -""", -) - -entry( - index = 1497, - label = "C4H5-3 + C8H10 <=> C4H6-4 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00256, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Cd -""", -) - -entry( - index = 1498, - label = "C6H5 + C8H10 <=> C6H6 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cb_rad -""", -) - -entry( - index = 1499, - label = "C4H3 + C8H10 <=> C4H4 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000604, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/Ct -""", -) - -entry( - index = 1500, - label = "CH3S-2 + C8H10 <=> CH3SH_r2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001574, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/S -""", -) - -entry( - index = 1501, - label = "C2H5S + C8H10 <=> C2H6S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0036, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CsS -""", -) - -entry( - index = 1502, - label = "C3H7S + C8H10 <=> C3H8S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/Cs2S -""", -) - -entry( - index = 1503, - label = "C2H3S-2 + C8H10 <=> C2H4S-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001782, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H2/CS -""", -) - -entry( - index = 1504, - label = "C3H5S + C8H10 <=> C3H6S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00226, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSCs -""", -) - -entry( - index = 1505, - label = "C4H7S + C8H10 <=> C4H8S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000852, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCs2 -""", -) - -entry( - index = 1506, - label = "C2H3S-3 + C8H10 <=> C2H4S-3 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0014, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/NonDeS -""", -) - -entry( - index = 1507, - label = "C3H3S + C8H10 <=> C3H4S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0222, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_rad/CS -""", -) - -entry( - index = 1508, - label = "C3H5S-2 + C8H10 <=> C3H6S-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00542, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CdS -""", -) - -entry( - index = 1509, - label = "C4H7S-2 + C8H10 <=> C4H8S-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000568, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.6976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CdCsS -""", -) - -entry( - index = 1510, - label = "C2H3S2 + C8H10 <=> C2H4S2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.9144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CSS -""", -) - -entry( - index = 1511, - label = "C3H5S2 + C8H10 <=> C3H6S2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00458, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.3328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CSCsS -""", -) - -entry( - index = 1512, - label = "C3H3S-2 + C8H10 <=> C3H4S-2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00274, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CtS -""", -) - -entry( - index = 1513, - label = "C4H5S + C8H10 <=> C4H6S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000884, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CtCsS -""", -) - -entry( - index = 1514, - label = "C7H7S + C8H10 <=> C7H8S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001298, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.5136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbS -""", -) - -entry( - index = 1515, - label = "C3H3 + C8H10 <=> C3H4-1 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00336, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;Cd_Cdd_rad/H -""", -) - -entry( - index = 1516, - label = "C8H9S + C8H10 <=> C8H10S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000382, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/CbCsS -""", -) - -entry( - index = 1517, - label = "CHS + C8H10 <=> CH2S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01918, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;CS_pri_rad -""", -) - -entry( - index = 1518, - label = "C8H10 + C2H3S <=> C2H4S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cs -""", -) - -entry( - index = 1519, - label = "CHS2 + C8H10 <=> CH2S2 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01742, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/S -""", -) - -entry( - index = 1520, - label = "C3H3S-3 + C8H10 <=> C3H4S-3 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00804, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Cd -""", -) - -entry( - index = 1521, - label = "C3HS + C8H10 <=> C3H2S + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.8936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;CS_rad/Ct -""", -) - -entry( - index = 1522, - label = "H + C9H12 <=> H2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0948, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;H_rad -""", -) - -entry( - index = 1523, - label = "CH3_r3 + C9H12 <=> CH4b + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_methyl -""", -) - -entry( - index = 1524, - label = "C2H5 + C9H12 <=> C2H6 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000211, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cs -""", -) - -entry( - index = 1525, - label = "C9H12 + C3H7 <=> C3H8 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000163, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/NonDeC -""", -) - -entry( - index = 1526, - label = "C9H12 + C4H9-4 <=> iC4H10b + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000109, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs3 -""", -) - -entry( - index = 1527, - label = "C3H5 + C9H12 <=> C3H6 + C9H11", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cd -""", -) - -entry( - index = 1528, - label = "C4H7-4 + C9H12 <=> C4H8-4 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000439, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCs -""", -) - -entry( - index = 1529, - label = "C5H9-5 + C9H12 <=> C5H10-3 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.56e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCs2 -""", -) - -entry( - index = 1530, - label = "C5H7-2 + C9H12 <=> C5H8-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000559, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdCd -""", -) - -entry( - index = 1531, - label = "C6H9 + C9H12 <=> C6H10 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.67e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCdCs -""", -) - -entry( - index = 1532, - label = "C3H3-2 + C9H12 <=> C3H4 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000542, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Ct -""", -) - -entry( - index = 1533, - label = "C4H5-5 + C9H12 <=> C4H6 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCs -""", -) - -entry( - index = 1534, - label = "C5H7-3 + C9H12 <=> C5H8 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.99e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCs2 -""", -) - -entry( - index = 1535, - label = "C5H3 + C9H12 <=> C5H4 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00017, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtCt -""", -) - -entry( - index = 1536, - label = "C6H5-2 + C9H12 <=> C6H6-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.57e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCtCs -""", -) - -entry( - index = 1537, - label = "C7H7 + C9H12 <=> C7H8 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000985, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/Cb -""", -) - -entry( - index = 1538, - label = "C8H9 + C9H12 <=> C8H10 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000277, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbCs -""", -) - -entry( - index = 1539, - label = "C2H3 + C9H12 <=> C2H4 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_pri_rad -""", -) - -entry( - index = 1540, - label = "C3H5-2 + C9H12 <=> C3H6-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000914, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeC -""", -) - -entry( - index = 1541, - label = "C4H5-3 + C9H12 <=> C4H6-4 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00112, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Cd -""", -) - -entry( - index = 1542, - label = "C6H5 + C9H12 <=> C6H6 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cb_rad -""", -) - -entry( - index = 1543, - label = "C3H3 + C9H12 <=> C3H4-1 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0012, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_Cdd_rad/H -""", -) - -entry( - index = 1544, - label = "CH3S-2 + C9H12 <=> CH3SH_r2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00066, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/S -""", -) - -entry( - index = 1545, - label = "C2H5S + C9H12 <=> C2H6S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00124, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CsS -""", -) - -entry( - index = 1546, - label = "C3H7S + C9H12 <=> C3H8S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000478, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/Cs2S -""", -) - -entry( - index = 1547, - label = "C2H3S-2 + C9H12 <=> C2H4S-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00053, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H2/CS -""", -) - -entry( - index = 1548, - label = "C3H5S + C9H12 <=> C3H6S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000551, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSCs -""", -) - -entry( - index = 1549, - label = "C4H7S + C9H12 <=> C4H8S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000169, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCs2 -""", -) - -entry( - index = 1550, - label = "C2H3S-3 + C9H12 <=> C2H4S-3 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000417, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-35.564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/NonDeS -""", -) - -entry( - index = 1551, - label = "C3H3S + C9H12 <=> C3H4S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.2496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/CS -""", -) - -entry( - index = 1552, - label = "C3H5S-2 + C9H12 <=> C3H6S-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00186, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CdS -""", -) - -entry( - index = 1553, - label = "C4H7S-2 + C9H12 <=> C4H8S-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00016, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CdCsS -""", -) - -entry( - index = 1554, - label = "C2H3S2 + C9H12 <=> C2H4S2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00606, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.969, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CSS -""", -) - -entry( - index = 1555, - label = "C3H5S2 + C9H12 <=> C3H6S2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.7138, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CSCsS -""", -) - -entry( - index = 1556, - label = "C3H3S-2 + C9H12 <=> C3H4S-2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000946, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CtS -""", -) - -entry( - index = 1557, - label = "C4H5S + C9H12 <=> C4H6S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000248, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CtCsS -""", -) - -entry( - index = 1558, - label = "C7H7S + C9H12 <=> C7H8S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000447, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/H/CbS -""", -) - -entry( - index = 1559, - label = "C8H9S + C9H12 <=> C8H10S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000108, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCsS -""", -) - -entry( - index = 1560, - label = "CHS + C9H12 <=> CH2S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00835, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.3504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;CS_pri_rad -""", -) - -entry( - index = 1561, - label = "C4H3 + C9H12 <=> C4H4 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000263, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;Cd_rad/Ct -""", -) - -entry( - index = 1562, - label = "C9H12 + C2H3S <=> C2H4S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00355, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cs -""", -) - -entry( - index = 1563, - label = "CHS2 + C9H12 <=> CH2S2 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00731, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.4008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/S -""", -) - -entry( - index = 1564, - label = "C3H3S-3 + C9H12 <=> C3H4S-3 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.2288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Cd -""", -) - -entry( - index = 1565, - label = "C3HS + C9H12 <=> C3H2S + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00978, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.2912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;CS_rad/Ct -""", -) - -entry( - index = 1566, - label = "H + C2H4 <=> H2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.448, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;H_rad -""", -) - -entry( - index = 1567, - label = "CH3_r3 + C2H4 <=> CH4b + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.03432, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (86.6506, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_methyl -""", -) - -entry( - index = 1568, - label = "C2H4 + C3H7 <=> C3H8 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00832, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/NonDeC -""", -) - -entry( - index = 1569, - label = "C2H4 + C4H9-4 <=> iC4H10b + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01016, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.4757, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/Cs3 -""", -) - -entry( - index = 1570, - label = "C2H4 + C3H5 <=> C3H6 + C2H3", - degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.1856, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.93, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cd -""", -) - -entry( - index = 1571, - label = "C2H4 + C4H7-4 <=> C4H8-4 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.07, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCs -""", -) - -entry( - index = 1572, - label = "C5H9-5 + C2H4 <=> C5H10-3 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01332, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.529, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CdCs2 -""", -) - -entry( - index = 1573, - label = "C5H7-2 + C2H4 <=> C5H8-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.28, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (150.247, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdCd -""", -) - -entry( - index = 1574, - label = "C2H4 + C6H9 <=> C6H10 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01532, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (142.256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CdCdCs -""", -) - -entry( - index = 1575, - label = "C3H3-2 + C2H4 <=> C3H4 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0472, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (118.909, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Ct -""", -) - -entry( - index = 1576, - label = "C4H5-5 + C2H4 <=> C4H6 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01904, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCs -""", -) - -entry( - index = 1577, - label = "C5H7-3 + C2H4 <=> C5H8 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00872, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.931, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CtCs2 -""", -) - -entry( - index = 1578, - label = "C5H3 + C2H4 <=> C5H4 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0852, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (116.315, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtCt -""", -) - -entry( - index = 1579, - label = "C6H5-2 + C2H4 <=> C6H6-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0042, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (120.918, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CtCtCs -""", -) - -entry( - index = 1580, - label = "C2H4 + C7H7 <=> C7H8 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.086, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.102, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H2/Cb -""", -) - -entry( - index = 1581, - label = "C2H4 + C8H9 <=> C8H10 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0444, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.157, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbCs -""", -) - -entry( - index = 1582, - label = "C2H4 + C9H11 <=> C9H12 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.002652, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.763, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CbCs2 -""", -) - -entry( - index = 1583, - label = "C3H5-2 + C2H4 <=> C3H6-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02548, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeC -""", -) - -entry( - index = 1584, - label = "C4H5-3 + C2H4 <=> C4H6-4 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cd_rad/Cd -""", -) - -entry( - index = 1585, - label = "C2H4 + C6H5 <=> C6H6 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0472, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cb_rad -""", -) - -entry( - index = 1586, - label = "C3H3 + C2H4 <=> C3H4-1 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1052, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.8848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cd_Cdd_rad/H -""", -) - -entry( - index = 1587, - label = "CH3S-2 + C2H4 <=> CH3SH_r2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01372, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.2655, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H2/S -""", -) - -entry( - index = 1588, - label = "C2H5S + C2H4 <=> C2H6S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0468, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.383, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CsS -""", -) - -entry( - index = 1589, - label = "C3H7S + C2H4 <=> C3H8S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.03316, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.2995, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/Cs2S -""", -) - -entry( - index = 1590, - label = "C2H4 + C2H3S-2 <=> C2H4S-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.112, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H2/CS -""", -) - -entry( - index = 1591, - label = "C3H5S + C2H4 <=> C3H6S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.2128, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.102, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSCs -""", -) - -entry( - index = 1592, - label = "C2H4 + C4H7S <=> C4H8S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1196, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (135.143, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CSCs2 -""", -) - -entry( - index = 1593, - label = "C2H3S-3 + C2H4 <=> C2H4S-3 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.088, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cd_rad/NonDeS -""", -) - -entry( - index = 1594, - label = "C3H3S + C2H4 <=> C3H4S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.148, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.956, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cd_rad/CS -""", -) - -entry( - index = 1595, - label = "C3H5S-2 + C2H4 <=> C3H6S-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.2216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (128.742, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CdS -""", -) - -entry( - index = 1596, - label = "C4H7S-2 + C2H4 <=> C4H8S-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.03476, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (124.265, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CdCsS -""", -) - -entry( - index = 1597, - label = "C2H3S2 + C2H4 <=> C2H4S2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.744, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (176.732, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CSS -""", -) - -entry( - index = 1598, - label = "C3H5S2 + C2H4 <=> C3H6S2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.564, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (175.477, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CSCsS -""", -) - -entry( - index = 1599, - label = "C3H3S-2 + C2H4 <=> C3H4S-2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1124, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.257, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CtS -""", -) - -entry( - index = 1600, - label = "C4H5S + C2H4 <=> C4H6S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.054, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CtCsS -""", -) - -entry( - index = 1601, - label = "C7H7S + C2H4 <=> C7H8S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0532, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (116.232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/H/CbS -""", -) - -entry( - index = 1602, - label = "C8H9S + C2H4 <=> C8H10S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0234, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.353, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;C_rad/CbCsS -""", -) - -entry( - index = 1603, - label = "CHS + C2H4 <=> CH2S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1276, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.6384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;CS_pri_rad -""", -) - -entry( - index = 1604, - label = "C2H4 + C2H3S <=> C2H4S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0992, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.8016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;CS_rad/Cs -""", -) - -entry( - index = 1605, - label = "C4H3 + C2H4 <=> C4H4 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.004, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.4424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;Cd_rad/Ct -""", -) - -entry( - index = 1606, - label = "CHS2 + C2H4 <=> CH2S2 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.152, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (83.68, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;CS_rad/S -""", -) - -entry( - index = 1607, - label = "C2H4 + C3H3S-3 <=> C3H4S-3 + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0532, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.9352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;CS_rad/Cd -""", -) - -entry( - index = 1608, - label = "C3HS + C2H4 <=> C3H2S + C2H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.9976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_pri;CS_rad/Ct -""", -) - -entry( - index = 1609, - label = "C3H5 + C3H6-2 <=> C3H6 + C3H5-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0406, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (124.474, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cd -""", -) - -entry( - index = 1610, - label = "C4H7-4 + C3H6-2 <=> C4H8-4 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.591, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCs -""", -) - -entry( - index = 1611, - label = "C5H9-5 + C3H6-2 <=> C5H10-3 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00195, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.073, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCs2 -""", -) - -entry( - index = 1612, - label = "C5H7-2 + C3H6-2 <=> C5H8-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0503, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (150.791, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdCd -""", -) - -entry( - index = 1613, - label = "C6H9 + C3H6-2 <=> C6H10 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.01, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCdCs -""", -) - -entry( - index = 1614, - label = "C3H3-2 + C3H6-2 <=> C3H4 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0104, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.453, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Ct -""", -) - -entry( - index = 1615, - label = "C4H5-5 + C3H6-2 <=> C4H6 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0034, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCs -""", -) - -entry( - index = 1616, - label = "C5H7-3 + C3H6-2 <=> C5H8 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (104.474, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCs2 -""", -) - -entry( - index = 1617, - label = "C5H3 + C3H6-2 <=> C5H4 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (97.4872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtCt -""", -) - -entry( - index = 1618, - label = "C6H5-2 + C3H6-2 <=> C6H6-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000613, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (101.253, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCtCs -""", -) - -entry( - index = 1619, - label = "C3H6-2 + C7H7 <=> C7H8 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0189, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.646, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cb -""", -) - -entry( - index = 1620, - label = "C3H6-2 + C8H9 <=> C8H10 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00792, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.7, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbCs -""", -) - -entry( - index = 1621, - label = "C3H6-2 + C9H11 <=> C9H12 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000387, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (104.307, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCs2 -""", -) - -entry( - index = 1622, - label = "C4H5-3 + C3H6-2 <=> C4H6-4 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00455, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Cd -""", -) - -entry( - index = 1623, - label = "C3H6-2 + C6H5 <=> C6H6 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;Cb_rad -""", -) - -entry( - index = 1624, - label = "C4H3 + C3H6-2 <=> C4H4 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/Ct -""", -) - -entry( - index = 1625, - label = "CH3S-2 + C3H6-2 <=> CH3SH_r2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00353, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.8094, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/S -""", -) - -entry( - index = 1626, - label = "C2H5S + C3H6-2 <=> C2H6S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00985, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.9269, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CsS -""", -) - -entry( - index = 1627, - label = "C3H7S + C3H6-2 <=> C3H8S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00569, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.8434, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs2S -""", -) - -entry( - index = 1628, - label = "C3H6-2 + C2H3S-2 <=> C2H4S-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0205, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.6504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/CS -""", -) - -entry( - index = 1629, - label = "C3H5S + C3H6-2 <=> C3H6S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0317, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.947, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSCs -""", -) - -entry( - index = 1630, - label = "C3H6-2 + C4H7S <=> C4H8S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.57, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCs2 -""", -) - -entry( - index = 1631, - label = "C2H3S-3 + C3H6-2 <=> C2H4S-3 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0161, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeS -""", -) - -entry( - index = 1632, - label = "C3H3S + C3H6-2 <=> C3H4S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0394, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.3328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/CS -""", -) - -entry( - index = 1633, - label = "C3H5S-2 + C3H6-2 <=> C3H6S-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0468, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (129.286, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CdS -""", -) - -entry( - index = 1634, - label = "C4H7S-2 + C3H6-2 <=> C4H8S-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00599, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (124.809, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CdCsS -""", -) - -entry( - index = 1635, - label = "C2H3S2 + C3H6-2 <=> C2H4S2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.307, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (177.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CSS -""", -) - -entry( - index = 1636, - label = "C3H5S2 + C3H6-2 <=> C3H6S2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0811, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (176.021, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CSCsS -""", -) - -entry( - index = 1637, - label = "C3H3S-2 + C3H6-2 <=> C3H4S-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.801, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CtS -""", -) - -entry( - index = 1638, - label = "C4H5S + C3H6-2 <=> C4H6S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00931, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.198, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CtCsS -""", -) - -entry( - index = 1639, - label = "C7H7S + C3H6-2 <=> C7H8S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0112, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (116.775, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/CbS -""", -) - -entry( - index = 1640, - label = "C8H9S + C3H6-2 <=> C8H10S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00403, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.897, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/CbCsS -""", -) - -entry( - index = 1641, - label = "CHS + C3H6-2 <=> CH2S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.034, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;CS_pri_rad -""", -) - -entry( - index = 1642, - label = "C3H6-2 + C2H3S <=> C2H4S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cs -""", -) - -entry( - index = 1643, - label = "C3H3 + C3H6-2 <=> C3H4-1 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.4287, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_Cdd_rad/H -""", -) - -entry( - index = 1644, - label = "CHS2 + C3H6-2 <=> CH2S2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0391, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/S -""", -) - -entry( - index = 1645, - label = "C3H3S-3 + C3H6-2 <=> C3H4S-3 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0142, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Cd -""", -) - -entry( - index = 1646, - label = "C3HS + C3H6-2 <=> C3H2S + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0398, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (90.3744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeC;CS_rad/Ct -""", -) - -entry( - index = 1647, - label = "H + C4H6-4 <=> H2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.73, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;H_rad -""", -) - -entry( - index = 1648, - label = "CH3_r3 + C4H6-4 <=> CH4b + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01728, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.1287, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_methyl -""", -) - -entry( - index = 1649, - label = "C4H6-4 + C2H5 <=> C2H6 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00296, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cs -""", -) - -entry( - index = 1650, - label = "C4H6-4 + C3H7 <=> C3H8 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00418, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/NonDeC -""", -) - -entry( - index = 1651, - label = "C4H6-4 + C4H9-4 <=> iC4H10b + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00514, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs3 -""", -) - -entry( - index = 1652, - label = "C4H6-4 + C3H5 <=> C3H6 + C4H5-3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0936, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cd -""", -) - -entry( - index = 1653, - label = "C4H7-4 + C4H6-4 <=> C4H8-4 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0354, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.3952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCs -""", -) - -entry( - index = 1654, - label = "C4H6-4 + C5H9-5 <=> C5H10-3 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00672, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (97.4872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCs2 -""", -) - -entry( - index = 1655, - label = "C5H7-2 + C4H6-4 <=> C5H8-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1412, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (130.122, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdCd -""", -) - -entry( - index = 1656, - label = "C4H6-4 + C6H9 <=> C6H10 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00772, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (131.796, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCdCs -""", -) - -entry( - index = 1657, - label = "C3H3-2 + C4H6-4 <=> C3H4 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.3874, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Ct -""", -) - -entry( - index = 1658, - label = "C4H5-5 + C4H6-4 <=> C4H6 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0096, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCs -""", -) - -entry( - index = 1659, - label = "C5H7-3 + C4H6-4 <=> C5H8 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0044, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCs2 -""", -) - -entry( - index = 1660, - label = "C5H3 + C4H6-4 <=> C5H4 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0428, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.855, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtCt -""", -) - -entry( - index = 1661, - label = "C6H5-2 + C4H6-4 <=> C6H6-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0021, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (110.458, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCtCs -""", -) - -entry( - index = 1662, - label = "C4H6-4 + C7H7 <=> C7H8 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0434, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.0776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/Cb -""", -) - -entry( - index = 1663, - label = "C4H6-4 + C8H9 <=> C8H10 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.8432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbCs -""", -) - -entry( - index = 1664, - label = "C4H6-4 + C9H11 <=> C9H12 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001336, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (81.1696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCs2 -""", -) - -entry( - index = 1665, - label = "C2H3 + C4H6-4 <=> C2H4 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01864, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cd_pri_rad -""", -) - -entry( - index = 1666, - label = "C3H5-2 + C4H6-4 <=> C3H6-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01284, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeC -""", -) - -entry( - index = 1667, - label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cb_rad -""", -) - -entry( - index = 1668, - label = "C4H3 + C4H6-4 <=> C4H4 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00202, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Ct -""", -) - -entry( - index = 1669, - label = "CH3S-2 + C4H6-4 <=> CH3SH_r2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00692, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/S -""", -) - -entry( - index = 1670, - label = "C2H5S + C4H6-4 <=> C2H6S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0236, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CsS -""", -) - -entry( - index = 1671, - label = "C3H7S + C4H6-4 <=> C3H8S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01672, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/Cs2S -""", -) - -entry( - index = 1672, - label = "C4H6-4 + C2H3S-2 <=> C2H4S-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0566, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.508, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H2/CS -""", -) - -entry( - index = 1673, - label = "C4H6-4 + C3H5S <=> C3H6S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1072, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.06, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSCs -""", -) - -entry( - index = 1674, - label = "C4H6-4 + C4H7S <=> C4H8S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0602, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.102, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCs2 -""", -) - -entry( - index = 1675, - label = "C2H3S-3 + C4H6-4 <=> C2H4S-3 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0444, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/NonDeS -""", -) - -entry( - index = 1676, - label = "C3H3S + C4H6-4 <=> C3H4S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0744, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/CS -""", -) - -entry( - index = 1677, - label = "C3H5S-2 + C4H6-4 <=> C3H6S-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.345, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CdS -""", -) - -entry( - index = 1678, - label = "C4H7S-2 + C4H6-4 <=> C4H8S-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01752, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.926, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CdCsS -""", -) - -entry( - index = 1679, - label = "C2H3S2 + C4H6-4 <=> C2H4S2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.88, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (143.093, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CSS -""", -) - -entry( - index = 1680, - label = "C3H5S2 + C4H6-4 <=> C3H6S2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.284, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (148.532, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CSCsS -""", -) - -entry( - index = 1681, - label = "C3H3S-2 + C4H6-4 <=> C3H4S-2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0568, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.9768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CtS -""", -) - -entry( - index = 1682, - label = "C4H5S + C4H6-4 <=> C4H6S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (98.324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CtCsS -""", -) - -entry( - index = 1683, - label = "C7H7S + C4H6-4 <=> C7H8S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0268, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.7216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/H/CbS -""", -) - -entry( - index = 1684, - label = "C8H9S + C4H6-4 <=> C8H10S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01178, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.956, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;C_rad/CbCsS -""", -) - -entry( - index = 1685, - label = "CHS + C4H6-4 <=> CH2S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0642, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;CS_pri_rad -""", -) - -entry( - index = 1686, - label = "C4H6-4 + C2H3S <=> C2H4S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cs -""", -) - -entry( - index = 1687, - label = "CHS2 + C4H6-4 <=> CH2S2 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0766, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/S -""", -) - -entry( - index = 1688, - label = "C3H3 + C4H6-4 <=> C3H4-1 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.053, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.9856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;Cd_Cdd_rad/H -""", -) - -entry( - index = 1689, - label = "C4H6-4 + C3H3S-3 <=> C3H4S-3 + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.027, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.4752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Cd -""", -) - -entry( - index = 1690, - label = "C3HS + C4H6-4 <=> C3H2S + C4H5-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0752, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.5376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Cd;CS_rad/Ct -""", -) - -entry( - index = 1691, - label = "CH3_r3 + C6H6 <=> CH4b + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.063, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.006, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_methyl -""", -) - -entry( - index = 1692, - label = "C6H6 + C3H7 <=> C3H8 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.3497, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/NonDeC -""", -) - -entry( - index = 1693, - label = "C6H6 + C4H9-4 <=> iC4H10b + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01866, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.831, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/Cs3 -""", -) - -entry( - index = 1694, - label = "C3H5 + C6H6 <=> C3H6 + C6H5", - degeneracy = 12.0, - kinetics = Arrhenius( - A = (0.3408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (139.285, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cd -""", -) - -entry( - index = 1695, - label = "C4H7-4 + C6H6 <=> C4H8-4 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.129, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (127.403, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCs -""", -) - -entry( - index = 1696, - label = "C5H9-5 + C6H6 <=> C5H10-3 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.02442, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (122.884, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CdCs2 -""", -) - -entry( - index = 1697, - label = "C5H7-2 + C6H6 <=> C5H8-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.5142, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (165.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CdCd -""", -) - -entry( - index = 1698, - label = "C6H9 + C6H6 <=> C6H10 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.02808, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (150.206, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CdCdCs -""", -) - -entry( - index = 1699, - label = "C3H3-2 + C6H6 <=> C3H4 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.087, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (134.265, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H2/Ct -""", -) - -entry( - index = 1700, - label = "C4H5-5 + C6H6 <=> C4H6 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.03492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (121.42, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCs -""", -) - -entry( - index = 1701, - label = "C5H7-3 + C6H6 <=> C5H8 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01602, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.286, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CtCs2 -""", -) - -entry( - index = 1702, - label = "C5H3 + C6H6 <=> C5H4 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.156, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (124.265, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CtCt -""", -) - -entry( - index = 1703, - label = "C6H5-2 + C6H6 <=> C6H6-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00768, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (128.867, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CtCtCs -""", -) - -entry( - index = 1704, - label = "C7H7 + C6H6 <=> C7H8 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1578, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (128.457, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H2/Cb -""", -) - -entry( - index = 1705, - label = "C8H9 + C6H6 <=> C8H10 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.081, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CbCs -""", -) - -entry( - index = 1706, - label = "C6H6 + C9H11 <=> C9H12 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.004866, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.118, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CbCs2 -""", -) - -entry( - index = 1707, - label = "C2H3 + C6H6 <=> C2H4 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0678, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_pri_rad -""", -) - -entry( - index = 1708, - label = "C3H5-2 + C6H6 <=> C3H6-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0468, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeC -""", -) - -entry( - index = 1709, - label = "C4H5-3 + C6H6 <=> C4H6-4 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.03132, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.6888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_rad/Cd -""", -) - -entry( - index = 1710, - label = "C3H3 + C6H6 <=> C3H4-1 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1926, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.24, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_Cdd_rad/H -""", -) - -entry( - index = 1711, - label = "CH3S-2 + C6H6 <=> CH3SH_r2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.02514, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (109.621, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H2/S -""", -) - -entry( - index = 1712, - label = "C2H5S + C6H6 <=> C2H6S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0858, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (97.7382, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CsS -""", -) - -entry( - index = 1713, - label = "C3H7S + C6H6 <=> C3H8S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0606, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.6548, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/Cs2S -""", -) - -entry( - index = 1714, - label = "C2H3S-2 + C6H6 <=> C2H4S-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2058, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (120.918, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H2/CS -""", -) - -entry( - index = 1715, - label = "C3H5S + C6H6 <=> C3H6S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.3906, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (133.051, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CSCs -""", -) - -entry( - index = 1716, - label = "C4H7S + C6H6 <=> C4H8S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2196, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (143.093, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CSCs2 -""", -) - -entry( - index = 1717, - label = "C2H3S-3 + C6H6 <=> C2H4S-3 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.2584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_rad/NonDeS -""", -) - -entry( - index = 1718, - label = "C3H3S + C6H6 <=> C3H4S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2712, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (97.9056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_rad/CS -""", -) - -entry( - index = 1719, - label = "C3H5S-2 + C6H6 <=> C3H6S-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.4068, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (144.097, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CdS -""", -) - -entry( - index = 1720, - label = "C4H7S-2 + C6H6 <=> C4H8S-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0636, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (139.62, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CdCsS -""", -) - -entry( - index = 1721, - label = "C2H3S2 + C6H6 <=> C2H4S2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.204, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (192.087, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CSS -""", -) - -entry( - index = 1722, - label = "C3H5S2 + C6H6 <=> C3H6S2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.038, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (190.832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CSCsS -""", -) - -entry( - index = 1723, - label = "C3H3S-2 + C6H6 <=> C3H4S-2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2064, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (127.612, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CtS -""", -) - -entry( - index = 1724, - label = "C4H5S + C6H6 <=> C4H6S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.099, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.01, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CtCsS -""", -) - -entry( - index = 1725, - label = "C7H7S + C6H6 <=> C7H8S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0978, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (131.587, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/H/CbS -""", -) - -entry( - index = 1726, - label = "C8H9S + C6H6 <=> C8H10S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0429, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (120.708, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;C_rad/CbCsS -""", -) - -entry( - index = 1727, - label = "CHS + C6H6 <=> CH2S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.234, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.0064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;CS_pri_rad -""", -) - -entry( - index = 1728, - label = "C6H6 + C2H3S <=> C2H4S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1818, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.7512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;CS_rad/Cs -""", -) - -entry( - index = 1729, - label = "CHS2 + C6H6 <=> CH2S2 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2784, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.6296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;CS_rad/S -""", -) - -entry( - index = 1730, - label = "C3H3S-3 + C6H6 <=> C3H4S-3 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0978, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.8848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;CS_rad/Cd -""", -) - -entry( - index = 1731, - label = "C3HS + C6H6 <=> C3H2S + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.2742, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.947, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;CS_rad/Ct -""", -) - -entry( - index = 1732, - label = "C4H3 + C6H6 <=> C4H4 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00738, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cd_rad/Ct -""", -) - -entry( - index = 1733, - label = "H + C3H4-1 <=> H2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (6.52, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;H_rad -""", -) - -entry( - index = 1734, - label = "C4H4 + CH3_r3 <=> CH4b + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00698, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.6215, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_methyl -""", -) - -entry( - index = 1735, - label = "C4H4 + C2H5 <=> C2H6 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0012, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.9274, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cs -""", -) - -entry( - index = 1736, - label = "C4H4 + C3H7 <=> C3H8 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00169, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.9653, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/NonDeC -""", -) - -entry( - index = 1737, - label = "C4H4 + C4H9-4 <=> iC4H10b + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.4466, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs3 -""", -) - -entry( - index = 1738, - label = "C4H4 + C3H5 <=> C3H6 + C4H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (116.901, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cd -""", -) - -entry( - index = 1739, - label = "C4H4 + C4H7-4 <=> C4H8-4 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0143, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.018, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCs -""", -) - -entry( - index = 1740, - label = "C4H4 + C5H9-5 <=> C5H10-3 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00271, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.5, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCs2 -""", -) - -entry( - index = 1741, - label = "C4H4 + C5H7-2 <=> C5H8-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.057, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (143.218, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdCd -""", -) - -entry( - index = 1742, - label = "C4H4 + C6H9 <=> C6H10 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00312, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (122.173, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCdCs -""", -) - -entry( - index = 1743, - label = "C3H3-2 + C4H4 <=> C3H4 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00965, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.88, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Ct -""", -) - -entry( - index = 1744, - label = "C4H4 + C4H5-5 <=> C4H6 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00388, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.0353, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCs -""", -) - -entry( - index = 1745, - label = "C4H4 + C5H7-3 <=> C5H8 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00178, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.9014, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCs2 -""", -) - -entry( - index = 1746, - label = "C5H3 + C4H4 <=> C5H4 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0173, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtCt -""", -) - -entry( - index = 1747, - label = "C6H5-2 + C4H4 <=> C6H6-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000851, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.834, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCtCs -""", -) - -entry( - index = 1748, - label = "C4H4 + C7H7 <=> C7H8 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0175, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.073, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/Cb -""", -) - -entry( - index = 1749, - label = "C4H4 + C8H9 <=> C8H10 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00901, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.1274, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbCs -""", -) - -entry( - index = 1750, - label = "C4H4 + C9H11 <=> C9H12 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00054, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.7341, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCs2 -""", -) - -entry( - index = 1751, - label = "C4H4 + C2H3 <=> C2H4 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00753, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cd_pri_rad -""", -) - -entry( - index = 1752, - label = "C4H4 + C3H5-2 <=> C3H6-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00519, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeC -""", -) - -entry( - index = 1753, - label = "C4H4 + C4H5-3 <=> C4H6-4 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00347, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Cd -""", -) - -entry( - index = 1754, - label = "C4H4 + C6H5 <=> C6H6 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00958, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cb_rad -""", -) - -entry( - index = 1755, - label = "C4H4 + C3H3 <=> C3H4-1 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0214, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (85.8557, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cd_Cdd_rad/H -""", -) - -entry( - index = 1756, - label = "CH3_r3 + C3H4-1 <=> CH4b + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1548, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_methyl -""", -) - -entry( - index = 1757, - label = "C4H4 + CH3S-2 <=> CH3SH_r2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00279, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.2364, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/S -""", -) - -entry( - index = 1758, - label = "C3H4-1 + C2H5 <=> C2H6 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cs -""", -) - -entry( - index = 1759, - label = "C4H4 + C2H5S <=> C2H6S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00955, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.3538, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CsS -""", -) - -entry( - index = 1760, - label = "C3H4-1 + C3H7 <=> C3H8 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/NonDeC -""", -) - -entry( - index = 1761, - label = "C4H4 + C3H7S <=> C3H8S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00675, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.2704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/Cs2S -""", -) - -entry( - index = 1762, - label = "C3H4-1 + C4H9-4 <=> iC4H10b + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0254, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs3 -""", -) - -entry( - index = 1763, - label = "C4H4 + C2H3S-2 <=> C2H4S-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.8848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H2/CS -""", -) - -entry( - index = 1764, - label = "C3H4-1 + C3H5 <=> C3H6 + C3H3", - degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.2176, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cd -""", -) - -entry( - index = 1765, - label = "C4H4 + C3H5S <=> C3H6S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0433, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.018, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSCs -""", -) - -entry( - index = 1766, - label = "C3H4-1 + C4H7-4 <=> C4H8-4 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0676, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCs -""", -) - -entry( - index = 1767, - label = "C4H4 + C4H7S <=> C4H8S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0243, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.478, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCs2 -""", -) - -entry( - index = 1768, - label = "C3H4-1 + C5H9-5 <=> C5H10-3 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01052, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCs2 -""", -) - -entry( - index = 1769, - label = "C4H4 + C2H3S-3 <=> C2H4S-3 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0179, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/NonDeS -""", -) - -entry( - index = 1770, - label = "C3H4-1 + C5H7-2 <=> C5H8-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0852, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (86.1904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdCd -""", -) - -entry( - index = 1771, - label = "C4H4 + C3H3S <=> C3H4S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0301, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.8728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/CS -""", -) - -entry( - index = 1772, - label = "C3H4-1 + C6H9 <=> C6H10 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.003812, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (83.68, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCdCs -""", -) - -entry( - index = 1773, - label = "C4H4 + C3H5S-2 <=> C3H6S-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0452, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (121.713, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CdS -""", -) - -entry( - index = 1774, - label = "C3H3-2 + C3H4-1 <=> C3H4 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Ct -""", -) - -entry( - index = 1775, - label = "C4H4 + C4H7S-2 <=> C4H8S-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.236, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CdCsS -""", -) - -entry( - index = 1776, - label = "C4H5-5 + C3H4-1 <=> C4H6 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCs -""", -) - -entry( - index = 1777, - label = "C4H4 + C2H3S2 <=> C2H4S2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.355, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (169.703, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CSS -""", -) - -entry( - index = 1778, - label = "C5H7-3 + C3H4-1 <=> C5H8 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00688, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCs2 -""", -) - -entry( - index = 1779, - label = "C4H4 + C3H5S2 <=> C3H6S2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.115, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (168.448, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CSCsS -""", -) - -entry( - index = 1780, - label = "C5H3 + C3H4-1 <=> C5H4 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02584, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtCt -""", -) - -entry( - index = 1781, - label = "C4H4 + C3H3S-2 <=> C3H4S-2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.228, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CtS -""", -) - -entry( - index = 1782, - label = "C6H5-2 + C3H4-1 <=> C6H6-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00104, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.9232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCtCs -""", -) - -entry( - index = 1783, - label = "C4H5S + C4H4 <=> C4H6S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.011, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.625, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CtCsS -""", -) - -entry( - index = 1784, - label = "C3H4-1 + C7H7 <=> C7H8 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1008, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/Cb -""", -) - -entry( - index = 1785, - label = "C4H4 + C7H7S <=> C7H8S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0108, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (109.202, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/H/CbS -""", -) - -entry( - index = 1786, - label = "C3H4-1 + C8H9 <=> C8H10 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0424, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbCs -""", -) - -entry( - index = 1787, - label = "C4H4 + C8H9S <=> C8H10S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00476, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (98.324, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;C_rad/CbCsS -""", -) - -entry( - index = 1788, - label = "C3H4-1 + C9H11 <=> C9H12 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.002088, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.3504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCs2 -""", -) - -entry( - index = 1789, - label = "CHS + C4H4 <=> CH2S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0259, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;CS_pri_rad -""", -) - -entry( - index = 1790, - label = "C2H3 + C3H4-1 <=> C2H4 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1668, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_pri_rad -""", -) - -entry( - index = 1791, - label = "C4H4 + C2H3S <=> C2H4S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cs -""", -) - -entry( - index = 1792, - label = "C3H4-1 + C3H5-2 <=> C3H6-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0944, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeC -""", -) - -entry( - index = 1793, - label = "CHS2 + C4H4 <=> CH2S2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0309, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/S -""", -) - -entry( - index = 1794, - label = "C4H5-3 + C3H4-1 <=> C4H6-4 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0772, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.4008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Cd -""", -) - -entry( - index = 1795, - label = "C4H4 + C3H3S-3 <=> C3H4S-3 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0109, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Cd -""", -) - -entry( - index = 1796, - label = "C3H4-1 + C6H5 <=> C6H6 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.2124, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cb_rad -""", -) - -entry( - index = 1797, - label = "C4H4 + C3HS <=> C3H2S + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0304, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.9144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;CS_rad/Ct -""", -) - -entry( - index = 1798, - label = "H + CH3SH_r2 <=> H2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.1668, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;H_rad -""", -) - -entry( - index = 1799, - label = "C4H3 + C3H4-1 <=> C4H4 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01808, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/Ct -""", -) - -entry( - index = 1800, - label = "CH3SH_r2 + CH3_r3 <=> CH4b + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00396, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_methyl -""", -) - -entry( - index = 1801, - label = "CH3S-2 + C3H4-1 <=> CH3SH_r2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0488, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/S -""", -) - -entry( - index = 1802, - label = "CH3SH_r2 + C2H5 <=> C2H6 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000654, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cs -""", -) - -entry( - index = 1803, - label = "C2H5S + C3H4-1 <=> C2H6S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1372, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CsS -""", -) - -entry( - index = 1804, - label = "CH3SH_r2 + C3H7 <=> C3H8 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000888, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/NonDeC -""", -) - -entry( - index = 1805, - label = "C3H7S + C3H4-1 <=> C3H8S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0796, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/Cs2S -""", -) - -entry( - index = 1806, - label = "CH3SH_r2 + C4H9-4 <=> iC4H10b + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/Cs3 -""", -) - -entry( - index = 1807, - label = "C3H4-1 + C2H3S-2 <=> C2H4S-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.078, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H2/CS -""", -) - -entry( - index = 1808, - label = "CH3SH_r2 + C3H5 <=> C3H6 + CH3S-2", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.01692, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.6888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cd -""", -) - -entry( - index = 1809, - label = "C3H4-1 + C3H5S <=> C3H6S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.3832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSCs -""", -) - -entry( - index = 1810, - label = "CH3SH_r2 + C4H7-4 <=> C4H8-4 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00618, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.8728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCs -""", -) - -entry( - index = 1811, - label = "C3H4-1 + C4H7S <=> C4H8S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.056, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.8224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCs2 -""", -) - -entry( - index = 1812, - label = "CH3SH_r2 + C5H9-5 <=> C5H10-3 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001128, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CdCs2 -""", -) - -entry( - index = 1813, - label = "C2H3S-3 + C3H4-1 <=> C2H4S-3 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0616, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/NonDeS -""", -) - -entry( - index = 1814, - label = "CH3SH_r2 + C5H7-2 <=> C5H8-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.02019, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.8136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdCd -""", -) - -entry( - index = 1815, - label = "C3H3S + C3H4-1 <=> C3H4S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.668, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_rad/CS -""", -) - -entry( - index = 1816, - label = "CH3SH_r2 + C6H9 <=> C6H10 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001065, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.9768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CdCdCs -""", -) - -entry( - index = 1817, - label = "C3H5S-2 + C3H4-1 <=> C3H6S-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.2056, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CdS -""", -) - -entry( - index = 1818, - label = "C3H3-2 + CH3SH_r2 <=> C3H4 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00432, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Ct -""", -) - -entry( - index = 1819, - label = "C4H7S-2 + C3H4-1 <=> C4H8S-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0264, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CdCsS -""", -) - -entry( - index = 1820, - label = "C4H5-5 + CH3SH_r2 <=> C4H6 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001674, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCs -""", -) - -entry( - index = 1821, - label = "C2H3S2 + C3H4-1 <=> C2H4S2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.964, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.3032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CSS -""", -) - -entry( - index = 1822, - label = "C5H7-3 + CH3SH_r2 <=> C5H8 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000741, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CtCs2 -""", -) - -entry( - index = 1823, - label = "C3H5S2 + C3H4-1 <=> C3H6S2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.2556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.5584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CSCsS -""", -) - -entry( - index = 1824, - label = "C5H3 + CH3SH_r2 <=> C5H4 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00612, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.9648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtCt -""", -) - -entry( - index = 1825, - label = "C3H3S-2 + C3H4-1 <=> C3H4S-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1044, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CtS -""", -) - -entry( - index = 1826, - label = "C6H5-2 + CH3SH_r2 <=> C6H6-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002907, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CtCtCs -""", -) - -entry( - index = 1827, - label = "C4H5S + C3H4-1 <=> C4H6S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0412, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CtCsS -""", -) - -entry( - index = 1828, - label = "CH3SH_r2 + C7H7 <=> C7H8 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00786, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H2/Cb -""", -) - -entry( - index = 1829, - label = "C7H7S + C3H4-1 <=> C7H8S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/H/CbS -""", -) - -entry( - index = 1830, - label = "CH3SH_r2 + C8H9 <=> C8H10 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0039, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbCs -""", -) - -entry( - index = 1831, - label = "C8H9S + C3H4-1 <=> C8H10S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01776, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.4424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;C_rad/CbCsS -""", -) - -entry( - index = 1832, - label = "CH3SH_r2 + C9H11 <=> C9H12 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002244, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CbCs2 -""", -) - -entry( - index = 1833, - label = "CHS + C3H4-1 <=> CH2S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.576, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;CS_pri_rad -""", -) - -entry( - index = 1834, - label = "C2H3 + CH3SH_r2 <=> C2H4 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_pri_rad -""", -) - -entry( - index = 1835, - label = "C3H4-1 + C2H3S <=> C2H4S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.3672, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.8608, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cs -""", -) - -entry( - index = 1836, - label = "CH3SH_r2 + C3H5-2 <=> C3H6-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002832, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeC -""", -) - -entry( - index = 1837, - label = "CHS2 + C3H4-1 <=> CH2S2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.544, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/S -""", -) - -entry( - index = 1838, - label = "CH3SH_r2 + C4H5-3 <=> C4H6-4 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.4008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_rad/Cd -""", -) - -entry( - index = 1839, - label = "C3H4-1 + C3H3S-3 <=> C3H4S-3 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.2412, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Cd -""", -) - -entry( - index = 1840, - label = "CH3SH_r2 + C6H5 <=> C6H6 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00543, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cb_rad -""", -) - -entry( - index = 1841, - label = "C3HS + C3H4-1 <=> C3H2S + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.676, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd_Cdd/H2;CS_rad/Ct -""", -) - -entry( - index = 1842, - label = "C3H3 + CH3SH_r2 <=> C3H4-1 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00957, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_Cdd_rad/H -""", -) - -entry( - index = 1843, - label = "H + C4H4 <=> H2 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.295, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.1586, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/Ct;H_rad -""", -) - -entry( - index = 1844, - label = "C2H5S + CH3SH_r2 <=> C2H6S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001371, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CsS -""", -) - -entry( - index = 1845, - label = "C3H7S + CH3SH_r2 <=> C3H8S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000933, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/Cs2S -""", -) - -entry( - index = 1846, - label = "CH3SH_r2 + C2H3S-2 <=> C2H4S-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00309, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.7304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H2/CS -""", -) - -entry( - index = 1847, - label = "CH3SH_r2 + C3H5S <=> C3H6S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00564, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.9352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSCs -""", -) - -entry( - index = 1848, - label = "CH3SH_r2 + C4H7S <=> C4H8S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00306, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CSCs2 -""", -) - -entry( - index = 1849, - label = "C2H3S-3 + CH3SH_r2 <=> C2H4S-3 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002421, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_rad/NonDeS -""", -) - -entry( - index = 1850, - label = "CH3SH_r2 + C3H3S <=> C3H4S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01704, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_rad/CS -""", -) - -entry( - index = 1851, - label = "C3H5S-2 + CH3SH_r2 <=> C3H6S-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00531, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.9648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CdS -""", -) - -entry( - index = 1852, - label = "C4H7S-2 + CH3SH_r2 <=> C4H8S-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000804, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CdCsS -""", -) - -entry( - index = 1853, - label = "C2H3S2 + CH3SH_r2 <=> C2H4S2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.11, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CSS -""", -) - -entry( - index = 1854, - label = "C3H5S2 + CH3SH_r2 <=> C3H6S2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00393, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (110.039, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CSCsS -""", -) - -entry( - index = 1855, - label = "C3H3S-2 + CH3SH_r2 <=> C3H4S-2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002697, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CtS -""", -) - -entry( - index = 1856, - label = "C4H5S + CH3SH_r2 <=> C4H6S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001248, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CtCsS -""", -) - -entry( - index = 1857, - label = "C7H7S + CH3SH_r2 <=> C7H8S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001275, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/H/CbS -""", -) - -entry( - index = 1858, - label = "C8H9S + CH3SH_r2 <=> C8H10S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00054, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;C_rad/CbCsS -""", -) - -entry( - index = 1859, - label = "CHS + CH3SH_r2 <=> CH2S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01467, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;CS_pri_rad -""", -) - -entry( - index = 1860, - label = "CH3SH_r2 + C2H3S <=> C2H4S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01101, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;CS_rad/Cs -""", -) - -entry( - index = 1861, - label = "CHS2 + CH3SH_r2 <=> CH2S2 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00459, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;CS_rad/S -""", -) - -entry( - index = 1862, - label = "CH3SH_r2 + C3H3S-3 <=> C3H4S-3 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00615, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;CS_rad/Cd -""", -) - -entry( - index = 1863, - label = "C3HS + CH3SH_r2 <=> C3H2S + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01722, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.0776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;CS_rad/Ct -""", -) - -entry( - index = 1864, - label = "H + C2H6S <=> H2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.262, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;H_rad -""", -) - -entry( - index = 1865, - label = "C2H6S + CH3_r3 <=> CH4b + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00618, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_methyl -""", -) - -entry( - index = 1866, - label = "C2H6S + C2H5 <=> C2H6 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000836, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cs -""", -) - -entry( - index = 1867, - label = "C2H6S + C3H7 <=> C3H8 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000928, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/NonDeC -""", -) - -entry( - index = 1868, - label = "C2H6S + C4H9-4 <=> iC4H10b + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000896, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs3 -""", -) - -entry( - index = 1869, - label = "C2H6S + C3H5 <=> C3H6 + C2H5S", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02176, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cd -""", -) - -entry( - index = 1870, - label = "C2H6S + C4H7-4 <=> C4H8-4 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00646, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCs -""", -) - -entry( - index = 1871, - label = "C2H6S + C5H9-5 <=> C5H10-3 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000966, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCs2 -""", -) - -entry( - index = 1872, - label = "C2H6S + C5H7-2 <=> C5H8-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.7512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdCd -""", -) - -entry( - index = 1873, - label = "C2H6S + C6H9 <=> C6H10 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000916, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.6592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCdCs -""", -) - -entry( - index = 1874, - label = "C3H3-2 + C2H6S <=> C3H4 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00554, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Ct -""", -) - -entry( - index = 1875, - label = "C4H5-5 + C2H6S <=> C4H6 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001754, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCs -""", -) - -entry( - index = 1876, - label = "C5H7-3 + C2H6S <=> C5H8 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000634, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCs2 -""", -) - -entry( - index = 1877, - label = "C5H3 + C2H6S <=> C5H4 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00646, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtCt -""", -) - -entry( - index = 1878, - label = "C6H5-2 + C2H6S <=> C6H6-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00025, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCtCs -""", -) - -entry( - index = 1879, - label = "C2H6S + C7H7 <=> C7H8 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01008, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/Cb -""", -) - -entry( - index = 1880, - label = "C2H6S + C8H9 <=> C8H10 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbCs -""", -) - -entry( - index = 1881, - label = "C2H6S + C9H11 <=> C9H12 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001922, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCs2 -""", -) - -entry( - index = 1882, - label = "C2H3 + C2H6S <=> C2H4 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00666, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_pri_rad -""", -) - -entry( - index = 1883, - label = "C2H6S + C3H5-2 <=> C3H6-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00362, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeC -""", -) - -entry( - index = 1884, - label = "C2H6S + C4H5-3 <=> C4H6-4 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Cd -""", -) - -entry( - index = 1885, - label = "C2H6S + C6H5 <=> C6H6 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00848, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cb_rad -""", -) - -entry( - index = 1886, - label = "C3H3 + C2H6S <=> C3H4-1 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_Cdd_rad/H -""", -) - -entry( - index = 1887, - label = "CH3S-2 + C2H6S <=> CH3SH_r2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000626, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/S -""", -) - -entry( - index = 1888, - label = "C3H7S + C2H6S <=> C3H8S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00094, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/Cs2S -""", -) - -entry( - index = 1889, - label = "C2H6S + C2H3S-2 <=> C2H4S-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H2/CS -""", -) - -entry( - index = 1890, - label = "C2H6S + C3H5S <=> C3H6S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSCs -""", -) - -entry( - index = 1891, - label = "C2H6S + C4H7S <=> C4H8S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.404, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCs2 -""", -) - -entry( - index = 1892, - label = "C2H3S-3 + C2H6S <=> C2H4S-3 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0026, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/NonDeS -""", -) - -entry( - index = 1893, - label = "C2H6S + C3H3S <=> C3H4S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0266, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/CS -""", -) - -entry( - index = 1894, - label = "C3H5S-2 + C2H6S <=> C3H6S-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00658, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CdS -""", -) - -entry( - index = 1895, - label = "C4H7S-2 + C2H6S <=> C4H8S-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000812, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CdCsS -""", -) - -entry( - index = 1896, - label = "C2H3S2 + C2H6S <=> C2H4S2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.013, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.3492, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CSS -""", -) - -entry( - index = 1897, - label = "C3H5S2 + C2H6S <=> C3H6S2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00332, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.3032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CSCsS -""", -) - -entry( - index = 1898, - label = "C3H3S-2 + C2H6S <=> C3H4S-2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00334, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CtS -""", -) - -entry( - index = 1899, - label = "C4H5S + C2H6S <=> C4H6S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00126, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CtCsS -""", -) - -entry( - index = 1900, - label = "C7H7S + C2H6S <=> C7H8S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001576, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CbS -""", -) - -entry( - index = 1901, - label = "C8H9S + C2H6S <=> C8H10S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000546, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;C_rad/CbCsS -""", -) - -entry( - index = 1902, - label = "CHS + C2H6S <=> CH2S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.023, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.4424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;CS_pri_rad -""", -) - -entry( - index = 1903, - label = "C2H6S + C2H3S <=> C2H4S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01406, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cs -""", -) - -entry( - index = 1904, - label = "CHS2 + C2H6S <=> CH2S2 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00694, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;CS_rad/S -""", -) - -entry( - index = 1905, - label = "C2H6S + C3H3S-3 <=> C3H4S-3 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00962, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Cd -""", -) - -entry( - index = 1906, - label = "C3HS + C2H6S <=> C3H2S + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.027, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.8016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;CS_rad/Ct -""", -) - -entry( - index = 1907, - label = "H + C3H8S <=> H2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0699, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;H_rad -""", -) - -entry( - index = 1908, - label = "C3H8S + CH3_r3 <=> CH4b + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.3511, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_methyl -""", -) - -entry( - index = 1909, - label = "C3H8S + C2H5 <=> C2H6 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cs -""", -) - -entry( - index = 1910, - label = "C4H3 + CH3SH_r2 <=> C4H4 + CH3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000462, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/S;Cd_rad/Ct -""", -) - -entry( - index = 1911, - label = "C3H8S + C3H7 <=> C3H8 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/NonDeC -""", -) - -entry( - index = 1912, - label = "C3H8S + C4H9-4 <=> iC4H10b + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000131, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs3 -""", -) - -entry( - index = 1913, - label = "C3H8S + C3H5 <=> C3H6 + C3H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00478, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.6306, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cd -""", -) - -entry( - index = 1914, - label = "C3H8S + C4H7-4 <=> C4H8-4 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00116, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCs -""", -) - -entry( - index = 1915, - label = "C3H8S + C5H9-5 <=> C5H10-3 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000142, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.3504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCs2 -""", -) - -entry( - index = 1916, - label = "C3H8S + C5H7-2 <=> C5H8-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00383, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.9479, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdCd -""", -) - -entry( - index = 1917, - label = "C3H8S + C6H9 <=> C6H10 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000135, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCdCs -""", -) - -entry( - index = 1918, - label = "C3H3-2 + C3H8S <=> C3H4 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00122, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.6098, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Ct -""", -) - -entry( - index = 1919, - label = "C4H5-5 + C3H8S <=> C4H6 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000315, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.7649, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCs -""", -) - -entry( - index = 1920, - label = "C5H7-3 + C3H8S <=> C5H8 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.28e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.631, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCs2 -""", -) - -entry( - index = 1921, - label = "C5H3 + C3H8S <=> C5H4 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00116, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtCt -""", -) - -entry( - index = 1922, - label = "C6H5-2 + C3H8S <=> C6H6-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.68e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCtCs -""", -) - -entry( - index = 1923, - label = "C3H8S + C7H7 <=> C7H8 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00221, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.8024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/Cb -""", -) - -entry( - index = 1924, - label = "C3H8S + C8H9 <=> C8H10 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000732, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbCs -""", -) - -entry( - index = 1925, - label = "C3H8S + C9H11 <=> C9H12 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.4637, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCs2 -""", -) - -entry( - index = 1926, - label = "C2H3 + C3H8S <=> C2H4 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00179, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_pri_rad -""", -) - -entry( - index = 1927, - label = "C3H8S + C3H5-2 <=> C3H6-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000791, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeC -""", -) - -entry( - index = 1928, - label = "C3H8S + C4H5-3 <=> C4H6-4 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000824, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Cd -""", -) - -entry( - index = 1929, - label = "C3H8S + C6H5 <=> C6H6 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00227, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cb_rad -""", -) - -entry( - index = 1930, - label = "C3H3 + C3H8S <=> C3H4-1 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0027, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_Cdd_rad/H -""", -) - -entry( - index = 1931, - label = "CH3S-2 + C3H8S <=> CH3SH_r2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.966, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/S -""", -) - -entry( - index = 1932, - label = "C2H5S + C3H8S <=> C2H6S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000356, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CsS -""", -) - -entry( - index = 1933, - label = "C3H8S + C2H3S-2 <=> C2H4S-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000603, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H2/CS -""", -) - -entry( - index = 1934, - label = "C3H8S + C3H5S <=> C3H6S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSCs -""", -) - -entry( - index = 1935, - label = "C3H8S + C4H7S <=> C4H8S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000266, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.1784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCs2 -""", -) - -entry( - index = 1936, - label = "C2H3S-3 + C3H8S <=> C2H4S-3 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000474, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/NonDeS -""", -) - -entry( - index = 1937, - label = "C3H8S + C3H3S <=> C3H4S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00713, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/CS -""", -) - -entry( - index = 1938, - label = "C3H5S-2 + C3H8S <=> C3H6S-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00139, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.4422, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CdS -""", -) - -entry( - index = 1939, - label = "C4H7S-2 + C3H8S <=> C4H8S-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00014, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.9653, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CdCsS -""", -) - -entry( - index = 1940, - label = "C2H3S2 + C3H8S <=> C2H4S2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (104.433, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CSS -""", -) - -entry( - index = 1941, - label = "C3H5S2 + C3H8S <=> C3H6S2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000477, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.177, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CSCsS -""", -) - -entry( - index = 1942, - label = "C3H3S-2 + C3H8S <=> C3H4S-2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000707, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.9572, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CtS -""", -) - -entry( - index = 1943, - label = "C4H5S + C3H8S <=> C4H6S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.3548, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CtCsS -""", -) - -entry( - index = 1944, - label = "C7H7S + C3H8S <=> C7H8S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000334, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/H/CbS -""", -) - -entry( - index = 1945, - label = "C8H9S + C3H8S <=> C8H10S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.44e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/CbCsS -""", -) - -entry( - index = 1946, - label = "CHS + C3H8S <=> CH2S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00615, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.1664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;CS_pri_rad -""", -) - -entry( - index = 1947, - label = "C3H8S + C2H3S <=> C2H4S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cs -""", -) - -entry( - index = 1948, - label = "CHS2 + C3H8S <=> CH2S2 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00179, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/S -""", -) - -entry( - index = 1949, - label = "C3H8S + C3H3S-3 <=> C3H4S-3 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00258, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.4632, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Cd -""", -) - -entry( - index = 1950, - label = "C3HS + C3H8S <=> C3H2S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00721, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.5256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;CS_rad/Ct -""", -) - -entry( - index = 1951, - label = "H + C2H4S-2 <=> H2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.417, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;H_rad -""", -) - -entry( - index = 1952, - label = "CH3_r3 + C2H4S-2 <=> CH4b + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0099, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_methyl -""", -) - -entry( - index = 1953, - label = "C2H4S-2 + C2H5 <=> C2H6 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001161, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cs -""", -) - -entry( - index = 1954, - label = "C2H4S-2 + C3H7 <=> C3H8 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001122, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/NonDeC -""", -) - -entry( - index = 1955, - label = "C4H3 + C2H6S <=> C4H4 + C2H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000722, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CsS;Cd_rad/Ct -""", -) - -entry( - index = 1956, - label = "C2H4S-2 + C4H9-4 <=> iC4H10b + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000939, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs3 -""", -) - -entry( - index = 1957, - label = "C3H5 + C2H4S-2 <=> C3H6 + C2H3S-2", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cd -""", -) - -entry( - index = 1958, - label = "C4H7-4 + C2H4S-2 <=> C4H8-4 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002139, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.6384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCs -""", -) - -entry( - index = 1959, - label = "C5H9-5 + C2H4S-2 <=> C5H10-3 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002778, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.7304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCs2 -""", -) - -entry( - index = 1960, - label = "C5H7-2 + C2H4S-2 <=> C5H8-2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001929, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.366, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdCd -""", -) - -entry( - index = 1961, - label = "C6H9 + C2H4S-2 <=> C6H10 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.2e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (110.039, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCdCs -""", -) - -entry( - index = 1962, - label = "C3H3-2 + C2H4S-2 <=> C3H4 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002904, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Ct -""", -) - -entry( - index = 1963, - label = "C4H5-5 + C2H4S-2 <=> C4H6 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000798, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCs -""", -) - -entry( - index = 1964, - label = "C5H7-3 + C2H4S-2 <=> C5H8 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002502, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCs2 -""", -) - -entry( - index = 1965, - label = "C5H3 + C2H4S-2 <=> C5H4 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001104, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtCt -""", -) - -entry( - index = 1966, - label = "C6H5-2 + C2H4S-2 <=> C6H6-2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.72e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (88.7008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCtCs -""", -) - -entry( - index = 1967, - label = "C7H7 + C2H4S-2 <=> C7H8 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00384, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/Cb -""", -) - -entry( - index = 1968, - label = "C2H4S-2 + C8H9 <=> C8H10 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00135, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbCs -""", -) - -entry( - index = 1969, - label = "C2H4S-2 + C9H11 <=> C9H12 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (5.52e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCs2 -""", -) - -entry( - index = 1970, - label = "C2H3 + C2H4S-2 <=> C2H4 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01068, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_pri_rad -""", -) - -entry( - index = 1971, - label = "C3H5-2 + C2H4S-2 <=> C3H6-2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00504, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeC -""", -) - -entry( - index = 1972, - label = "C4H5-3 + C2H4S-2 <=> C4H6-4 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00492, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Cd -""", -) - -entry( - index = 1973, - label = "C6H5 + C2H4S-2 <=> C6H6 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01359, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cb_rad -""", -) - -entry( - index = 1974, - label = "C3H3 + C2H4S-2 <=> C3H4-1 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00468, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.2288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_Cdd_rad/H -""", -) - -entry( - index = 1975, - label = "CH3S-2 + C2H4S-2 <=> CH3SH_r2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000945, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/S -""", -) - -entry( - index = 1976, - label = "C2H5S + C2H4S-2 <=> C2H6S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002208, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CsS -""", -) - -entry( - index = 1977, - label = "C3H7S + C2H4S-2 <=> C3H8S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001068, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/Cs2S -""", -) - -entry( - index = 1978, - label = "C3H5S + C2H4S-2 <=> C3H6S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01095, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.3032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSCs -""", -) - -entry( - index = 1979, - label = "C4H7S + C2H4S-2 <=> C4H8S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0042, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.345, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCs2 -""", -) - -entry( - index = 1980, - label = "C2H3S-3 + C2H4S-2 <=> C2H4S-3 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00663, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_rad/NonDeS -""", -) - -entry( - index = 1981, - label = "C3H3S + C2H4S-2 <=> C3H4S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_rad/CS -""", -) - -entry( - index = 1982, - label = "C3H5S-2 + C2H4S-2 <=> C3H6S-2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002358, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (81.588, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CdS -""", -) - -entry( - index = 1983, - label = "C4H7S-2 + C2H4S-2 <=> C4H8S-2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002526, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (81.588, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CdCsS -""", -) - -entry( - index = 1984, - label = "C2H3S2 + C2H4S-2 <=> C2H4S2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0312, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (121.336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CSS -""", -) - -entry( - index = 1985, - label = "C3H5S2 + C2H4S-2 <=> C3H6S2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00693, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (126.775, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CSCsS -""", -) - -entry( - index = 1986, - label = "C3H3S-2 + C2H4S-2 <=> C3H4S-2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001644, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CtS -""", -) - -entry( - index = 1987, - label = "C4H5S + C2H4S-2 <=> C4H6S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00054, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.5672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CtCsS -""", -) - -entry( - index = 1988, - label = "C7H7S + C2H4S-2 <=> C7H8S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000564, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.9648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/H/CbS -""", -) - -entry( - index = 1989, - label = "C8H9S + C2H4S-2 <=> C8H10S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0001701, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;C_rad/CbCsS -""", -) - -entry( - index = 1990, - label = "CHS + C2H4S-2 <=> CH2S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0369, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;CS_pri_rad -""", -) - -entry( - index = 1991, - label = "C2H4S-2 + C2H3S <=> C2H4S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01956, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cs -""", -) - -entry( - index = 1992, - label = "CHS2 + C2H4S-2 <=> CH2S2 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01044, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.4632, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;CS_rad/S -""", -) - -entry( - index = 1993, - label = "C3H3S-3 + C2H4S-2 <=> C3H4S-3 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.01542, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;CS_rad/Cd -""", -) - -entry( - index = 1994, - label = "C3HS + C2H4S-2 <=> C3H2S + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0432, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;CS_rad/Ct -""", -) - -entry( - index = 1995, - label = "H + C3H6S <=> H2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.396, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;H_rad -""", -) - -entry( - index = 1996, - label = "CH3_r3 + C3H6S <=> CH4b + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00938, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.8236, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_methyl -""", -) - -entry( - index = 1997, - label = "C3H6S + C2H5 <=> C2H6 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0009, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.1294, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cs -""", -) - -entry( - index = 1998, - label = "C3H6S + C3H7 <=> C3H8 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/NonDeC -""", -) - -entry( - index = 1999, - label = "C3H6S + C4H9-4 <=> iC4H10b + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000484, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs3 -""", -) - -entry( - index = 2000, - label = "C4H3 + C3H8S <=> C4H4 + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000193, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2S;Cd_rad/Ct -""", -) - -entry( - index = 2001, - label = "C3H5 + C3H6S <=> C3H6 + C3H5S", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00644, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.103, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cd -""", -) - -entry( - index = 2002, - label = "C4H7-4 + C3H6S <=> C4H8-4 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001358, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.2205, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCs -""", -) - -entry( - index = 2003, - label = "C5H9-5 + C3H6S <=> C5H10-3 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000144, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.7018, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCs2 -""", -) - -entry( - index = 2004, - label = "C5H7-2 + C3H6S <=> C5H8-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.4204, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdCd -""", -) - -entry( - index = 2005, - label = "C6H9 + C3H6S <=> C6H10 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.76e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCdCs -""", -) - -entry( - index = 2006, - label = "C3H3-2 + C3H6S <=> C3H4 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00226, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.0822, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Ct -""", -) - -entry( - index = 2007, - label = "C4H5-5 + C3H6S <=> C4H6 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000506, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2374, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCs -""", -) - -entry( - index = 2008, - label = "C5H7-3 + C3H6S <=> C5H8 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001296, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.1035, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCs2 -""", -) - -entry( - index = 2009, - label = "C5H3 + C3H6S <=> C5H4 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000704, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtCt -""", -) - -entry( - index = 2010, - label = "C6H5-2 + C3H6S <=> C6H6-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.934e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCtCs -""", -) - -entry( - index = 2011, - label = "C7H7 + C3H6S <=> C7H8 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00298, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.2748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/Cb -""", -) - -entry( - index = 2012, - label = "C3H6S + C8H9 <=> C8H10 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000858, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.3295, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbCs -""", -) - -entry( - index = 2013, - label = "C3H6S + C9H11 <=> C9H12 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.86e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.9362, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCs2 -""", -) - -entry( - index = 2014, - label = "C2H3 + C3H6S <=> C2H4 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01012, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_pri_rad -""", -) - -entry( - index = 2015, - label = "C3H5-2 + C3H6S <=> C3H6-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0039, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeC -""", -) - -entry( - index = 2016, - label = "C4H5-3 + C3H6S <=> C4H6-4 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00466, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Cd -""", -) - -entry( - index = 2017, - label = "C3H6S + C6H5 <=> C6H6 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01288, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cb_rad -""", -) - -entry( - index = 2018, - label = "C3H3 + C3H6S <=> C3H4-1 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00364, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.0578, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_Cdd_rad/H -""", -) - -entry( - index = 2019, - label = "CH3S-2 + C3H6S <=> CH3SH_r2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000862, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.4385, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/S -""", -) - -entry( - index = 2020, - label = "C2H5S + C3H6S <=> C2H6S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001646, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.5559, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CsS -""", -) - -entry( - index = 2021, - label = "C3H7S + C3H6S <=> C3H8S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00065, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/Cs2S -""", -) - -entry( - index = 2022, - label = "C2H3S-2 + C3H6S <=> C2H4S-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00546, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H2/CS -""", -) - -entry( - index = 2023, - label = "C4H7S + C3H6S <=> C4H8S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001816, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCs2 -""", -) - -entry( - index = 2024, - label = "C2H3S-3 + C3H6S <=> C2H4S-3 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/NonDeS -""", -) - -entry( - index = 2025, - label = "C3H3S + C3H6S <=> C3H4S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0404, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/CS -""", -) - -entry( - index = 2026, - label = "C3H5S-2 + C3H6S <=> C3H6S-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001766, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.9146, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CdS -""", -) - -entry( - index = 2027, - label = "C4H7S-2 + C3H6S <=> C4H8S-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001546, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.4378, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CdCsS -""", -) - -entry( - index = 2028, - label = "C2H3S2 + C3H6S <=> C2H4S2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01954, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.905, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSS -""", -) - -entry( - index = 2029, - label = "C3H5S2 + C3H6S <=> C3H6S2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00354, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (116.65, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CSCsS -""", -) - -entry( - index = 2030, - label = "C3H3S-2 + C3H6S <=> C3H4S-2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001232, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.4297, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CtS -""", -) - -entry( - index = 2031, - label = "C4H5S + C3H6S <=> C4H6S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.8273, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CtCsS -""", -) - -entry( - index = 2032, - label = "C7H7S + C3H6S <=> C7H8S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000424, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.4045, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CbS -""", -) - -entry( - index = 2033, - label = "C8H9S + C3H6S <=> C8H10S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000104, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.5261, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/CbCsS -""", -) - -entry( - index = 2034, - label = "CHS + C3H6S <=> CH2S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0348, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.4008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;CS_pri_rad -""", -) - -entry( - index = 2035, - label = "C3H6S + C2H3S <=> C2H4S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01514, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cs -""", -) - -entry( - index = 2036, - label = "CHS2 + C3H6S <=> CH2S2 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00954, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/S -""", -) - -entry( - index = 2037, - label = "C3H3S-3 + C3H6S <=> C3H4S-3 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.6976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Cd -""", -) - -entry( - index = 2038, - label = "C3HS + C3H6S <=> C3H2S + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;CS_rad/Ct -""", -) - -entry( - index = 2039, - label = "H + C4H8S <=> H2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.131, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;H_rad -""", -) - -entry( - index = 2040, - label = "CH3_r3 + C4H8S <=> CH4b + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0031, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.861, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_methyl -""", -) - -entry( - index = 2041, - label = "C4H8S + C2H5 <=> C2H6 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cs -""", -) - -entry( - index = 2042, - label = "C4H8S + C3H7 <=> C3H8 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000156, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/NonDeC -""", -) - -entry( - index = 2043, - label = "C4H8S + C4H9-4 <=> iC4H10b + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.72e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs3 -""", -) - -entry( - index = 2044, - label = "C3H5 + C4H8S <=> C3H6 + C4H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001744, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.1405, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cd -""", -) - -entry( - index = 2045, - label = "C4H3 + C2H4S-2 <=> C4H4 + C2H3S-2", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001158, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/CS;Cd_rad/Ct -""", -) - -entry( - index = 2046, - label = "C4H7-4 + C4H8S <=> C4H8-4 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0003, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.2579, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCs -""", -) - -entry( - index = 2047, - label = "C5H9-5 + C4H8S <=> C5H10-3 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.6e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCs2 -""", -) - -entry( - index = 2048, - label = "C5H7-2 + C4H8S <=> C5H8-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.458, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdCd -""", -) - -entry( - index = 2049, - label = "C6H9 + C4H8S <=> C6H10 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.81e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCdCs -""", -) - -entry( - index = 2050, - label = "C3H3-2 + C4H8S <=> C3H4 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000611, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.1197, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Ct -""", -) - -entry( - index = 2051, - label = "C4H5-5 + C4H8S <=> C4H6 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.2748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCs -""", -) - -entry( - index = 2052, - label = "C5H7-3 + C4H8S <=> C5H8 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.34e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.141, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCs2 -""", -) - -entry( - index = 2053, - label = "C5H3 + C4H8S <=> C5H4 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000156, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtCt -""", -) - -entry( - index = 2054, - label = "C6H5-2 + C4H8S <=> C6H6-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.51e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCtCs -""", -) - -entry( - index = 2055, - label = "C7H7 + C4H8S <=> C7H8 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000808, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.3123, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/Cb -""", -) - -entry( - index = 2056, - label = "C4H8S + C8H9 <=> C8H10 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00019, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.3669, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbCs -""", -) - -entry( - index = 2057, - label = "C4H8S + C9H11 <=> C9H12 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.17e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCs2 -""", -) - -entry( - index = 2058, - label = "C2H3 + C4H8S <=> C2H4 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00334, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_pri_rad -""", -) - -entry( - index = 2059, - label = "C3H5-2 + C4H8S <=> C3H6-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00105, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeC -""", -) - -entry( - index = 2060, - label = "C4H5-3 + C4H8S <=> C4H6-4 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00154, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Cd -""", -) - -entry( - index = 2061, - label = "C6H5 + C4H8S <=> C6H6 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00425, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cb_rad -""", -) - -entry( - index = 2062, - label = "C3H3 + C4H8S <=> C3H4-1 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000986, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2063, - label = "CH3S-2 + C4H8S <=> CH3SH_r2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000274, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.4759, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/S -""", -) - -entry( - index = 2064, - label = "C2H5S + C4H8S <=> C2H6S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000428, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CsS -""", -) - -entry( - index = 2065, - label = "C3H7S + C4H8S <=> C3H8S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000138, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/Cs2S -""", -) - -entry( - index = 2066, - label = "C2H3S-2 + C4H8S <=> C2H4S-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00123, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H2/CS -""", -) - -entry( - index = 2067, - label = "C3H5S + C4H8S <=> C3H6S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00107, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSCs -""", -) - -entry( - index = 2068, - label = "C2H3S-3 + C4H8S <=> C2H4S-3 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000969, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/NonDeS -""", -) - -entry( - index = 2069, - label = "C3H3S + C4H8S <=> C3H4S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/CS -""", -) - -entry( - index = 2070, - label = "C3H5S-2 + C4H8S <=> C3H6S-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000461, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.9521, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CdS -""", -) - -entry( - index = 2071, - label = "C4H7S-2 + C4H8S <=> C4H8S-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.3e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.4752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CdCsS -""", -) - -entry( - index = 2072, - label = "C2H3S2 + C4H8S <=> C2H4S2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00425, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (126.943, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CSS -""", -) - -entry( - index = 2073, - label = "C3H5S2 + C4H8S <=> C3H6S2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000627, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.687, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCsS -""", -) - -entry( - index = 2074, - label = "C3H3S-2 + C4H8S <=> C3H4S-2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000321, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.4671, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CtS -""", -) - -entry( - index = 2075, - label = "C4H5S + C4H8S <=> C4H6S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.03e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.8647, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CtCsS -""", -) - -entry( - index = 2076, - label = "C7H7S + C4H8S <=> C7H8S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00011, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.4419, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/H/CbS -""", -) - -entry( - index = 2077, - label = "C8H9S + C4H8S <=> C8H10S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.22e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CbCsS -""", -) - -entry( - index = 2078, - label = "CHS + C4H8S <=> CH2S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0115, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.38, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;CS_pri_rad -""", -) - -entry( - index = 2079, - label = "C4H8S + C2H3S <=> C2H4S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cs -""", -) - -entry( - index = 2080, - label = "CHS2 + C4H8S <=> CH2S2 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00304, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/S -""", -) - -entry( - index = 2081, - label = "C3H3S-3 + C4H8S <=> C3H4S-3 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00482, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.2584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Cd -""", -) - -entry( - index = 2082, - label = "C3HS + C4H8S <=> C3H2S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;CS_rad/Ct -""", -) - -entry( - index = 2083, - label = "H + C2H4S-3 <=> H2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.187, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;H_rad -""", -) - -entry( - index = 2084, - label = "C2H4S-3 + CH3_r3 <=> CH4b + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00444, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.5004, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_methyl -""", -) - -entry( - index = 2085, - label = "C2H4S-3 + C2H5 <=> C2H6 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000521, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.8062, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cs -""", -) - -entry( - index = 2086, - label = "C2H4S-3 + C3H7 <=> C3H8 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000502, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.8442, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/NonDeC -""", -) - -entry( - index = 2087, - label = "C2H4S-3 + C4H9-4 <=> iC4H10b + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000421, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.3254, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs3 -""", -) - -entry( - index = 2088, - label = "C2H4S-3 + C3H5 <=> C3H6 + C2H3S-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00372, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.78, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cd -""", -) - -entry( - index = 2089, - label = "C2H4S-3 + C4H7-4 <=> C4H8-4 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000959, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.8973, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCs -""", -) - -entry( - index = 2090, - label = "C4H3 + C3H6S <=> C4H4 + C3H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001096, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSCs;Cd_rad/Ct -""", -) - -entry( - index = 2091, - label = "C2H4S-3 + C5H9-5 <=> C5H10-3 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000124, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.3786, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCs2 -""", -) - -entry( - index = 2092, - label = "C2H4S-3 + C5H7-2 <=> C5H8-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000864, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (134.097, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdCd -""", -) - -entry( - index = 2093, - label = "C2H4S-3 + C6H9 <=> C6H10 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCdCs -""", -) - -entry( - index = 2094, - label = "C3H3-2 + C2H4S-3 <=> C3H4 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.759, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Ct -""", -) - -entry( - index = 2095, - label = "C4H5-5 + C2H4S-3 <=> C4H6 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000357, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.9142, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCs -""", -) - -entry( - index = 2096, - label = "C5H7-3 + C2H4S-3 <=> C5H8 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.7803, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCs2 -""", -) - -entry( - index = 2097, - label = "C5H3 + C2H4S-3 <=> C5H4 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000495, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.5048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtCt -""", -) - -entry( - index = 2098, - label = "C6H5-2 + C2H4S-3 <=> C6H6-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.66e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCtCs -""", -) - -entry( - index = 2099, - label = "C2H4S-3 + C7H7 <=> C7H8 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00172, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.9516, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/Cb -""", -) - -entry( - index = 2100, - label = "C2H4S-3 + C8H9 <=> C8H10 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000605, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (86.0063, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbCs -""", -) - -entry( - index = 2101, - label = "C2H4S-3 + C9H11 <=> C9H12 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.47e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.613, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCs2 -""", -) - -entry( - index = 2102, - label = "C2H4S-3 + C2H3 <=> C2H4 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00478, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_pri_rad -""", -) - -entry( - index = 2103, - label = "C2H4S-3 + C3H5-2 <=> C3H6-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00225, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeC -""", -) - -entry( - index = 2104, - label = "C2H4S-3 + C4H5-3 <=> C4H6-4 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00221, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Cd -""", -) - -entry( - index = 2105, - label = "C2H4S-3 + C6H5 <=> C6H6 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00609, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cb_rad -""", -) - -entry( - index = 2106, - label = "C3H3 + C2H4S-3 <=> C3H4-1 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0021, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.7346, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2107, - label = "C2H4S-3 + CH3S-2 <=> CH3SH_r2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000423, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (78.1153, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/S -""", -) - -entry( - index = 2108, - label = "C2H4S-3 + C2H5S <=> C2H6S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000989, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.2327, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CsS -""", -) - -entry( - index = 2109, - label = "C3H7S + C2H4S-3 <=> C3H8S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000478, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.1493, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/Cs2S -""", -) - -entry( - index = 2110, - label = "C2H4S-3 + C2H3S-2 <=> C2H4S-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H2/CS -""", -) - -entry( - index = 2111, - label = "C2H4S-3 + C3H5S <=> C3H6S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0049, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSCs -""", -) - -entry( - index = 2112, - label = "C2H4S-3 + C4H7S <=> C4H8S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.5464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCs2 -""", -) - -entry( - index = 2113, - label = "C2H4S-3 + C3H3S <=> C3H4S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0191, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.8016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/CS -""", -) - -entry( - index = 2114, - label = "C3H5S-2 + C2H4S-3 <=> C3H6S-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.591, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CdS -""", -) - -entry( - index = 2115, - label = "C4H7S-2 + C2H4S-3 <=> C4H8S-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000113, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.115, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CdCsS -""", -) - -entry( - index = 2116, - label = "C2H4S-3 + C2H3S2 <=> C2H4S2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (160.582, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CSS -""", -) - -entry( - index = 2117, - label = "C2H4S-3 + C3H5S2 <=> C3H6S2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0031, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (159.327, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CSCsS -""", -) - -entry( - index = 2118, - label = "C3H3S-2 + C2H4S-3 <=> C3H4S-2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.1065, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CtS -""", -) - -entry( - index = 2119, - label = "C4H5S + C2H4S-3 <=> C4H6S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000241, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.5041, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CtCsS -""", -) - -entry( - index = 2120, - label = "C2H4S-3 + C7H7S <=> C7H8S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000253, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.081, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/H/CbS -""", -) - -entry( - index = 2121, - label = "C8H9S + C2H4S-3 <=> C8H10S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.61e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.2029, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;C_rad/CbCsS -""", -) - -entry( - index = 2122, - label = "CHS + C2H4S-3 <=> CH2S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0165, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;CS_pri_rad -""", -) - -entry( - index = 2123, - label = "C2H4S-3 + C2H3S <=> C2H4S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00876, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cs -""", -) - -entry( - index = 2124, - label = "CHS2 + C2H4S-3 <=> CH2S2 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00468, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/S -""", -) - -entry( - index = 2125, - label = "C2H4S-3 + C3H3S-3 <=> C3H4S-3 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00691, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Cd -""", -) - -entry( - index = 2126, - label = "C3HS + C2H4S-3 <=> C3H2S + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0193, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.8432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;CS_rad/Ct -""", -) - -entry( - index = 2127, - label = "H + C3H4S <=> H2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.5, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;H_rad -""", -) - -entry( - index = 2128, - label = "CH3_r3 + C3H4S <=> CH4b + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (88.3661, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_methyl -""", -) - -entry( - index = 2129, - label = "C3H4S + C2H5 <=> C2H6 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00203, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.6719, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cs -""", -) - -entry( - index = 2130, - label = "C3H4S + C3H7 <=> C3H8 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00287, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.7098, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/NonDeC -""", -) - -entry( - index = 2131, - label = "C3H4S + C4H9-4 <=> iC4H10b + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00351, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.1911, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs3 -""", -) - -entry( - index = 2132, - label = "C3H4S + C3H5 <=> C3H6 + C3H3S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0642, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.646, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cd -""", -) - -entry( - index = 2133, - label = "C3H4S + C4H7-4 <=> C4H8-4 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.763, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCs -""", -) - -entry( - index = 2134, - label = "C3H4S + C5H9-5 <=> C5H10-3 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0046, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (109.244, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCs2 -""", -) - -entry( - index = 2135, - label = "C4H3 + C4H8S <=> C4H4 + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000362, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2CS;Cd_rad/Ct -""", -) - -entry( - index = 2136, - label = "C5H7-2 + C3H4S <=> C5H8-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0966, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (151.963, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdCd -""", -) - -entry( - index = 2137, - label = "C6H9 + C3H4S <=> C6H10 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (136.398, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCdCs -""", -) - -entry( - index = 2138, - label = "C3H3-2 + C3H4S <=> C3H4 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0164, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (120.625, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Ct -""", -) - -entry( - index = 2139, - label = "C4H5-5 + C3H4S <=> C4H6 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00657, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.78, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCs -""", -) - -entry( - index = 2140, - label = "C5H7-3 + C3H4S <=> C5H8 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00301, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.646, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCs2 -""", -) - -entry( - index = 2141, - label = "C5H3 + C3H4S <=> C5H4 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0293, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (110.458, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtCt -""", -) - -entry( - index = 2142, - label = "C6H5-2 + C3H4S <=> C6H6-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00144, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.06, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCtCs -""", -) - -entry( - index = 2143, - label = "C3H4S + C7H7 <=> C7H8 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0297, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (114.817, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/Cb -""", -) - -entry( - index = 2144, - label = "C3H4S + C8H9 <=> C8H10 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbCs -""", -) - -entry( - index = 2145, - label = "C3H4S + C9H11 <=> C9H12 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000915, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.479, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCs2 -""", -) - -entry( - index = 2146, - label = "C2H3 + C3H4S <=> C2H4 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0128, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cd_pri_rad -""", -) - -entry( - index = 2147, - label = "C3H5-2 + C3H4S <=> C3H6-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0088, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeC -""", -) - -entry( - index = 2148, - label = "C4H5-3 + C3H4S <=> C4H6-4 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00589, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Cd -""", -) - -entry( - index = 2149, - label = "C3H4S + C6H5 <=> C6H6 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cb_rad -""", -) - -entry( - index = 2150, - label = "C3H3 + C3H4S <=> C3H4-1 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0363, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.6002, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2151, - label = "CH3S-2 + C3H4S <=> CH3SH_r2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00473, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.981, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/S -""", -) - -entry( - index = 2152, - label = "C2H5S + C3H4S <=> C2H6S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CsS -""", -) - -entry( - index = 2153, - label = "C3H7S + C3H4S <=> C3H8S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0114, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.015, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/Cs2S -""", -) - -entry( - index = 2154, - label = "C3H4S + C2H3S-2 <=> C2H4S-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0387, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.11, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H2/CS -""", -) - -entry( - index = 2155, - label = "C3H4S + C3H5S <=> C3H6S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0734, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.244, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSCs -""", -) - -entry( - index = 2156, - label = "C3H4S + C4H7S <=> C4H8S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0413, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (129.286, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCs2 -""", -) - -entry( - index = 2157, - label = "C2H3S-3 + C3H4S <=> C2H4S-3 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0304, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/NonDeS -""", -) - -entry( - index = 2158, - label = "C3H5S-2 + C3H4S <=> C3H6S-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0765, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (130.457, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CdS -""", -) - -entry( - index = 2159, - label = "C4H7S-2 + C3H4S <=> C4H8S-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.012, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.98, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CdCsS -""", -) - -entry( - index = 2160, - label = "C2H3S2 + C3H4S <=> C2H4S2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.602, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (178.448, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CSS -""", -) - -entry( - index = 2161, - label = "C3H5S2 + C3H4S <=> C3H6S2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.195, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (177.192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CSCsS -""", -) - -entry( - index = 2162, - label = "C3H3S-2 + C3H4S <=> C3H4S-2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0388, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.972, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CtS -""", -) - -entry( - index = 2163, - label = "C4H5S + C3H4S <=> C4H6S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0186, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (109.37, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CtCsS -""", -) - -entry( - index = 2164, - label = "C7H7S + C3H4S <=> C7H8S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.947, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/H/CbS -""", -) - -entry( - index = 2165, - label = "C8H9S + C3H4S <=> C8H10S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00807, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (107.069, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;C_rad/CbCsS -""", -) - -entry( - index = 2166, - label = "CHS + C3H4S <=> CH2S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.044, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;CS_pri_rad -""", -) - -entry( - index = 2167, - label = "C3H4S + C2H3S <=> C2H4S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0342, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cs -""", -) - -entry( - index = 2168, - label = "CHS2 + C3H4S <=> CH2S2 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0524, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.8224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;CS_rad/S -""", -) - -entry( - index = 2169, - label = "C3H4S + C3H3S-3 <=> C3H4S-3 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0184, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.0776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Cd -""", -) - -entry( - index = 2170, - label = "C3HS + C3H4S <=> C3H2S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0515, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.14, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;CS_rad/Ct -""", -) - -entry( - index = 2171, - label = "H + C3H6S-2 <=> H2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.41, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;H_rad -""", -) - -entry( - index = 2172, - label = "C3H6S-2 + CH3_r3 <=> CH4b + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0097, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_methyl -""", -) - -entry( - index = 2173, - label = "C3H6S-2 + C2H5 <=> C2H6 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001318, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cs -""", -) - -entry( - index = 2174, - label = "C3H6S-2 + C3H7 <=> C3H8 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00147, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/NonDeC -""", -) - -entry( - index = 2175, - label = "C3H6S-2 + C4H9-4 <=> iC4H10b + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001424, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs3 -""", -) - -entry( - index = 2176, - label = "C3H6S-2 + C3H5 <=> C3H6 + C3H5S-2", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0108, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cd -""", -) - -entry( - index = 2177, - label = "C3H6S-2 + C4H7-4 <=> C4H8-4 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00322, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCs -""", -) - -entry( - index = 2178, - label = "C3H6S-2 + C5H9-5 <=> C5H10-3 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000484, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCs2 -""", -) - -entry( - index = 2179, - label = "C3H6S-2 + C5H7-2 <=> C5H8-2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00334, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdCd -""", -) - -entry( - index = 2180, - label = "C4H3 + C2H4S-3 <=> C4H4 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000518, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/Ct -""", -) - -entry( - index = 2181, - label = "C3H6S-2 + C6H9 <=> C6H10 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001442, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCdCs -""", -) - -entry( - index = 2182, - label = "C3H3-2 + C3H6S-2 <=> C3H4 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00276, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Ct -""", -) - -entry( - index = 2183, - label = "C4H5-5 + C3H6S-2 <=> C4H6 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000874, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCs -""", -) - -entry( - index = 2184, - label = "C5H7-3 + C3H6S-2 <=> C5H8 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000318, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCs2 -""", -) - -entry( - index = 2185, - label = "C5H3 + C3H6S-2 <=> C5H4 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001012, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtCt -""", -) - -entry( - index = 2186, - label = "C6H5-2 + C3H6S-2 <=> C6H6-2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.94e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCtCs -""", -) - -entry( - index = 2187, - label = "C3H6S-2 + C7H7 <=> C7H8 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.005, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/Cb -""", -) - -entry( - index = 2188, - label = "C3H6S-2 + C8H9 <=> C8H10 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00204, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbCs -""", -) - -entry( - index = 2189, - label = "C3H6S-2 + C9H11 <=> C9H12 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.62e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCs2 -""", -) - -entry( - index = 2190, - label = "C2H3 + C3H6S-2 <=> C2H4 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01046, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_pri_rad -""", -) - -entry( - index = 2191, - label = "C3H6S-2 + C3H5-2 <=> C3H6-2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0057, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeC -""", -) - -entry( - index = 2192, - label = "C3H6S-2 + C4H5-3 <=> C4H6-4 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00482, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Cd -""", -) - -entry( - index = 2193, - label = "C3H6S-2 + C6H5 <=> C6H6 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01332, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cb_rad -""", -) - -entry( - index = 2194, - label = "C3H3 + C3H6S-2 <=> C3H4-1 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0061, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2195, - label = "CH3S-2 + C3H6S-2 <=> CH3SH_r2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000808, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/S -""", -) - -entry( - index = 2196, - label = "C2H5S + C3H6S-2 <=> C2H6S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00218, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CsS -""", -) - -entry( - index = 2197, - label = "C3H7S + C3H6S-2 <=> C3H8S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00122, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/Cs2S -""", -) - -entry( - index = 2198, - label = "C3H6S-2 + C2H3S-2 <=> C2H4S-2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001168, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H2/CS -""", -) - -entry( - index = 2199, - label = "C3H6S-2 + C3H5S <=> C3H6S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001752, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSCs -""", -) - -entry( - index = 2200, - label = "C3H6S-2 + C4H7S <=> C4H8S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000778, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCs2 -""", -) - -entry( - index = 2201, - label = "C2H3S-3 + C3H6S-2 <=> C2H4S-3 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000918, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-40.1664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/NonDeS -""", -) - -entry( - index = 2202, - label = "C3H6S-2 + C3H3S <=> C3H4S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0418, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/CS -""", -) - -entry( - index = 2203, - label = "C4H7S-2 + C3H6S-2 <=> C4H8S-2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000332, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CdCsS -""", -) - -entry( - index = 2204, - label = "C2H3S2 + C3H6S-2 <=> C2H4S2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CSS -""", -) - -entry( - index = 2205, - label = "C3H5S2 + C3H6S-2 <=> C3H6S2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CSCsS -""", -) - -entry( - index = 2206, - label = "C3H3S-2 + C3H6S-2 <=> C3H4S-2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00136, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CtS -""", -) - -entry( - index = 2207, - label = "C4H5S + C3H6S-2 <=> C4H6S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000516, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CtCsS -""", -) - -entry( - index = 2208, - label = "C7H7S + C3H6S-2 <=> C7H8S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000642, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CbS -""", -) - -entry( - index = 2209, - label = "C8H9S + C3H6S-2 <=> C8H10S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000224, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;C_rad/CbCsS -""", -) - -entry( - index = 2210, - label = "CHS + C3H6S-2 <=> CH2S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.036, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.2584, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;CS_pri_rad -""", -) - -entry( - index = 2211, - label = "C3H6S-2 + C2H3S <=> C2H4S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0222, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cs -""", -) - -entry( - index = 2212, - label = "CHS2 + C3H6S-2 <=> CH2S2 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00894, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;CS_rad/S -""", -) - -entry( - index = 2213, - label = "C3H6S-2 + C3H3S-3 <=> C3H4S-3 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0151, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Cd -""", -) - -entry( - index = 2214, - label = "C3HS + C3H6S-2 <=> C3H2S + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0422, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;CS_rad/Ct -""", -) - -entry( - index = 2215, - label = "H + C3H6S2 <=> H2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.137, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;H_rad -""", -) - -entry( - index = 2216, - label = "C3H6S2 + CH3_r3 <=> CH4b + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00324, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_methyl -""", -) - -entry( - index = 2217, - label = "C3H6S2 + C2H5 <=> C2H6 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00036, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cs -""", -) - -entry( - index = 2218, - label = "C3H6S2 + C3H7 <=> C3H8 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000328, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/NonDeC -""", -) - -entry( - index = 2219, - label = "C3H6S2 + C4H9-4 <=> iC4H10b + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000259, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs3 -""", -) - -entry( - index = 2220, - label = "C3H6S2 + C3H5 <=> C3H6 + C3H5S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00296, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cd -""", -) - -entry( - index = 2221, - label = "C3H6S2 + C4H7-4 <=> C4H8-4 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000721, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCs -""", -) - -entry( - index = 2222, - label = "C3H6S2 + C5H9-5 <=> C5H10-3 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.84e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCs2 -""", -) - -entry( - index = 2223, - label = "C3H6S2 + C5H7-2 <=> C5H8-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00075, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdCd -""", -) - -entry( - index = 2224, - label = "C3H6S2 + C6H9 <=> C6H10 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.65e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCdCs -""", -) - -entry( - index = 2225, - label = "C4H3 + C3H4S <=> C4H4 + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00138, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/Ct -""", -) - -entry( - index = 2226, - label = "C3H3-2 + C3H6S2 <=> C3H4 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000754, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Ct -""", -) - -entry( - index = 2227, - label = "C4H5-5 + C3H6S2 <=> C4H6 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000196, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCs -""", -) - -entry( - index = 2228, - label = "C5H7-3 + C3H6S2 <=> C5H8 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.8e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCs2 -""", -) - -entry( - index = 2229, - label = "C5H3 + C3H6S2 <=> C5H4 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtCt -""", -) - -entry( - index = 2230, - label = "C6H5-2 + C3H6S2 <=> C6H6-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.23e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCtCs -""", -) - -entry( - index = 2231, - label = "C3H6S2 + C7H7 <=> C7H8 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00137, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/Cb -""", -) - -entry( - index = 2232, - label = "C3H6S2 + C8H9 <=> C8H10 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000455, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbCs -""", -) - -entry( - index = 2233, - label = "C3H6S2 + C9H11 <=> C9H12 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.76e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCs2 -""", -) - -entry( - index = 2234, - label = "C2H3 + C3H6S2 <=> C2H4 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_pri_rad -""", -) - -entry( - index = 2235, - label = "C3H6S2 + C3H5-2 <=> C3H6-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00156, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeC -""", -) - -entry( - index = 2236, - label = "C3H6S2 + C4H5-3 <=> C4H6-4 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Cd -""", -) - -entry( - index = 2237, - label = "C3H6S2 + C6H5 <=> C6H6 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00445, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cb_rad -""", -) - -entry( - index = 2238, - label = "C3H3 + C3H6S2 <=> C3H4-1 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00167, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2239, - label = "CH3S-2 + C3H6S2 <=> CH3SH_r2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00026, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/S -""", -) - -entry( - index = 2240, - label = "C2H5S + C3H6S2 <=> C2H6S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000574, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CsS -""", -) - -entry( - index = 2241, - label = "C3H7S + C3H6S2 <=> C3H8S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000262, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/Cs2S -""", -) - -entry( - index = 2242, - label = "C3H6S2 + C2H3S-2 <=> C2H4S-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000267, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H2/CS -""", -) - -entry( - index = 2243, - label = "C3H6S2 + C3H5S <=> C3H6S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000327, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSCs -""", -) - -entry( - index = 2244, - label = "C3H6S2 + C4H7S <=> C4H8S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCs2 -""", -) - -entry( - index = 2245, - label = "C2H3S-3 + C3H6S2 <=> C2H4S-3 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00021, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/NonDeS -""", -) - -entry( - index = 2246, - label = "C3H6S2 + C3H3S <=> C3H4S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.014, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/CS -""", -) - -entry( - index = 2247, - label = "C3H5S-2 + C3H6S2 <=> C3H6S-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000708, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CdS -""", -) - -entry( - index = 2248, - label = "C4H7S-2 + C3H6S2 <=> C4H8S-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.16e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CdCsS -""", -) - -entry( - index = 2249, - label = "C2H3S2 + C3H6S2 <=> C2H4S2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000832, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CSS -""", -) - -entry( - index = 2250, - label = "C3H3S-2 + C3H6S2 <=> C3H4S-2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000359, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CtS -""", -) - -entry( - index = 2251, - label = "C4H5S + C3H6S2 <=> C4H6S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000111, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CtCsS -""", -) - -entry( - index = 2252, - label = "C7H7S + C3H6S2 <=> C7H8S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00017, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/H/CbS -""", -) - -entry( - index = 2253, - label = "C8H9S + C3H6S2 <=> C8H10S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.82e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CbCsS -""", -) - -entry( - index = 2254, - label = "CHS + C3H6S2 <=> CH2S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.012, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;CS_pri_rad -""", -) - -entry( - index = 2255, - label = "C3H6S2 + C2H3S <=> C2H4S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00605, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cs -""", -) - -entry( - index = 2256, - label = "CHS2 + C3H6S2 <=> CH2S2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/S -""", -) - -entry( - index = 2257, - label = "C3H6S2 + C3H3S-3 <=> C3H4S-3 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00505, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Cd -""", -) - -entry( - index = 2258, - label = "C3HS + C3H6S2 <=> C3H2S + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.1784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;CS_rad/Ct -""", -) - -entry( - index = 2259, - label = "H + C2H4S2 <=> H2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.618, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;H_rad -""", -) - -entry( - index = 2260, - label = "C2H4S2 + CH3_r3 <=> CH4b + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01466, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_methyl -""", -) - -entry( - index = 2261, - label = "C2H4S2 + C2H5 <=> C2H6 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001658, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cs -""", -) - -entry( - index = 2262, - label = "C2H4S2 + C3H7 <=> C3H8 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00154, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/NonDeC -""", -) - -entry( - index = 2263, - label = "C2H4S2 + C4H9-4 <=> iC4H10b + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001244, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs3 -""", -) - -entry( - index = 2264, - label = "C2H4S2 + C3H5 <=> C3H6 + C2H3S2", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cd -""", -) - -entry( - index = 2265, - label = "C2H4S2 + C4H7-4 <=> C4H8-4 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCs -""", -) - -entry( - index = 2266, - label = "C2H4S2 + C5H9-5 <=> C5H10-3 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000302, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCs2 -""", -) - -entry( - index = 2267, - label = "C2H4S2 + C5H7-2 <=> C5H8-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001784, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdCd -""", -) - -entry( - index = 2268, - label = "C2H4S2 + C6H9 <=> C6H10 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.42e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCdCs -""", -) - -entry( - index = 2269, - label = "C3H3-2 + C2H4S2 <=> C3H4 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0034, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Ct -""", -) - -entry( - index = 2270, - label = "C4H3 + C3H6S-2 <=> C4H4 + C3H5S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001134, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CdS;Cd_rad/Ct -""", -) - -entry( - index = 2271, - label = "C4H5-5 + C2H4S2 <=> C4H6 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000898, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCs -""", -) - -entry( - index = 2272, - label = "C5H7-3 + C2H4S2 <=> C5H8 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000272, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCs2 -""", -) - -entry( - index = 2273, - label = "C5H3 + C2H4S2 <=> C5H4 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtCt -""", -) - -entry( - index = 2274, - label = "C6H5-2 + C2H4S2 <=> C6H6-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.32e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCtCs -""", -) - -entry( - index = 2275, - label = "C2H4S2 + C7H7 <=> C7H8 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0045, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/Cb -""", -) - -entry( - index = 2276, - label = "C2H4S2 + C8H9 <=> C8H10 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001522, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbCs -""", -) - -entry( - index = 2277, - label = "C2H4S2 + C9H11 <=> C9H12 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCs2 -""", -) - -entry( - index = 2278, - label = "C2H3 + C2H4S2 <=> C2H4 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0158, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_pri_rad -""", -) - -entry( - index = 2279, - label = "C2H4S2 + C3H5-2 <=> C3H6-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00718, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeC -""", -) - -entry( - index = 2280, - label = "C2H4S2 + C4H5-3 <=> C4H6-4 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0073, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Cd -""", -) - -entry( - index = 2281, - label = "C2H4S2 + C6H5 <=> C6H6 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.02, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cb_rad -""", -) - -entry( - index = 2282, - label = "C3H3 + C2H4S2 <=> C3H4-1 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00548, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2283, - label = "CH3S-2 + C2H4S2 <=> CH3SH_r2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000368, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/S -""", -) - -entry( - index = 2284, - label = "C2H5S + C2H4S2 <=> C2H6S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000828, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CsS -""", -) - -entry( - index = 2285, - label = "C3H7S + C2H4S2 <=> C3H8S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000386, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/Cs2S -""", -) - -entry( - index = 2286, - label = "C2H4S2 + C2H3S-2 <=> C2H4S-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00298, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H2/CS -""", -) - -entry( - index = 2287, - label = "C2H4S2 + C3H5S <=> C3H6S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00372, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSCs -""", -) - -entry( - index = 2288, - label = "C2H4S2 + C4H7S <=> C4H8S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCs2 -""", -) - -entry( - index = 2289, - label = "C2H3S-3 + C2H4S2 <=> C2H4S-3 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00234, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/NonDeS -""", -) - -entry( - index = 2290, - label = "C2H4S2 + C3H3S <=> C3H4S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0632, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/CS -""", -) - -entry( - index = 2291, - label = "C3H5S-2 + C2H4S2 <=> C3H6S-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000726, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CdS -""", -) - -entry( - index = 2292, - label = "C4H7S-2 + C2H4S2 <=> C4H8S-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.5e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CdCsS -""", -) - -entry( - index = 2293, - label = "C3H5S2 + C2H4S2 <=> C3H6S2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00062, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CSCsS -""", -) - -entry( - index = 2294, - label = "C3H3S-2 + C2H4S2 <=> C3H4S-2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000506, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CtS -""", -) - -entry( - index = 2295, - label = "C4H5S + C2H4S2 <=> C4H6S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001598, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CtCsS -""", -) - -entry( - index = 2296, - label = "C7H7S + C2H4S2 <=> C7H8S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001738, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CbS -""", -) - -entry( - index = 2297, - label = "C8H9S + C2H4S2 <=> C8H10S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.04e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;C_rad/CbCsS -""", -) - -entry( - index = 2298, - label = "CHS + C2H4S2 <=> CH2S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0544, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;CS_pri_rad -""", -) - -entry( - index = 2299, - label = "C2H4S2 + C2H3S <=> C2H4S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0278, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cs -""", -) - -entry( - index = 2300, - label = "CHS2 + C2H4S2 <=> CH2S2 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00406, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;CS_rad/S -""", -) - -entry( - index = 2301, - label = "C2H4S2 + C3H3S-3 <=> C3H4S-3 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Cd -""", -) - -entry( - index = 2302, - label = "C3HS + C2H4S2 <=> C3H2S + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0638, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.0152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;CS_rad/Ct -""", -) - -entry( - index = 2303, - label = "C4H3 + C3H6S2 <=> C4H4 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000379, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CSCsS;Cd_rad/Ct -""", -) - -entry( - index = 2304, - label = "H + C3H4S-2 <=> H2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.286, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;H_rad -""", -) - -entry( - index = 2305, - label = "C3H4S-2 + CH3_r3 <=> CH4b + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00678, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_methyl -""", -) - -entry( - index = 2306, - label = "C3H4S-2 + C2H5 <=> C2H6 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000922, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cs -""", -) - -entry( - index = 2307, - label = "C3H4S-2 + C3H7 <=> C3H8 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001028, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/NonDeC -""", -) - -entry( - index = 2308, - label = "C3H4S-2 + C4H9-4 <=> iC4H10b + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000996, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs3 -""", -) - -entry( - index = 2309, - label = "C3H4S-2 + C3H5 <=> C3H6 + C3H3S-2", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00756, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cd -""", -) - -entry( - index = 2310, - label = "C3H4S-2 + C4H7-4 <=> C4H8-4 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00226, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCs -""", -) - -entry( - index = 2311, - label = "C3H4S-2 + C5H9-5 <=> C5H10-3 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000338, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCs2 -""", -) - -entry( - index = 2312, - label = "C3H4S-2 + C5H7-2 <=> C5H8-2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00234, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdCd -""", -) - -entry( - index = 2313, - label = "C3H4S-2 + C6H9 <=> C6H10 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001008, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.5136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCdCs -""", -) - -entry( - index = 2314, - label = "C3H4S-2 + C3H3-2 <=> C3H4 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00478, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Ct -""", -) - -entry( - index = 2315, - label = "C3H4S-2 + C4H5-5 <=> C4H6 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001518, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCs -""", -) - -entry( - index = 2316, - label = "C5H7-3 + C3H4S-2 <=> C5H8 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00055, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCs2 -""", -) - -entry( - index = 2317, - label = "C4H3 + C2H4S2 <=> C4H4 + C2H3S2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001712, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CSS;Cd_rad/Ct -""", -) - -entry( - index = 2318, - label = "C3H4S-2 + C5H3 <=> C5H4 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00436, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtCt -""", -) - -entry( - index = 2319, - label = "C3H4S-2 + C6H5-2 <=> C6H6-2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001698, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCtCs -""", -) - -entry( - index = 2320, - label = "C3H4S-2 + C7H7 <=> C7H8 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/Cb -""", -) - -entry( - index = 2321, - label = "C3H4S-2 + C8H9 <=> C8H10 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001422, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbCs -""", -) - -entry( - index = 2322, - label = "C3H4S-2 + C9H11 <=> C9H12 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.72e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCs2 -""", -) - -entry( - index = 2323, - label = "C3H4S-2 + C2H3 <=> C2H4 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00732, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_pri_rad -""", -) - -entry( - index = 2324, - label = "C3H4S-2 + C3H5-2 <=> C3H6-2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00398, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeC -""", -) - -entry( - index = 2325, - label = "C3H4S-2 + C4H5-3 <=> C4H6-4 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00338, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Cd -""", -) - -entry( - index = 2326, - label = "C3H4S-2 + C6H5 <=> C6H6 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00932, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cb_rad -""", -) - -entry( - index = 2327, - label = "C3H4S-2 + C3H3 <=> C3H4-1 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00426, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2328, - label = "C3H4S-2 + CH3S-2 <=> CH3SH_r2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000564, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/S -""", -) - -entry( - index = 2329, - label = "C3H4S-2 + C2H5S <=> C2H6S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001526, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CsS -""", -) - -entry( - index = 2330, - label = "C3H4S-2 + C3H7S <=> C3H8S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000854, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/Cs2S -""", -) - -entry( - index = 2331, - label = "C3H4S-2 + C2H3S-2 <=> C2H4S-2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001122, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H2/CS -""", -) - -entry( - index = 2332, - label = "C3H4S-2 + C3H5S <=> C3H6S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001684, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSCs -""", -) - -entry( - index = 2333, - label = "C3H4S-2 + C4H7S <=> C4H8S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000748, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCs2 -""", -) - -entry( - index = 2334, - label = "C2H3S-3 + C3H4S-2 <=> C2H4S-3 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000882, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-35.564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/NonDeS -""", -) - -entry( - index = 2335, - label = "C3H4S-2 + C3H3S <=> C3H4S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0292, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/CS -""", -) - -entry( - index = 2336, - label = "C3H4S-2 + C3H5S-2 <=> C3H6S-2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001872, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CdS -""", -) - -entry( - index = 2337, - label = "C3H4S-2 + C4H7S-2 <=> C4H8S-2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000232, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CdCsS -""", -) - -entry( - index = 2338, - label = "C3H4S-2 + C2H3S2 <=> C2H4S2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00364, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4754, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CSS -""", -) - -entry( - index = 2339, - label = "C3H4S-2 + C3H5S2 <=> C3H6S2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00093, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.2202, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CSCsS -""", -) - -entry( - index = 2340, - label = "C4H5S + C3H4S-2 <=> C4H6S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000896, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CtCsS -""", -) - -entry( - index = 2341, - label = "C3H4S-2 + C7H7S <=> C7H8S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000448, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CbS -""", -) - -entry( - index = 2342, - label = "C3H4S-2 + C8H9S <=> C8H10S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001562, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;C_rad/CbCsS -""", -) - -entry( - index = 2343, - label = "CHS + C3H4S-2 <=> CH2S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0252, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;CS_pri_rad -""", -) - -entry( - index = 2344, - label = "C3H4S-2 + C2H3S <=> C2H4S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cs -""", -) - -entry( - index = 2345, - label = "CHS2 + C3H4S-2 <=> CH2S2 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00624, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;CS_rad/S -""", -) - -entry( - index = 2346, - label = "C3H4S-2 + C3H3S-3 <=> C3H4S-3 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01056, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Cd -""", -) - -entry( - index = 2347, - label = "C3H4S-2 + C3HS <=> C3H2S + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0296, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;CS_rad/Ct -""", -) - -entry( - index = 2348, - label = "H + C4H6S <=> H2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.175, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;H_rad -""", -) - -entry( - index = 2349, - label = "C4H6S + CH3_r3 <=> CH4b + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00416, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_methyl -""", -) - -entry( - index = 2350, - label = "C4H6S + C2H5 <=> C2H6 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000461, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cs -""", -) - -entry( - index = 2351, - label = "C4H6S + C3H7 <=> C3H8 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00042, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/NonDeC -""", -) - -entry( - index = 2352, - label = "C4H6S + C4H9-4 <=> iC4H10b + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000332, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs3 -""", -) - -entry( - index = 2353, - label = "C4H6S + C3H5 <=> C3H6 + C4H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cd -""", -) - -entry( - index = 2354, - label = "C4H6S + C4H7-4 <=> C4H8-4 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000924, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCs -""", -) - -entry( - index = 2355, - label = "C4H6S + C5H9-5 <=> C5H10-3 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000113, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.4096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCs2 -""", -) - -entry( - index = 2356, - label = "C4H6S + C5H7-2 <=> C5H8-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000961, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (42.5931, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdCd -""", -) - -entry( - index = 2357, - label = "C4H6S + C6H9 <=> C6H10 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.39e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCdCs -""", -) - -entry( - index = 2358, - label = "C3H3-2 + C4H6S <=> C3H4 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0024, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Ct -""", -) - -entry( - index = 2359, - label = "C4H6S + C4H5-5 <=> C4H6 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000622, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCs -""", -) - -entry( - index = 2360, - label = "C5H7-3 + C4H6S <=> C5H8 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000184, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCs2 -""", -) - -entry( - index = 2361, - label = "C4H6S + C5H3 <=> C5H4 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0018, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtCt -""", -) - -entry( - index = 2362, - label = "C6H5-2 + C4H6S <=> C6H6-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.71e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCtCs -""", -) - -entry( - index = 2363, - label = "C4H6S + C7H7 <=> C7H8 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00176, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/Cb -""", -) - -entry( - index = 2364, - label = "C4H6S + C8H9 <=> C8H10 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000583, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbCs -""", -) - -entry( - index = 2365, - label = "C4H6S + C9H11 <=> C9H12 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.25e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCs2 -""", -) - -entry( - index = 2366, - label = "C4H6S + C2H3 <=> C2H4 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00448, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_pri_rad -""", -) - -entry( - index = 2367, - label = "C4H6S + C3H5-2 <=> C3H6-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00199, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeC -""", -) - -entry( - index = 2368, - label = "C4H6S + C4H5-3 <=> C4H6-4 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00207, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Cd -""", -) - -entry( - index = 2369, - label = "C4H6S + C6H5 <=> C6H6 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0057, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cb_rad -""", -) - -entry( - index = 2370, - label = "C4H6S + C3H3 <=> C3H4-1 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00214, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2371, - label = "C4H6S + CH3S-2 <=> CH3SH_r2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000333, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/S -""", -) - -entry( - index = 2372, - label = "C4H6S + C2H5S <=> C2H6S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000736, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CsS -""", -) - -entry( - index = 2373, - label = "C4H6S + C3H7S <=> C3H8S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000336, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/Cs2S -""", -) - -entry( - index = 2374, - label = "C4H6S + C2H3S-2 <=> C2H4S-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00047, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H2/CS -""", -) - -entry( - index = 2375, - label = "C4H6S + C3H5S <=> C3H6S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000575, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSCs -""", -) - -entry( - index = 2376, - label = "C4H6S + C4H7S <=> C4H8S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000209, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCs2 -""", -) - -entry( - index = 2377, - label = "C2H3S-3 + C4H6S <=> C2H4S-3 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000369, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/NonDeS -""", -) - -entry( - index = 2378, - label = "C4H6S + C3H3S <=> C3H4S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0179, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/CS -""", -) - -entry( - index = 2379, - label = "C4H6S + C3H5S-2 <=> C3H6S-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000907, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.0874, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CdS -""", -) - -entry( - index = 2380, - label = "C4H6S + C4H7S-2 <=> C4H8S-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.18e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (16.6105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CdCsS -""", -) - -entry( - index = 2381, - label = "C4H6S + C2H3S2 <=> C2H4S2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00146, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.0778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CSS -""", -) - -entry( - index = 2382, - label = "C4H6S + C3H5S2 <=> C3H6S2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000306, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.8226, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CSCsS -""", -) - -entry( - index = 2383, - label = "C4H6S + C3H3S-2 <=> C3H4S-2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00114, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CtS -""", -) - -entry( - index = 2384, - label = "C4H6S + C7H7S <=> C7H8S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000217, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.5772, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/H/CbS -""", -) - -entry( - index = 2385, - label = "C4H6S + C8H9S <=> C8H10S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.18e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CbCsS -""", -) - -entry( - index = 2386, - label = "CHS + C4H6S <=> CH2S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0154, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;CS_pri_rad -""", -) - -entry( - index = 2387, - label = "C4H6S + C2H3S <=> C2H4S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00775, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cs -""", -) - -entry( - index = 2388, - label = "CHS2 + C4H6S <=> CH2S2 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00369, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/S -""", -) - -entry( - index = 2389, - label = "C4H6S + C3H3S-3 <=> C3H4S-3 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00647, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Cd -""", -) - -entry( - index = 2390, - label = "C3HS + C4H6S <=> C3H2S + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0181, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;CS_rad/Ct -""", -) - -entry( - index = 2391, - label = "H + C7H8S <=> H2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.27, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;H_rad -""", -) - -entry( - index = 2392, - label = "C7H8S + CH3_r3 <=> CH4b + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00642, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_methyl -""", -) - -entry( - index = 2393, - label = "C7H8S + C2H5 <=> C2H6 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000872, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cs -""", -) - -entry( - index = 2394, - label = "C7H8S + C3H7 <=> C3H8 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000972, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/NonDeC -""", -) - -entry( - index = 2395, - label = "C7H8S + C4H9-4 <=> iC4H10b + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000942, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs3 -""", -) - -entry( - index = 2396, - label = "C7H8S + C3H5 <=> C3H6 + C7H7S", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00712, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.0032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cd -""", -) - -entry( - index = 2397, - label = "C7H8S + C4H7-4 <=> C4H8-4 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00214, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.0032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCs -""", -) - -entry( - index = 2398, - label = "C7H8S + C5H9-5 <=> C5H10-3 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00032, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCs2 -""", -) - -entry( - index = 2399, - label = "C7H8S + C5H7-2 <=> C5H8-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.2288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdCd -""", -) - -entry( - index = 2400, - label = "C7H8S + C6H9 <=> C6H10 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.54e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.3712, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCdCs -""", -) - -entry( - index = 2401, - label = "C3H3-2 + C7H8S <=> C3H4 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00182, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Ct -""", -) - -entry( - index = 2402, - label = "C4H5-5 + C7H8S <=> C4H6 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000578, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCs -""", -) - -entry( - index = 2403, - label = "C5H7-3 + C7H8S <=> C5H8 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00021, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCs2 -""", -) - -entry( - index = 2404, - label = "C5H3 + C7H8S <=> C5H4 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00067, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtCt -""", -) - -entry( - index = 2405, - label = "C6H5-2 + C7H8S <=> C6H6-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.6e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCtCs -""", -) - -entry( - index = 2406, - label = "C4H3 + C3H4S-2 <=> C4H4 + C3H3S-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000794, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CtS;Cd_rad/Ct -""", -) - -entry( - index = 2407, - label = "C7H8S + C7H7 <=> C7H8 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/Cb -""", -) - -entry( - index = 2408, - label = "C7H8S + C8H9 <=> C8H10 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001344, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbCs -""", -) - -entry( - index = 2409, - label = "C7H8S + C9H11 <=> C9H12 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.36e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCs2 -""", -) - -entry( - index = 2410, - label = "C2H3 + C7H8S <=> C2H4 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00692, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_pri_rad -""", -) - -entry( - index = 2411, - label = "C7H8S + C3H5-2 <=> C3H6-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00378, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeC -""", -) - -entry( - index = 2412, - label = "C7H8S + C4H5-3 <=> C4H6-4 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0032, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Cd -""", -) - -entry( - index = 2413, - label = "C7H8S + C6H5 <=> C6H6 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0088, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cb_rad -""", -) - -entry( - index = 2414, - label = "C3H3 + C7H8S <=> C3H4-1 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00404, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2415, - label = "CH3S-2 + C7H8S <=> CH3SH_r2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000534, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/S -""", -) - -entry( - index = 2416, - label = "C2H5S + C7H8S <=> C2H6S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001444, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CsS -""", -) - -entry( - index = 2417, - label = "C3H7S + C7H8S <=> C3H8S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000808, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/Cs2S -""", -) - -entry( - index = 2418, - label = "C7H8S + C2H3S-2 <=> C2H4S-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000772, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H2/CS -""", -) - -entry( - index = 2419, - label = "C7H8S + C3H5S <=> C3H6S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001158, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (45.1872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSCs -""", -) - -entry( - index = 2420, - label = "C7H8S + C4H7S <=> C4H8S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000516, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.6976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCs2 -""", -) - -entry( - index = 2421, - label = "C2H3S-3 + C7H8S <=> C2H4S-3 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000608, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/NonDeS -""", -) - -entry( - index = 2422, - label = "C7H8S + C3H3S <=> C3H4S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0276, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/CS -""", -) - -entry( - index = 2423, - label = "C3H5S-2 + C7H8S <=> C3H6S-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001772, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CdS -""", -) - -entry( - index = 2424, - label = "C4H7S-2 + C7H8S <=> C4H8S-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CdCsS -""", -) - -entry( - index = 2425, - label = "C2H3S2 + C7H8S <=> C2H4S2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0025, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CSS -""", -) - -entry( - index = 2426, - label = "C3H5S2 + C7H8S <=> C3H6S2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00064, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.2454, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CSCsS -""", -) - -entry( - index = 2427, - label = "C3H3S-2 + C7H8S <=> C3H4S-2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000898, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CtS -""", -) - -entry( - index = 2428, - label = "C4H5S + C7H8S <=> C4H6S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00034, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CtCsS -""", -) - -entry( - index = 2429, - label = "C8H9S + C7H8S <=> C8H10S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001476, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/CbCsS -""", -) - -entry( - index = 2430, - label = "CHS + C7H8S <=> CH2S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0238, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;CS_pri_rad -""", -) - -entry( - index = 2431, - label = "C7H8S + C2H3S <=> C2H4S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01466, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cs -""", -) - -entry( - index = 2432, - label = "CHS2 + C7H8S <=> CH2S2 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00592, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;CS_rad/S -""", -) - -entry( - index = 2433, - label = "C7H8S + C3H3S-3 <=> C3H4S-3 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00998, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Cd -""", -) - -entry( - index = 2434, - label = "C3HS + C7H8S <=> C3H2S + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.028, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.7096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;CS_rad/Ct -""", -) - -entry( - index = 2435, - label = "H + C8H10S <=> H2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0766, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;H_rad -""", -) - -entry( - index = 2436, - label = "C8H10S + CH3_r3 <=> CH4b + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00182, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_methyl -""", -) - -entry( - index = 2437, - label = "C8H10S + C2H5 <=> C2H6 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000201, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cs -""", -) - -entry( - index = 2438, - label = "C8H10S + C3H7 <=> C3H8 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/NonDeC -""", -) - -entry( - index = 2439, - label = "C8H10S + C4H9-4 <=> iC4H10b + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000145, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs3 -""", -) - -entry( - index = 2440, - label = "C8H10S + C3H5 <=> C3H6 + C8H9S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001656, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cd -""", -) - -entry( - index = 2441, - label = "C8H10S + C4H7-4 <=> C4H8-4 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000404, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCs -""", -) - -entry( - index = 2442, - label = "C8H10S + C5H9-5 <=> C5H10-3 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.95e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCs2 -""", -) - -entry( - index = 2443, - label = "C8H10S + C5H7-2 <=> C5H8-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00042, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.8943, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdCd -""", -) - -entry( - index = 2444, - label = "C8H10S + C6H9 <=> C6H10 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.48e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCdCs -""", -) - -entry( - index = 2445, - label = "C3H3-2 + C8H10S <=> C3H4 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000423, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Ct -""", -) - -entry( - index = 2446, - label = "C4H5-5 + C8H10S <=> C4H6 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00011, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCs -""", -) - -entry( - index = 2447, - label = "C5H7-3 + C8H10S <=> C5H8 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.25e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCs2 -""", -) - -entry( - index = 2448, - label = "C5H3 + C8H10S <=> C5H4 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000128, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtCt -""", -) - -entry( - index = 2449, - label = "C6H5-2 + C8H10S <=> C6H6-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.05e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCtCs -""", -) - -entry( - index = 2450, - label = "C8H10S + C7H7 <=> C7H8 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000768, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/Cb -""", -) - -entry( - index = 2451, - label = "C4H3 + C4H6S <=> C4H4 + C4H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000486, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CtCsS;Cd_rad/Ct -""", -) - -entry( - index = 2452, - label = "C8H10S + C8H9 <=> C8H10 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000255, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbCs -""", -) - -entry( - index = 2453, - label = "C8H10S + C9H11 <=> C9H12 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.86e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCs2 -""", -) - -entry( - index = 2454, - label = "C2H3 + C8H10S <=> C2H4 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00196, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_pri_rad -""", -) - -entry( - index = 2455, - label = "C8H10S + C3H5-2 <=> C3H6-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000872, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeC -""", -) - -entry( - index = 2456, - label = "C8H10S + C4H5-3 <=> C4H6-4 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000904, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Cd -""", -) - -entry( - index = 2457, - label = "C8H10S + C6H5 <=> C6H6 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00249, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cb_rad -""", -) - -entry( - index = 2458, - label = "C3H3 + C8H10S <=> C3H4-1 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000937, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2459, - label = "CH3S-2 + C8H10S <=> CH3SH_r2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000146, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/S -""", -) - -entry( - index = 2460, - label = "C2H5S + C8H10S <=> C2H6S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000322, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CsS -""", -) - -entry( - index = 2461, - label = "C3H7S + C8H10S <=> C3H8S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000147, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/Cs2S -""", -) - -entry( - index = 2462, - label = "C8H10S + C2H3S-2 <=> C2H4S-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00015, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H2/CS -""", -) - -entry( - index = 2463, - label = "C8H10S + C3H5S <=> C3H6S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSCs -""", -) - -entry( - index = 2464, - label = "C8H10S + C4H7S <=> C4H8S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.65e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCs2 -""", -) - -entry( - index = 2465, - label = "C2H3S-3 + C8H10S <=> C2H4S-3 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-49.3712, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/NonDeS -""", -) - -entry( - index = 2466, - label = "C8H10S + C3H3S <=> C3H4S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00783, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/CS -""", -) - -entry( - index = 2467, - label = "C3H5S-2 + C8H10S <=> C3H6S-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000396, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CdS -""", -) - -entry( - index = 2468, - label = "C4H7S-2 + C8H10S <=> C4H8S-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.01e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.9117, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CdCsS -""", -) - -entry( - index = 2469, - label = "C2H3S2 + C8H10S <=> C2H4S2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000466, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.379, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CSS -""", -) - -entry( - index = 2470, - label = "C3H5S2 + C8H10S <=> C3H6S2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.75e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.1238, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CSCsS -""", -) - -entry( - index = 2471, - label = "C3H3S-2 + C8H10S <=> C3H4S-2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000201, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CtS -""", -) - -entry( - index = 2472, - label = "C4H5S + C8H10S <=> C4H6S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.23e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CtCsS -""", -) - -entry( - index = 2473, - label = "C7H7S + C8H10S <=> C7H8S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.5e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/H/CbS -""", -) - -entry( - index = 2474, - label = "CHS + C8H10S <=> CH2S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00675, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;CS_pri_rad -""", -) - -entry( - index = 2475, - label = "C8H10S + C2H3S <=> C2H4S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00339, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cs -""", -) - -entry( - index = 2476, - label = "CHS2 + C8H10S <=> CH2S2 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00161, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/S -""", -) - -entry( - index = 2477, - label = "C8H10S + C3H3S-3 <=> C3H4S-3 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00283, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Cd -""", -) - -entry( - index = 2478, - label = "C3HS + C8H10S <=> C3H2S + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00791, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;CS_rad/Ct -""", -) - -entry( - index = 2479, - label = "H + CH2S <=> H2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.246, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.2334, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;H_rad -""", -) - -entry( - index = 2480, - label = "CH2S + C2H5 <=> C2H6 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00506, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (81.0022, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cs -""", -) - -entry( - index = 2481, - label = "CH2S + C3H7 <=> C3H8 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00714, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.0402, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/NonDeC -""", -) - -entry( - index = 2482, - label = "CH2S + C4H9-4 <=> iC4H10b + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00876, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (65.5214, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/Cs3 -""", -) - -entry( - index = 2483, - label = "CH2S + C3H5 <=> C3H6 + CHS", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.16, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (134.976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cd -""", -) - -entry( - index = 2484, - label = "CH2S + C4H7-4 <=> C4H8-4 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0604, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.093, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCs -""", -) - -entry( - index = 2485, - label = "CH2S + C5H9-5 <=> C5H10-3 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01146, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (118.575, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CdCs2 -""", -) - -entry( - index = 2486, - label = "CH2S + C5H7-2 <=> C5H8-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.242, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (161.293, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CdCd -""", -) - -entry( - index = 2487, - label = "CH2S + C6H9 <=> C6H10 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01318, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.386, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CdCdCs -""", -) - -entry( - index = 2488, - label = "C3H3-2 + CH2S <=> C3H4 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0408, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (129.955, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H2/Ct -""", -) - -entry( - index = 2489, - label = "C4H5-5 + CH2S <=> C4H6 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01638, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (117.11, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCs -""", -) - -entry( - index = 2490, - label = "C5H7-3 + CH2S <=> C5H8 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00752, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (114.976, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CtCs2 -""", -) - -entry( - index = 2491, - label = "C5H3 + CH2S <=> C5H4 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0732, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (87.4456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CtCt -""", -) - -entry( - index = 2492, - label = "C6H5-2 + CH2S <=> C6H6-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0036, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (92.048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CtCtCs -""", -) - -entry( - index = 2493, - label = "CH2S + C7H7 <=> C7H8 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0742, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (124.148, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H2/Cb -""", -) - -entry( - index = 2494, - label = "CH2S + C8H9 <=> C8H10 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0382, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.202, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CbCs -""", -) - -entry( - index = 2495, - label = "C4H3 + C7H8S <=> C4H4 + C7H7S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00075, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbS;Cd_rad/Ct -""", -) - -entry( - index = 2496, - label = "CH2S + C9H11 <=> C9H12 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (114.809, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CbCs2 -""", -) - -entry( - index = 2497, - label = "C2H3 + CH2S <=> C2H4 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0318, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_pri_rad -""", -) - -entry( - index = 2498, - label = "CH2S + C3H5-2 <=> C3H6-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.022, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.5018, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeC -""", -) - -entry( - index = 2499, - label = "CH2S + C4H5-3 <=> C4H6-4 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01468, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.5677, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_rad/Cd -""", -) - -entry( - index = 2500, - label = "CH2S + C6H5 <=> C6H6 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0406, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cb_rad -""", -) - -entry( - index = 2501, - label = "C3H3 + CH2S <=> C3H4-1 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0904, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (103.931, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_Cdd_rad/H -""", -) - -entry( - index = 2502, - label = "CH3S-2 + CH2S <=> CH3SH_r2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (105.311, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H2/S -""", -) - -entry( - index = 2503, - label = "C2H5S + CH2S <=> C2H6S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0404, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (93.4287, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CsS -""", -) - -entry( - index = 2504, - label = "C3H7S + CH2S <=> C3H8S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0286, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (83.3453, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/Cs2S -""", -) - -entry( - index = 2505, - label = "CH2S + C2H3S-2 <=> C2H4S-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0966, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H2/CS -""", -) - -entry( - index = 2506, - label = "CH2S + C3H5S <=> C3H6S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (96.232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CSCs -""", -) - -entry( - index = 2507, - label = "CH2S + C4H7S <=> C4H8S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1028, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.274, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CSCs2 -""", -) - -entry( - index = 2508, - label = "C2H3S-3 + CH2S <=> C2H4S-3 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0758, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_rad/NonDeS -""", -) - -entry( - index = 2509, - label = "CH2S + C3H3S <=> C3H4S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1272, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_rad/CS -""", -) - -entry( - index = 2510, - label = "C3H5S-2 + CH2S <=> C3H6S-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1908, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (139.787, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CdS -""", -) - -entry( - index = 2511, - label = "C4H7S-2 + CH2S <=> C4H8S-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.03, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (135.311, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CdCsS -""", -) - -entry( - index = 2512, - label = "C2H3S2 + CH2S <=> C2H4S2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.502, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (187.778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CSS -""", -) - -entry( - index = 2513, - label = "C3H5S2 + CH2S <=> C3H6S2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.486, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (186.523, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CSCsS -""", -) - -entry( - index = 2514, - label = "C3H3S-2 + CH2S <=> C3H4S-2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.302, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CtS -""", -) - -entry( - index = 2515, - label = "C4H5S + CH2S <=> C4H6S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0464, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (118.7, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CtCsS -""", -) - -entry( - index = 2516, - label = "C7H7S + CH2S <=> C7H8S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0458, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (127.277, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/H/CbS -""", -) - -entry( - index = 2517, - label = "C8H9S + CH2S <=> C8H10S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (116.399, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;C_rad/CbCsS -""", -) - -entry( - index = 2518, - label = "CH2S + C2H3S <=> C2H4S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0852, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.932, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;CS_rad/Cs -""", -) - -entry( - index = 2519, - label = "CHS2 + CH2S <=> CH2S2 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1306, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (54.8104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;CS_rad/S -""", -) - -entry( - index = 2520, - label = "CH2S + C3H3S-3 <=> C3H4S-3 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.046, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.0651, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;CS_rad/Cd -""", -) - -entry( - index = 2521, - label = "C3HS + CH2S <=> C3H2S + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.1286, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;CS_rad/Ct -""", -) - -entry( - index = 2522, - label = "H + C2H4S <=> H2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.252, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (32.7189, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;H_rad -""", -) - -entry( - index = 2523, - label = "CH3_r3 + C2H4S <=> CH4b + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00598, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.1818, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_methyl -""", -) - -entry( - index = 2524, - label = "C2H4S + C3H7 <=> C3H8 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000966, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.5256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/NonDeC -""", -) - -entry( - index = 2525, - label = "C2H4S + C4H9-4 <=> iC4H10b + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000967, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.0069, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs3 -""", -) - -entry( - index = 2526, - label = "C3H5 + C2H4S <=> C3H6 + C2H3S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0266, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (131.461, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cd -""", -) - -entry( - index = 2527, - label = "C4H7-4 + C2H4S <=> C4H8-4 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0082, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.579, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCs -""", -) - -entry( - index = 2528, - label = "C5H9-5 + C2H4S <=> C5H10-3 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00127, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.06, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCs2 -""", -) - -entry( - index = 2529, - label = "C5H7-2 + C2H4S <=> C5H8-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0329, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (157.779, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdCd -""", -) - -entry( - index = 2530, - label = "C6H9 + C2H4S <=> C6H10 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00147, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCdCs -""", -) - -entry( - index = 2531, - label = "C3H3-2 + C2H4S <=> C3H4 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00678, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (126.44, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Ct -""", -) - -entry( - index = 2532, - label = "C4H5-5 + C2H4S <=> C4H6 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00222, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (113.596, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCs -""", -) - -entry( - index = 2533, - label = "C5H7-3 + C2H4S <=> C5H8 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000833, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.462, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCs2 -""", -) - -entry( - index = 2534, - label = "C5H3 + C2H4S <=> C5H4 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00998, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (75.312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtCt -""", -) - -entry( - index = 2535, - label = "C6H5-2 + C2H4S <=> C6H6-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000401, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.0776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCtCs -""", -) - -entry( - index = 2536, - label = "C7H7 + C2H4S <=> C7H8 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0123, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (120.633, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cb -""", -) - -entry( - index = 2537, - label = "C2H4S + C8H9 <=> C8H10 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00517, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (109.688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbCs -""", -) - -entry( - index = 2538, - label = "C2H4S + C9H11 <=> C9H12 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000253, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.294, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCs2 -""", -) - -entry( - index = 2539, - label = "C4H3 + C8H10S <=> C4H4 + C8H9S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000212, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/CbCsS;Cd_rad/Ct -""", -) - -entry( - index = 2540, - label = "C2H3 + C2H4S <=> C2H4 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00645, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_pri_rad -""", -) - -entry( - index = 2541, - label = "C3H5-2 + C2H4S <=> C3H6-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00363, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeC -""", -) - -entry( - index = 2542, - label = "C4H5-3 + C2H4S <=> C4H6-4 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00298, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.0531, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Cd -""", -) - -entry( - index = 2543, - label = "C6H5 + C2H4S <=> C6H6 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0082, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cb_rad -""", -) - -entry( - index = 2544, - label = "C3H3 + C2H4S <=> C3H4-1 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.015, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (100.416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_Cdd_rad/H -""", -) - -entry( - index = 2545, - label = "CH3S-2 + C2H4S <=> CH3SH_r2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0023, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (101.797, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/S -""", -) - -entry( - index = 2546, - label = "C3H7S + C2H4S <=> C3H8S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00372, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (79.8307, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/Cs2S -""", -) - -entry( - index = 2547, - label = "C2H3S-2 + C2H4S <=> C2H4S-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0134, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.6969, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/CS -""", -) - -entry( - index = 2548, - label = "C3H5S + C2H4S <=> C3H6S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0207, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (85.772, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSCs -""", -) - -entry( - index = 2549, - label = "C4H7S + C2H4S <=> C4H8S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00951, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (95.3952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCs2 -""", -) - -entry( - index = 2550, - label = "C2H3S-3 + C2H4S <=> C2H4S-3 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/NonDeS -""", -) - -entry( - index = 2551, - label = "C3H3S + C2H4S <=> C3H4S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0258, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/CS -""", -) - -entry( - index = 2552, - label = "C3H5S-2 + C2H4S <=> C3H6S-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0306, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (136.273, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CdS -""", -) - -entry( - index = 2553, - label = "C4H7S-2 + C2H4S <=> C4H8S-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00391, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (131.796, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CdCsS -""", -) - -entry( - index = 2554, - label = "C2H3S2 + C2H4S <=> C2H4S2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.2, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (184.263, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CSS -""", -) - -entry( - index = 2555, - label = "C3H5S2 + C2H4S <=> C3H6S2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.053, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (183.008, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CSCsS -""", -) - -entry( - index = 2556, - label = "C3H3S-2 + C2H4S <=> C3H4S-2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.788, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CtS -""", -) - -entry( - index = 2557, - label = "C4H5S + C2H4S <=> C4H6S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00608, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.186, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CtCsS -""", -) - -entry( - index = 2558, - label = "C7H7S + C2H4S <=> C7H8S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00733, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.763, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CbS -""", -) - -entry( - index = 2559, - label = "C8H9S + C2H4S <=> C8H10S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00263, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (112.884, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/CbCsS -""", -) - -entry( - index = 2560, - label = "CHS + C2H4S <=> CH2S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0222, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;CS_pri_rad -""", -) - -entry( - index = 2561, - label = "CHS2 + C2H4S <=> CH2S2 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0255, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.5344, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/S -""", -) - -entry( - index = 2562, - label = "C3H3S-3 + C2H4S <=> C3H4S-3 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00931, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (72.5506, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cd -""", -) - -entry( - index = 2563, - label = "C3HS + C2H4S <=> C3H2S + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.026, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Ct -""", -) - -entry( - index = 2564, - label = "H + CH2S2 <=> H2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.246, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (46.9026, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;H_rad -""", -) - -entry( - index = 2565, - label = "CH2S2 + CH3_r3 <=> CH4b + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00582, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (108.366, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_methyl -""", -) - -entry( - index = 2566, - label = "CH2S2 + C2H5 <=> C2H6 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000963, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.6714, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cs -""", -) - -entry( - index = 2567, - label = "CH2S2 + C3H7 <=> C3H8 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00131, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.7094, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/NonDeC -""", -) - -entry( - index = 2568, - label = "CH2S2 + C4H9-4 <=> iC4H10b + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00155, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.1906, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs3 -""", -) - -entry( - index = 2569, - label = "CH2S2 + C3H5 <=> C3H6 + CHS2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.025, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (145.645, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cd -""", -) - -entry( - index = 2570, - label = "CH2S2 + C4H7-4 <=> C4H8-4 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00908, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (133.762, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCs -""", -) - -entry( - index = 2571, - label = "CH2S2 + C5H9-5 <=> C5H10-3 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (129.244, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCs2 -""", -) - -entry( - index = 2572, - label = "CH2S2 + C5H7-2 <=> C5H8-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0297, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (171.962, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdCd -""", -) - -entry( - index = 2573, - label = "CH2S2 + C6H9 <=> C6H10 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00157, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.3328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCdCs -""", -) - -entry( - index = 2574, - label = "C3H3-2 + CH2S2 <=> C3H4 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00636, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (140.624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Ct -""", -) - -entry( - index = 2575, - label = "C4H5-5 + CH2S2 <=> C4H6 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00246, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (127.779, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCs -""", -) - -entry( - index = 2576, - label = "C5H7-3 + CH2S2 <=> C5H8 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00109, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.646, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCs2 -""", -) - -entry( - index = 2577, - label = "C5H3 + CH2S2 <=> C5H4 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00902, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (63.5131, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtCt -""", -) - -entry( - index = 2578, - label = "C6H5-2 + CH2S2 <=> C6H6-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000428, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.0446, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCtCs -""", -) - -entry( - index = 2579, - label = "CH2S2 + C7H7 <=> C7H8 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0116, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (134.817, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/Cb -""", -) - -entry( - index = 2580, - label = "CH2S2 + C8H9 <=> C8H10 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00573, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (123.872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbCs -""", -) - -entry( - index = 2581, - label = "CH2S2 + C9H11 <=> C9H12 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00033, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.478, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCs2 -""", -) - -entry( - index = 2582, - label = "CH2S2 + C2H3 <=> C2H4 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00627, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_pri_rad -""", -) - -entry( - index = 2583, - label = "C4H3 + CH2S <=> C4H4 + CHS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00344, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.0749, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS_pri;Cd_rad/Ct -""", -) - -entry( - index = 2584, - label = "CH2S2 + C3H5-2 <=> C3H6-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00417, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeC -""", -) - -entry( - index = 2585, - label = "CH2S2 + C4H5-3 <=> C4H6-4 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0029, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.2369, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Cd -""", -) - -entry( - index = 2586, - label = "CH2S2 + C6H5 <=> C6H6 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00798, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cb_rad -""", -) - -entry( - index = 2587, - label = "C3H3 + CH2S2 <=> C3H4-1 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (114.6, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_Cdd_rad/H -""", -) - -entry( - index = 2588, - label = "CH3S-2 + CH2S2 <=> CH3SH_r2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000612, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.98, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/S -""", -) - -entry( - index = 2589, - label = "CH2S2 + C2H5S <=> C2H6S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00202, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (104.098, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CsS -""", -) - -entry( - index = 2590, - label = "CH2S2 + C3H7S <=> C3H8S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00137, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.0145, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/Cs2S -""", -) - -entry( - index = 2591, - label = "CH2S2 + C2H3S-2 <=> C2H4S-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00454, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (91.8806, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H2/CS -""", -) - -entry( - index = 2592, - label = "CH2S2 + C3H5S <=> C3H6S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00829, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.542, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSCs -""", -) - -entry( - index = 2593, - label = "CH2S2 + C4H7S <=> C4H8S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00449, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.404, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCs2 -""", -) - -entry( - index = 2594, - label = "C2H3S-3 + CH2S2 <=> C2H4S-3 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00357, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/NonDeS -""", -) - -entry( - index = 2595, - label = "CH2S2 + C3H3S <=> C3H4S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0251, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/CS -""", -) - -entry( - index = 2596, - label = "CH2S2 + C3H5S-2 <=> C3H6S-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00783, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (150.457, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CdS -""", -) - -entry( - index = 2597, - label = "C4H7S-2 + CH2S2 <=> C4H8S-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (145.98, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CdCsS -""", -) - -entry( - index = 2598, - label = "C2H3S2 + CH2S2 <=> C2H4S2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0186, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (198.447, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CSS -""", -) - -entry( - index = 2599, - label = "C3H5S2 + CH2S2 <=> C3H6S2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00579, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (197.192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CSCsS -""", -) - -entry( - index = 2600, - label = "C3H3S-2 + CH2S2 <=> C3H4S-2 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00397, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (133.972, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CtS -""", -) - -entry( - index = 2601, - label = "C4H5S + CH2S2 <=> C4H6S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00184, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (129.369, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CtCsS -""", -) - -entry( - index = 2602, - label = "CH2S2 + C7H7S <=> C7H8S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00188, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (137.946, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/H/CbS -""", -) - -entry( - index = 2603, - label = "CH2S2 + C8H9S <=> C8H10S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000795, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (127.068, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;C_rad/CbCsS -""", -) - -entry( - index = 2604, - label = "CHS + CH2S2 <=> CH2S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;CS_pri_rad -""", -) - -entry( - index = 2605, - label = "CH2S2 + C2H3S <=> C2H4S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cs -""", -) - -entry( - index = 2606, - label = "CH2S2 + C3H3S-3 <=> C3H4S-3 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00906, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (86.7343, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Cd -""", -) - -entry( - index = 2607, - label = "C3HS + CH2S2 <=> C3H2S + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0253, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/Ct -""", -) - -entry( - index = 2608, - label = "H + C3H4S-3 <=> H2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.216, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;H_rad -""", -) - -entry( - index = 2609, - label = "CH3_r3 + C3H4S-3 <=> CH4b + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00512, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (21.6313, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_methyl -""", -) - -entry( - index = 2610, - label = "C3H4S-3 + C2H5 <=> C2H6 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000879, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cs -""", -) - -entry( - index = 2611, - label = "C3H4S-3 + C3H7 <=> C3H8 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00124, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/NonDeC -""", -) - -entry( - index = 2612, - label = "C3H4S-3 + C4H9-4 <=> iC4H10b + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00152, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs3 -""", -) - -entry( - index = 2613, - label = "C3H4S-3 + C3H5 <=> C3H6 + C3H3S-3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0278, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.3624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cd -""", -) - -entry( - index = 2614, - label = "C4H7-4 + C3H4S-3 <=> C4H8-4 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0105, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.8936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCs -""", -) - -entry( - index = 2615, - label = "C5H9-5 + C3H4S-3 <=> C5H10-3 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00199, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.9856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCs2 -""", -) - -entry( - index = 2616, - label = "C5H7-2 + C3H4S-3 <=> C5H8-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0418, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (109.621, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdCd -""", -) - -entry( - index = 2617, - label = "C6H9 + C3H4S-3 <=> C6H10 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00228, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.294, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCdCs -""", -) - -entry( - index = 2618, - label = "C3H3-2 + C3H4S-3 <=> C3H4 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00707, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.8899, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Ct -""", -) - -entry( - index = 2619, - label = "C4H5-5 + C3H4S-3 <=> C4H6 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00284, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.1576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCs -""", -) - -entry( - index = 2620, - label = "C5H7-3 + C3H4S-3 <=> C5H8 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0013, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (61.9232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCs2 -""", -) - -entry( - index = 2621, - label = "C5H3 + C3H4S-3 <=> C5H4 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0127, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (85.3536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtCt -""", -) - -entry( - index = 2622, - label = "C6H5-2 + C3H4S-3 <=> C6H6-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000624, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (89.956, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCtCs -""", -) - -entry( - index = 2623, - label = "C3H4S-3 + C7H7 <=> C7H8 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0129, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/Cb -""", -) - -entry( - index = 2624, - label = "C3H4S-3 + C8H9 <=> C8H10 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00661, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbCs -""", -) - -entry( - index = 2625, - label = "C3H4S-3 + C9H11 <=> C9H12 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000395, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCs2 -""", -) - -entry( - index = 2626, - label = "C2H3 + C3H4S-3 <=> C2H4 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00552, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_pri_rad -""", -) - -entry( - index = 2627, - label = "C3H5-2 + C3H4S-3 <=> C3H6-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0038, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeC -""", -) - -entry( - index = 2628, - label = "C4H3 + C2H4S <=> C4H4 + C2H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000699, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeC;Cd_rad/Ct -""", -) - -entry( - index = 2629, - label = "C4H5-3 + C3H4S-3 <=> C4H6-4 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00255, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Cd -""", -) - -entry( - index = 2630, - label = "C3H4S-3 + C6H5 <=> C6H6 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00702, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cb_rad -""", -) - -entry( - index = 2631, - label = "C3H3 + C3H4S-3 <=> C3H4-1 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0157, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_Cdd_rad/H -""", -) - -entry( - index = 2632, - label = "CH3S-2 + C3H4S-3 <=> CH3SH_r2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00205, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/S -""", -) - -entry( - index = 2633, - label = "C2H5S + C3H4S-3 <=> C2H6S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.007, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CsS -""", -) - -entry( - index = 2634, - label = "C3H7S + C3H4S-3 <=> C3H8S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00495, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/Cs2S -""", -) - -entry( - index = 2635, - label = "C2H3S-2 + C3H4S-3 <=> C2H4S-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0167, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.0064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H2/CS -""", -) - -entry( - index = 2636, - label = "C3H4S-3 + C3H5S <=> C3H6S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0317, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (94.14, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSCs -""", -) - -entry( - index = 2637, - label = "C4H7S + C3H4S-3 <=> C4H8S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0178, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (104.6, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCs2 -""", -) - -entry( - index = 2638, - label = "C2H3S-3 + C3H4S-3 <=> C2H4S-3 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0132, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/NonDeS -""", -) - -entry( - index = 2639, - label = "C3H3S + C3H4S-3 <=> C3H4S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0221, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/CS -""", -) - -entry( - index = 2640, - label = "C3H5S-2 + C3H4S-3 <=> C3H6S-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0331, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CdS -""", -) - -entry( - index = 2641, - label = "C4H7S-2 + C3H4S-3 <=> C4H8S-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00519, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CdCsS -""", -) - -entry( - index = 2642, - label = "C2H3S2 + C3H4S-3 <=> C2H4S2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.26, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (122.591, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CSS -""", -) - -entry( - index = 2643, - label = "C3H5S2 + C3H4S-3 <=> C3H6S2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0843, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (128.03, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CSCsS -""", -) - -entry( - index = 2644, - label = "C3H3S-2 + C3H4S-3 <=> C3H4S-2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0168, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (74.4752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CtS -""", -) - -entry( - index = 2645, - label = "C4H5S + C3H4S-3 <=> C4H6S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00806, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (77.8224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CtCsS -""", -) - -entry( - index = 2646, - label = "C7H7S + C3H4S-3 <=> C7H8S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00793, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/H/CbS -""", -) - -entry( - index = 2647, - label = "C8H9S + C3H4S-3 <=> C8H10S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00349, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;C_rad/CbCsS -""", -) - -entry( - index = 2648, - label = "CHS + C3H4S-3 <=> CH2S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.019, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;CS_pri_rad -""", -) - -entry( - index = 2649, - label = "C3H4S-3 + C2H3S <=> C2H4S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0148, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cs -""", -) - -entry( - index = 2650, - label = "CHS2 + C3H4S-3 <=> CH2S2 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0227, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;CS_rad/S -""", -) - -entry( - index = 2651, - label = "C3HS + C3H4S-3 <=> C3H2S + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0223, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Ct -""", -) - -entry( - index = 2652, - label = "H + C3H2S <=> H2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.26, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (85.7302, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;H_rad -""", -) - -entry( - index = 2653, - label = "C3H2S + CH3_r3 <=> CH4b + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00615, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (147.193, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_methyl -""", -) - -entry( - index = 2654, - label = "C3H2S + C2H5 <=> C2H6 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00106, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (130.499, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cs -""", -) - -entry( - index = 2655, - label = "C3H2S + C3H7 <=> C3H8 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00149, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.537, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/NonDeC -""", -) - -entry( - index = 2656, - label = "C3H2S + C4H9-4 <=> iC4H10b + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00183, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (115.018, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs3 -""", -) - -entry( - index = 2657, - label = "C3H2S + C3H5 <=> C3H6 + C3HS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0334, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (184.473, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cd -""", -) - -entry( - index = 2658, - label = "C3H2S + C4H7-4 <=> C4H8-4 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0126, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (172.59, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCs -""", -) - -entry( - index = 2659, - label = "C3H2S + C5H9-5 <=> C5H10-3 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00239, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (168.071, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCs2 -""", -) - -entry( - index = 2660, - label = "C3H2S + C5H7-2 <=> C5H8-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0502, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (210.79, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdCd -""", -) - -entry( - index = 2661, - label = "C3H2S + C6H9 <=> C6H10 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00275, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (111.671, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCdCs -""", -) - -entry( - index = 2662, - label = "C3H3-2 + C3H2S <=> C3H4 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0085, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (179.452, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Ct -""", -) - -entry( - index = 2663, - label = "C3H2S + C4H5-5 <=> C4H6 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00341, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (166.607, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCs -""", -) - -entry( - index = 2664, - label = "C5H7-3 + C3H2S <=> C5H8 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00157, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (164.473, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCs2 -""", -) - -entry( - index = 2665, - label = "C5H3 + C3H2S <=> C5H4 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0153, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (102.341, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtCt -""", -) - -entry( - index = 2666, - label = "C6H5-2 + C3H2S <=> C6H6-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00075, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (99.8721, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCtCs -""", -) - -entry( - index = 2667, - label = "C3H2S + C7H7 <=> C7H8 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0155, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (173.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/Cb -""", -) - -entry( - index = 2668, - label = "C3H2S + C8H9 <=> C8H10 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00794, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (162.699, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbCs -""", -) - -entry( - index = 2669, - label = "C3H2S + C9H11 <=> C9H12 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000475, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (164.306, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCs2 -""", -) - -entry( - index = 2670, - label = "C3H2S + C2H3 <=> C2H4 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00663, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_pri_rad -""", -) - -entry( - index = 2671, - label = "C3H2S + C3H5-2 <=> C3H6-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00457, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeC -""", -) - -entry( - index = 2672, - label = "C3H2S + C4H5-3 <=> C4H6-4 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00306, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (106.064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Cd -""", -) - -entry( - index = 2673, - label = "C4H3 + CH2S2 <=> C4H4 + CHS2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00068, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (28.7441, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/NonDeS;Cd_rad/Ct -""", -) - -entry( - index = 2674, - label = "C3H2S + C6H5 <=> C6H6 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00844, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cb_rad -""", -) - -entry( - index = 2675, - label = "C3H2S + C3H3 <=> C3H4-1 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0189, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (153.427, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_Cdd_rad/H -""", -) - -entry( - index = 2676, - label = "C3H2S + CH3S-2 <=> CH3SH_r2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00246, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (154.808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/S -""", -) - -entry( - index = 2677, - label = "C3H2S + C2H5S <=> C2H6S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00841, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (142.925, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CsS -""", -) - -entry( - index = 2678, - label = "C3H2S + C3H7S <=> C3H8S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00595, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (132.842, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/Cs2S -""", -) - -entry( - index = 2679, - label = "C3H2S + C2H3S-2 <=> C2H4S-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0201, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (130.708, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H2/CS -""", -) - -entry( - index = 2680, - label = "C3H2S + C3H5S <=> C3H6S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0381, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (119.37, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSCs -""", -) - -entry( - index = 2681, - label = "C3H2S + C4H7S <=> C4H8S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0214, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (110.332, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCs2 -""", -) - -entry( - index = 2682, - label = "C2H3S-3 + C3H2S <=> C2H4S-3 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0158, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (76.6927, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/NonDeS -""", -) - -entry( - index = 2683, - label = "C3H2S + C3H3S <=> C3H4S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0265, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (58.827, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/CS -""", -) - -entry( - index = 2684, - label = "C3H2S + C3H5S-2 <=> C3H6S-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0398, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (189.284, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CdS -""", -) - -entry( - index = 2685, - label = "C3H2S + C4H7S-2 <=> C4H8S-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00623, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (184.807, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CdCsS -""", -) - -entry( - index = 2686, - label = "C3H2S + C2H3S2 <=> C2H4S2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.313, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (237.275, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CSS -""", -) - -entry( - index = 2687, - label = "C3H2S + C3H5S2 <=> C3H6S2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.101, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (236.019, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CSCsS -""", -) - -entry( - index = 2688, - label = "C3H3S-2 + C3H2S <=> C3H4S-2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0202, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (172.799, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CtS -""", -) - -entry( - index = 2689, - label = "C4H5S + C3H2S <=> C4H6S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00968, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (168.197, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CtCsS -""", -) - -entry( - index = 2690, - label = "C3H2S + C7H7S <=> C7H8S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00953, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (176.774, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/H/CbS -""", -) - -entry( - index = 2691, - label = "C3H2S + C8H9S <=> C8H10S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00419, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (165.896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;C_rad/CbCsS -""", -) - -entry( - index = 2692, - label = "CHS + C3H2S <=> CH2S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0229, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.4967, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;CS_pri_rad -""", -) - -entry( - index = 2693, - label = "C3H2S + C2H3S <=> C2H4S + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0178, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.0113, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cs -""", -) - -entry( - index = 2694, - label = "C3H2S + CHS2 <=> CH2S2 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0272, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;CS_rad/S -""", -) - -entry( - index = 2695, - label = "C3H2S + C3H3S-3 <=> C3H4S-3 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00958, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (125.562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Cd -""", -) - -entry( - index = 2696, - label = "C4H3 + C3H4S-3 <=> C4H4 + C3H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000598, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Cd;Cd_rad/Ct -""", -) - -entry( - index = 2697, - label = "H + H2S_r <=> H2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (26000, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;H_rad -""", -) - -entry( - index = 2698, - label = "H2S_r + CH3_r3 <=> CH4b + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (470, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_methyl -""", -) - -entry( - index = 2699, - label = "H2S_r + C2H5 <=> C2H6 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (33.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H2/Cs -""", -) - -entry( - index = 2700, - label = "C4H3 + C3H2S <=> C4H4 + C3HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000719, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (67.5716, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: CS/H/Ct;Cd_rad/Ct -""", -) - -entry( - index = 2701, - label = "H2S_r + C3H7 <=> C3H8 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (67.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/NonDeC -""", -) - -entry( - index = 2702, - label = "H2S_r + C4H9-4 <=> iC4H10b + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (258, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/Cs3 -""", -) - -entry( - index = 2703, - label = "H2S_r + C2H3 <=> C2H4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (620, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cd_pri_rad -""", -) - -entry( - index = 2704, - label = "H2S_r + C3H5-2 <=> C3H6-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (258, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeC -""", -) - -entry( - index = 2705, - label = "H2S_r + C4H5-3 <=> C4H6-4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (220, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cd_rad/Cd -""", -) - -entry( - index = 2706, - label = "H2S_r + C4H3 <=> C4H4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (38.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cd_rad/Ct -""", -) - -entry( - index = 2707, - label = "H2S_r + C3H5 <=> C3H6 + SH", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (484, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H2/Cd -""", -) - -entry( - index = 2708, - label = "H2S_r + C4H7-4 <=> C4H8-4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (232, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CdCs -""", -) - -entry( - index = 2709, - label = "H2S_r + C5H9-5 <=> C5H10-3 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (40.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CdCs2 -""", -) - -entry( - index = 2710, - label = "H2S_r + C5H7-2 <=> C5H8-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (318, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (66.5256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CdCd -""", -) - -entry( - index = 2711, - label = "H2S_r + C6H9 <=> C6H10 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (17.04, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CdCdCs -""", -) - -entry( - index = 2712, - label = "H2S_r + C3H3-2 <=> C3H4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (226, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H2/Ct -""", -) - -entry( - index = 2713, - label = "H2S_r + C4H5-5 <=> C4H6 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (79.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CtCs -""", -) - -entry( - index = 2714, - label = "H2S_r + C5H7-3 <=> C5H8 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (25.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CtCs2 -""", -) - -entry( - index = 2715, - label = "H2S_r + C5H3 <=> C5H4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (79.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CtCt -""", -) - -entry( - index = 2716, - label = "H2S_r + C6H5-2 <=> C6H6-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.28, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CtCtCs -""", -) - -entry( - index = 2717, - label = "H2S_r + C6H5 <=> C6H6 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (866, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cb_rad -""", -) - -entry( - index = 2718, - label = "H2S_r + C7H7 <=> C7H8 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (167.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H2/Cb -""", -) - -entry( - index = 2719, - label = "H2S_r + C8H9 <=> C8H10 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (25.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CbCs -""", -) - -entry( - index = 2720, - label = "H2S_r + C9H11 <=> C9H12 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (10.78, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CbCs2 -""", -) - -entry( - index = 2721, - label = "H2S_r + CH3S-2 <=> CH3SH_r2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (59, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H2/S -""", -) - -entry( - index = 2722, - label = "H2S_r + C2H5S <=> C2H6S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (127, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CsS -""", -) - -entry( - index = 2723, - label = "H2S_r + C3H7S <=> C3H8S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (39.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/Cs2S -""", -) - -entry( - index = 2724, - label = "H2S_r + C2H3S-2 <=> C2H4S-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (118.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (49.3712, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H2/CS -""", -) - -entry( - index = 2725, - label = "H2S_r + C3H5S <=> C3H6S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (95.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (55.2288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CSCs -""", -) - -entry( - index = 2726, - label = "H2S_r + C4H7S <=> C4H8S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (62.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (63.1784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CSCs2 -""", -) - -entry( - index = 2727, - label = "H2S_r + C2H3S-3 <=> C2H4S-3 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (362, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cd_rad/NonDeS -""", -) - -entry( - index = 2728, - label = "H2S_r + C3H3S <=> C3H4S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (230, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;Cd_rad/CS -""", -) - -entry( - index = 2729, - label = "H2S_r + C3H5S-2 <=> C3H6S-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (121.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CdS -""", -) - -entry( - index = 2730, - label = "H2S_r + C4H7S-2 <=> C4H8S-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (28.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (35.564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CdCsS -""", -) - -entry( - index = 2731, - label = "H2S_r + C2H3S2 <=> C2H4S2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (260, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (81.588, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CSS -""", -) - -entry( - index = 2732, - label = "H2S_r + C3H5S2 <=> C3H6S2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (102.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (85.772, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CSCsS -""", -) - -entry( - index = 2733, - label = "H2S_r + C3H3S-2 <=> C3H4S-2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (182.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CtS -""", -) - -entry( - index = 2734, - label = "H2S_r + C4H5S <=> C4H6S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (59.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CtCsS -""", -) - -entry( - index = 2735, - label = "H2S_r + C7H7S <=> C7H8S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (82.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/H/CbS -""", -) - -entry( - index = 2736, - label = "H2S_r + C8H9S <=> C8H10S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (21.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;C_rad/CbCsS -""", -) - -entry( - index = 2737, - label = "CHS + H2S_r <=> CH2S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1288, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;CS_pri_rad -""", -) - -entry( - index = 2738, - label = "H2S_r + C2H3S <=> C2H4S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (796, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;CS_rad/Cs -""", -) - -entry( - index = 2739, - label = "H2S_r + CHS2 <=> CH2S2 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (480, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;CS_rad/S -""", -) - -entry( - index = 2740, - label = "H + CH3SH_r1 <=> H2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (17500, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;H_rad -""", -) - -entry( - index = 2741, - label = "CH3SH_r1 + CH3_r3 <=> CH4b + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (316, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_methyl -""", -) - -entry( - index = 2742, - label = "CH3SH_r1 + C2H5 <=> C2H6 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (20.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cs -""", -) - -entry( - index = 2743, - label = "CH3SH_r1 + C3H7 <=> C3H8 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (39.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/NonDeC -""", -) - -entry( - index = 2744, - label = "CH3SH_r1 + C4H9-4 <=> iC4H10b + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (138, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs3 -""", -) - -entry( - index = 2745, - label = "C2H3 + CH3SH_r1 <=> C2H4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (417, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cd_pri_rad -""", -) - -entry( - index = 2746, - label = "CH3SH_r1 + C3H5-2 <=> C3H6-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (161, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeC -""", -) - -entry( - index = 2747, - label = "CH3SH_r1 + C4H5-3 <=> C4H6-4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (148, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Cd -""", -) - -entry( - index = 2748, - label = "C4H3 + CH3SH_r1 <=> C4H4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (26, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/Ct -""", -) - -entry( - index = 2749, - label = "CH3SH_r1 + C3H5 <=> C3H6 + CH3S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (434, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cd -""", -) - -entry( - index = 2750, - label = "CH3SH_r1 + C4H7-4 <=> C4H8-4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (193, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCs -""", -) - -entry( - index = 2751, - label = "CH3SH_r1 + C5H9-5 <=> C5H10-3 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (31, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCs2 -""", -) - -entry( - index = 2752, - label = "CH3SH_r1 + C5H7-2 <=> C5H8-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (381, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdCd -""", -) - -entry( - index = 2753, - label = "CH3SH_r1 + C6H9 <=> C6H10 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (18.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCdCs -""", -) - -entry( - index = 2754, - label = "C3H3-2 + CH3SH_r1 <=> C3H4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (189, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Ct -""", -) - -entry( - index = 2755, - label = "C4H5-5 + CH3SH_r1 <=> C4H6 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (61.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCs -""", -) - -entry( - index = 2756, - label = "C5H7-3 + CH3SH_r1 <=> C5H8 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (18.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCs2 -""", -) - -entry( - index = 2757, - label = "C5H3 + CH3SH_r1 <=> C5H4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (82.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtCt -""", -) - -entry( - index = 2758, - label = "C6H5-2 + CH3SH_r1 <=> C6H6-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.02, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (39.748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCtCs -""", -) - -entry( - index = 2759, - label = "CH3SH_r1 + C6H5 <=> C6H6 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (583, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cb_rad -""", -) - -entry( - index = 2760, - label = "CH3SH_r1 + C7H7 <=> C7H8 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (150, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/Cb -""", -) - -entry( - index = 2761, - label = "CH3SH_r1 + C8H9 <=> C8H10 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (21.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbCs -""", -) - -entry( - index = 2762, - label = "CH3SH_r1 + C9H11 <=> C9H12 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.33, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCs2 -""", -) - -entry( - index = 2763, - label = "CH3S-2 + CH3SH_r1 <=> CH3SH_r2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (42.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/S -""", -) - -entry( - index = 2764, - label = "C2H5S + CH3SH_r1 <=> C2H6S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (85.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CsS -""", -) - -entry( - index = 2765, - label = "C3H7S + CH3SH_r1 <=> C3H8S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (24.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/Cs2S -""", -) - -entry( - index = 2766, - label = "CH3SH_r1 + C2H3S-2 <=> C2H4S-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (232, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H2/CS -""", -) - -entry( - index = 2767, - label = "CH3SH_r1 + C3H5S <=> C3H6S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (172, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (43.5136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSCs -""", -) - -entry( - index = 2768, - label = "CH3SH_r1 + C4H7S <=> C4H8S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (105, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCs2 -""", -) - -entry( - index = 2769, - label = "C2H3S-3 + CH3SH_r1 <=> C2H4S-3 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (263, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/NonDeS -""", -) - -entry( - index = 2770, - label = "CH3SH_r1 + C3H3S <=> C3H4S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (155, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (33.8904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;Cd_rad/CS -""", -) - -entry( - index = 2771, - label = "C3H5S-2 + CH3SH_r1 <=> C3H6S-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (118, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CdS -""", -) - -entry( - index = 2772, - label = "C4H7S-2 + CH3SH_r1 <=> C4H8S-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (25.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CdCsS -""", -) - -entry( - index = 2773, - label = "C2H3S2 + CH3SH_r1 <=> C2H4S2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (549, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CSS -""", -) - -entry( - index = 2774, - label = "C3H5S2 + CH3SH_r1 <=> C3H6S2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (200, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (73.22, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CSCsS -""", -) - -entry( - index = 2775, - label = "C3H3S-2 + CH3SH_r1 <=> C3H4S-2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (164, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CtS -""", -) - -entry( - index = 2776, - label = "C4H5S + CH3SH_r1 <=> C4H6S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (49.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CtCsS -""", -) - -entry( - index = 2777, - label = "C7H7S + CH3SH_r1 <=> C7H8S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (79.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/H/CbS -""", -) - -entry( - index = 2778, - label = "C8H9S + CH3SH_r1 <=> C8H10S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (19.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;C_rad/CbCsS -""", -) - -entry( - index = 2779, - label = "CH3SH_r1 + C2H3S <=> C2H4S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (497, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/Cs -""", -) - -entry( - index = 2780, - label = "CHS2 + CH3SH_r1 <=> CH2S2 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (348, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;CS_rad/S -""", -) - -entry( - index = 2781, - label = "H + C2H4S-4 <=> H2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (24000, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;H_rad -""", -) - -entry( - index = 2782, - label = "C2H4S-4 + CH3_r3 <=> CH4b + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (433, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_methyl -""", -) - -entry( - index = 2783, - label = "C2H4S-4 + C2H5 <=> C2H6 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (28.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cs -""", -) - -entry( - index = 2784, - label = "C2H4S-4 + C3H7 <=> C3H8 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (54.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/NonDeC -""", -) - -entry( - index = 2785, - label = "C2H4S-4 + C4H9-4 <=> iC4H10b + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (197, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs3 -""", -) - -entry( - index = 2786, - label = "C2H4S-4 + C2H3 <=> C2H4 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (571, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cd_pri_rad -""", -) - -entry( - index = 2787, - label = "C2H4S-4 + C3H5-2 <=> C3H6-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (224, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeC -""", -) - -entry( - index = 2788, - label = "C2H4S-4 + C4H5-3 <=> C4H6-4 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (203, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Cd -""", -) - -entry( - index = 2789, - label = "C4H3 + C2H4S-4 <=> C4H4 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (35.7, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cd_rad/Ct -""", -) - -entry( - index = 2790, - label = "C2H4S-4 + C3H5 <=> C3H6 + C2H3S-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (340, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cd -""", -) - -entry( - index = 2791, - label = "C2H4S-4 + C4H7-4 <=> C4H8-4 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (152, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCs -""", -) - -entry( - index = 2792, - label = "C2H4S-4 + C5H9-5 <=> C5H10-3 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (24.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCs2 -""", -) - -entry( - index = 2793, - label = "C2H4S-4 + C5H7-2 <=> C5H8-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (170, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdCd -""", -) - -entry( - index = 2794, - label = "C2H4S-4 + C6H9 <=> C6H10 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.52, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCdCs -""", -) - -entry( - index = 2795, - label = "C3H3-2 + C2H4S-4 <=> C3H4 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (227, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Ct -""", -) - -entry( - index = 2796, - label = "C4H5-5 + C2H4S-4 <=> C4H6 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (74.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCs -""", -) - -entry( - index = 2797, - label = "C5H7-3 + C2H4S-4 <=> C5H8 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (22.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCs2 -""", -) - -entry( - index = 2798, - label = "C5H3 + C2H4S-4 <=> C5H4 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (86.7, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtCt -""", -) - -entry( - index = 2799, - label = "C6H5-2 + C2H4S-4 <=> C6H6-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.41, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCtCs -""", -) - -entry( - index = 2800, - label = "C2H4S-4 + C6H5 <=> C6H6 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (799, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cb_rad -""", -) - -entry( - index = 2801, - label = "C2H4S-4 + C7H7 <=> C7H8 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (118, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/Cb -""", -) - -entry( - index = 2802, - label = "C2H4S-4 + C8H9 <=> C8H10 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (17, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbCs -""", -) - -entry( - index = 2803, - label = "C2H4S-4 + C9H11 <=> C9H12 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.66, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.9288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCs2 -""", -) - -entry( - index = 2804, - label = "CH3S-2 + C2H4S-4 <=> CH3SH_r2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (64.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/S -""", -) - -entry( - index = 2805, - label = "C2H5S + C2H4S-4 <=> C2H6S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (131, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CsS -""", -) - -entry( - index = 2806, - label = "C3H7S + C2H4S-4 <=> C3H8S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (38.3, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/Cs2S -""", -) - -entry( - index = 2807, - label = "C2H4S-4 + C2H3S-2 <=> C2H4S-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (109, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H2/CS -""", -) - -entry( - index = 2808, - label = "C2H4S-4 + C3H5S <=> C3H6S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (82, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSCs -""", -) - -entry( - index = 2809, - label = "C2H4S-4 + C4H7S <=> C4H8S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (50.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (39.3296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCs2 -""", -) - -entry( - index = 2810, - label = "C2H3S-3 + C2H4S-4 <=> C2H4S-3 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (398, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cd_rad/NonDeS -""", -) - -entry( - index = 2811, - label = "C2H4S-4 + C3H3S <=> C3H4S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (212, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;Cd_rad/CS -""", -) - -entry( - index = 2812, - label = "C3H5S-2 + C2H4S-4 <=> C3H6S-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (102, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CdS -""", -) - -entry( - index = 2813, - label = "C4H7S-2 + C2H4S-4 <=> C4H8S-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (22.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CdCsS -""", -) - -entry( - index = 2814, - label = "C2H3S2 + C2H4S-4 <=> C2H4S2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (285, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CSS -""", -) - -entry( - index = 2815, - label = "C3H5S2 + C2H4S-4 <=> C3H6S2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (105, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CSCsS -""", -) - -entry( - index = 2816, - label = "C3H3S-2 + C2H4S-4 <=> C3H4S-2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (218, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CtS -""", -) - -entry( - index = 2817, - label = "C4H5S + C2H4S-4 <=> C4H6S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (66.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CtCsS -""", -) - -entry( - index = 2818, - label = "C7H7S + C2H4S-4 <=> C7H8S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (68.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/H/CbS -""", -) - -entry( - index = 2819, - label = "C8H9S + C2H4S-4 <=> C8H10S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (17.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;C_rad/CbCsS -""", -) - -entry( - index = 2820, - label = "CHS + C2H4S-4 <=> CH2S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1190, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;CS_pri_rad -""", -) - -entry( - index = 2821, - label = "C2H4S-4 + C2H3S <=> C2H4S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (689, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;CS_rad/Cs -""", -) - -entry( - index = 2822, - label = "CHS2 + C2H4S-4 <=> CH2S2 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (527, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;CS_rad/S -""", -) - -entry( - index = 2823, - label = "H + CH2S2-2 <=> H2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (10800, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;H_rad -""", -) - -entry( - index = 2824, - label = "CH2S2-2 + CH3_r3 <=> CH4b + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (195, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_methyl -""", -) - -entry( - index = 2825, - label = "CH2S2-2 + C2H5 <=> C2H6 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.64, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cs -""", -) - -entry( - index = 2826, - label = "CH2S2-2 + C3H7 <=> C3H8 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (10.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/NonDeC -""", -) - -entry( - index = 2827, - label = "CH2S2-2 + C4H9-4 <=> iC4H10b + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (25.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/Cs3 -""", -) - -entry( - index = 2828, - label = "C2H3 + CH2S2-2 <=> C2H4 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (258, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cd_pri_rad -""", -) - -entry( - index = 2829, - label = "CH2S2-2 + C3H5-2 <=> C3H6-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (67, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeC -""", -) - -entry( - index = 2830, - label = "CH2S2-2 + C4H5-3 <=> C4H6-4 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (91.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cd_rad/Cd -""", -) - -entry( - index = 2831, - label = "C4H3 + CH2S2-2 <=> C4H4 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (16.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cd_rad/Ct -""", -) - -entry( - index = 2832, - label = "CH2S2-2 + C3H5 <=> C3H6 + CHS2-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (18.72, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cd -""", -) - -entry( - index = 2833, - label = "CH2S2-2 + C4H7-4 <=> C4H8-4 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.57, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (15.0624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCs -""", -) - -entry( - index = 2834, - label = "CH2S2-2 + C5H9-5 <=> C5H10-3 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.602, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CdCs2 -""", -) - -entry( - index = 2835, - label = "CH2S2-2 + C5H7-2 <=> C5H8-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.14, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdCd -""", -) - -entry( - index = 2836, - label = "CH2S2-2 + C6H9 <=> C6H10 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0381, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (44.3504, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CdCdCs -""", -) - -entry( - index = 2837, - label = "C3H3-2 + CH2S2-2 <=> C3H4 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (10.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Ct -""", -) - -entry( - index = 2838, - label = "C4H5-5 + CH2S2-2 <=> C4H6 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.36, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCs -""", -) - -entry( - index = 2839, - label = "C5H7-3 + CH2S2-2 <=> C5H8 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.475, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CtCs2 -""", -) - -entry( - index = 2840, - label = "C5H3 + CH2S2-2 <=> C5H4 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.436, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtCt -""", -) - -entry( - index = 2841, - label = "C6H5-2 + CH2S2-2 <=> C6H6-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0214, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (35.1456, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CtCtCs -""", -) - -entry( - index = 2842, - label = "CH2S2-2 + C6H5 <=> C6H6 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (360, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cb_rad -""", -) - -entry( - index = 2843, - label = "CH2S2-2 + C7H7 <=> C7H8 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.48, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H2/Cb -""", -) - -entry( - index = 2844, - label = "CH2S2-2 + C8H9 <=> C8H10 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.621, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbCs -""", -) - -entry( - index = 2845, - label = "CH2S2-2 + C9H11 <=> C9H12 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.162, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CbCs2 -""", -) - -entry( - index = 2846, - label = "CH3S-2 + CH2S2-2 <=> CH3SH_r2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.42, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H2/S -""", -) - -entry( - index = 2847, - label = "C2H5S + CH2S2-2 <=> C2H6S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.91, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CsS -""", -) - -entry( - index = 2848, - label = "C3H7S + CH2S2-2 <=> C3H8S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.15, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/Cs2S -""", -) - -entry( - index = 2849, - label = "CH2S2-2 + C2H3S-2 <=> C2H4S-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.38, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H2/CS -""", -) - -entry( - index = 2850, - label = "CH2S2-2 + C3H5S <=> C3H6S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.69, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSCs -""", -) - -entry( - index = 2851, - label = "CH2S2-2 + C4H7S <=> C4H8S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (45.1872, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CSCs2 -""", -) - -entry( - index = 2852, - label = "C2H3S-3 + CH2S2-2 <=> C2H4S-3 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (27.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cd_rad/NonDeS -""", -) - -entry( - index = 2853, - label = "CH2S2-2 + C3H3S <=> C3H4S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (95.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;Cd_rad/CS -""", -) - -entry( - index = 2854, - label = "C3H5S-2 + CH2S2-2 <=> C3H6S-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.845, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CdS -""", -) - -entry( - index = 2855, - label = "C4H7S-2 + CH2S2-2 <=> C4H8S-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.124, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CdCsS -""", -) - -entry( - index = 2856, - label = "C2H3S2 + CH2S2-2 <=> C2H4S2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.12, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (60.2496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CSS -""", -) - -entry( - index = 2857, - label = "C3H5S2 + CH2S2-2 <=> C3H6S2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.52, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (63.5968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CSCsS -""", -) - -entry( - index = 2858, - label = "C3H3S-2 + CH2S2-2 <=> C3H4S-2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.57, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.2464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CtS -""", -) - -entry( - index = 2859, - label = "C4H5S + CH2S2-2 <=> C4H6S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.319, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CtCsS -""", -) - -entry( - index = 2860, - label = "C7H7S + CH2S2-2 <=> C7H8S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.571, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/H/CbS -""", -) - -entry( - index = 2861, - label = "C8H9S + CH2S2-2 <=> C8H10S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0945, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;C_rad/CbCsS -""", -) - -entry( - index = 2862, - label = "CHS + CH2S2-2 <=> CH2S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (535, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;CS_pri_rad -""", -) - -entry( - index = 2863, - label = "CH2S2-2 + C2H3S <=> C2H4S + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (206, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;CS_rad/Cs -""", -) - -entry( - index = 2864, - label = "CHS2 + CH2S2-2 <=> CH2S2 + CHS2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (35.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-9.2048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/CS;CS_rad/S -""", -) - -entry( - index = 2865, - label = "H + C2H2S <=> H2 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (24300, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;H_rad -""", -) - -entry( - index = 2866, - label = "C2H2S + CH3_r3 <=> CH4b + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (438, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_methyl -""", -) - -entry( - index = 2867, - label = "C2H2S + C2H5 <=> C2H6 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (21, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cs -""", -) - -entry( - index = 2868, - label = "C2H2S + C3H7 <=> C3H8 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (28.7, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/NonDeC -""", -) - -entry( - index = 2869, - label = "C2H2S + C4H9-4 <=> iC4H10b + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (74, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs3 -""", -) - -entry( - index = 2870, - label = "C2H2S + C2H3 <=> C2H4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (577, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cd_pri_rad -""", -) - -entry( - index = 2871, - label = "C2H2S + C3H5-2 <=> C3H6-2 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (163, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeC -""", -) - -entry( - index = 2872, - label = "C2H2S + C4H5-3 <=> C4H6-4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (205, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Cd -""", -) - -entry( - index = 2873, - label = "C2H2S + C4H3 <=> C4H4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (36.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cd_rad/Ct -""", -) - -entry( - index = 2874, - label = "C2H2S + C3H5 <=> C3H6 + C2HS", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (306, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cd -""", -) - -entry( - index = 2875, - label = "C2H2S + C4H7-4 <=> C4H8-4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (98.3, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCs -""", -) - -entry( - index = 2876, - label = "C2H2S + C5H9-5 <=> C5H10-3 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (11.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCs2 -""", -) - -entry( - index = 2877, - label = "C2H2S + C5H7-2 <=> C5H8-2 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (135, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CdCd -""", -) - -entry( - index = 2878, - label = "C2H2S + C6H9 <=> C6H10 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.89, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/CdCdCs -""", -) - -entry( - index = 2879, - label = "C3H3-2 + C2H2S <=> C3H4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (82.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Ct -""", -) - -entry( - index = 2880, - label = "C2H2S + C4H5-5 <=> C4H6 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (19.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCs -""", -) - -entry( - index = 2881, - label = "C2H2S + C5H7-3 <=> C5H8 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.26, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCs2 -""", -) - -entry( - index = 2882, - label = "C5H3 + C2H2S <=> C5H4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (11.3, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CtCt -""", -) - -entry( - index = 2883, - label = "C6H5-2 + C2H2S <=> C6H6-2 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.603, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/CtCtCs -""", -) - -entry( - index = 2884, - label = "C2H2S + C6H5 <=> C6H6 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (807, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cb_rad -""", -) - -entry( - index = 2885, - label = "C2H2S + C7H7 <=> C7H8 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (106, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/Cb -""", -) - -entry( - index = 2886, - label = "C2H2S + C8H9 <=> C8H10 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (11, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CbCs -""", -) - -entry( - index = 2887, - label = "C2H2S + C9H11 <=> C9H12 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/CbCs2 -""", -) - -entry( - index = 2888, - label = "C2H2S + CH3S-2 <=> CH3SH_r2 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (68.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/S -""", -) - -entry( - index = 2889, - label = "C2H2S + C2H5S <=> C2H6S + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (99.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CsS -""", -) - -entry( - index = 2890, - label = "C2H2S + C3H7S <=> C3H8S + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (20.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/Cs2S -""", -) - -entry( - index = 2891, - label = "C2H2S + C2H3S-2 <=> C2H4S-2 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (31, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H2/CS -""", -) - -entry( - index = 2892, - label = "C2H2S + C3H5S <=> C3H6S + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (16.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/H/CSCs -""", -) - -entry( - index = 2893, - label = "C2H2S + C4H7S <=> C4H8S + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.45, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;C_rad/CSCs2 -""", -) - -entry( - index = 2894, - label = "C2H2S + C2H3S-3 <=> C2H4S-3 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (421, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cd_rad/NonDeS -""", -) - -entry( - index = 2895, - label = "C2H2S + C3H3S <=> C3H4S + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (214, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;Cd_rad/CS -""", -) - -entry( - index = 2896, - label = "H + C6H6S <=> H2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (19300, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;H_rad -""", -) - -entry( - index = 2897, - label = "C6H6S + CH3_r3 <=> CH4b + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (348, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_methyl -""", -) - -entry( - index = 2898, - label = "C6H6S + C2H5 <=> C2H6 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (23.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cs -""", -) - -entry( - index = 2899, - label = "C6H6S + C3H7 <=> C3H8 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (44.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/NonDeC -""", -) - -entry( - index = 2900, - label = "C6H6S + C4H9-4 <=> iC4H10b + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (158, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs3 -""", -) - -entry( - index = 2901, - label = "C2H3 + C6H6S <=> C2H4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (458, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cd_pri_rad -""", -) - -entry( - index = 2902, - label = "C6H6S + C3H5-2 <=> C3H6-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (180, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeC -""", -) - -entry( - index = 2903, - label = "C6H6S + C4H5-3 <=> C4H6-4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (163, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Cd -""", -) - -entry( - index = 2904, - label = "C4H3 + C6H6S <=> C4H4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (28.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-4.6024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cd_rad/Ct -""", -) - -entry( - index = 2905, - label = "C6H6S + C3H5 <=> C3H6 + C6H5S", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (272, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cd -""", -) - -entry( - index = 2906, - label = "C6H6S + C4H7-4 <=> C4H8-4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (122, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCs -""", -) - -entry( - index = 2907, - label = "C6H6S + C5H9-5 <=> C5H10-3 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (19.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCs2 -""", -) - -entry( - index = 2908, - label = "C6H6S + C5H7-2 <=> C5H8-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (136, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (42.6768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdCd -""", -) - -entry( - index = 2909, - label = "C6H6S + C6H9 <=> C6H10 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.83, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (41.4216, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCdCs -""", -) - -entry( - index = 2910, - label = "C3H3-2 + C6H6S <=> C3H4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (182, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (12.9704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Ct -""", -) - -entry( - index = 2911, - label = "C4H5-5 + C6H6S <=> C4H6 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (59.9, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCs -""", -) - -entry( - index = 2912, - label = "C5H7-3 + C6H6S <=> C5H8 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (18.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCs2 -""", -) - -entry( - index = 2913, - label = "C5H3 + C6H6S <=> C5H4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (69.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtCt -""", -) - -entry( - index = 2914, - label = "C6H5-2 + C6H6S <=> C6H6-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.14, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCtCs -""", -) - -entry( - index = 2915, - label = "C6H6S + C6H5 <=> C6H6 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (641, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cb_rad -""", -) - -entry( - index = 2916, - label = "C6H6S + C7H7 <=> C7H8 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (94.3, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/Cb -""", -) - -entry( - index = 2917, - label = "C6H6S + C8H9 <=> C8H10 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (13.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbCs -""", -) - -entry( - index = 2918, - label = "C6H6S + C9H11 <=> C9H12 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.34, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCs2 -""", -) - -entry( - index = 2919, - label = "CH3S-2 + C6H6S <=> CH3SH_r2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (52.1, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/S -""", -) - -entry( - index = 2920, - label = "C2H5S + C6H6S <=> C2H6S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (105, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CsS -""", -) - -entry( - index = 2921, - label = "C3H7S + C6H6S <=> C3H8S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (30.7, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/Cs2S -""", -) - -entry( - index = 2922, - label = "C6H6S + C2H3S-2 <=> C2H4S-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (87.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (28.0328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H2/CS -""", -) - -entry( - index = 2923, - label = "C6H6S + C3H5S <=> C3H6S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (65.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (33.0536, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSCs -""", -) - -entry( - index = 2924, - label = "C6H6S + C4H7S <=> C4H8S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (40.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (39.748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCs2 -""", -) - -entry( - index = 2925, - label = "C2H3S-3 + C6H6S <=> C2H4S-3 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (320, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cd_rad/NonDeS -""", -) - -entry( - index = 2926, - label = "C6H6S + C3H3S <=> C3H4S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (170, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;Cd_rad/CS -""", -) - -entry( - index = 2927, - label = "C3H5S-2 + C6H6S <=> C3H6S-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (81.5, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CdS -""", -) - -entry( - index = 2928, - label = "C4H7S-2 + C6H6S <=> C4H8S-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (18, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CdCsS -""", -) - -entry( - index = 2929, - label = "C2H3S2 + C6H6S <=> C2H4S2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (229, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CSS -""", -) - -entry( - index = 2930, - label = "C3H5S2 + C6H6S <=> C3H6S2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (84.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CSCsS -""", -) - -entry( - index = 2931, - label = "C3H3S-2 + C6H6S <=> C3H4S-2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (175, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (22.5936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CtS -""", -) - -entry( - index = 2932, - label = "C4H5S + C6H6S <=> C4H6S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (53.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CtCsS -""", -) - -entry( - index = 2933, - label = "C7H7S + C6H6S <=> C7H8S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (55, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/H/CbS -""", -) - -entry( - index = 2934, - label = "C8H9S + C6H6S <=> C8H10S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (13.7, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;C_rad/CbCsS -""", -) - -entry( - index = 2935, - label = "CHS + C6H6S <=> CH2S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (953, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;CS_pri_rad -""", -) - -entry( - index = 2936, - label = "C6H6S + C2H3S <=> C2H4S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (553, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;CS_rad/Cs -""", -) - -entry( - index = 2937, - label = "CHS2 + C6H6S <=> CH2S2 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (423, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;CS_rad/S -""", -) - -entry( - index = 2938, - label = "H + HSSH_r12 <=> H2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (44400, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;H_rad -""", -) - -entry( - index = 2939, - label = "HSSH_r12 + CH3_r3 <=> CH4b + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (800, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_methyl -""", -) - -entry( - index = 2940, - label = "HSSH_r12 + C2H5 <=> C2H6 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (72.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cs -""", -) - -entry( - index = 2941, - label = "HSSH_r12 + C3H7 <=> C3H8 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (188.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/NonDeC -""", -) - -entry( - index = 2942, - label = "HSSH_r12 + C4H9-4 <=> iC4H10b + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (920, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs3 -""", -) - -entry( - index = 2943, - label = "HSSH_r12 + C2H3 <=> C2H4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1054, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cd_pri_rad -""", -) - -entry( - index = 2944, - label = "HSSH_r12 + C3H5-2 <=> C3H6-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (564, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeC -""", -) - -entry( - index = 2945, - label = "HSSH_r12 + C4H5-3 <=> C4H6-4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (374, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Cd -""", -) - -entry( - index = 2946, - label = "C4H3 + HSSH_r12 <=> C4H4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (65.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/Ct -""", -) - -entry( - index = 2947, - label = "HSSH_r12 + C3H5 <=> C3H6 + HSS_r3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (576, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cd -""", -) - -entry( - index = 2948, - label = "HSSH_r12 + C4H7-4 <=> C4H8-4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (352, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCs -""", -) - -entry( - index = 2949, - label = "HSSH_r12 + C5H9-5 <=> C5H10-3 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (78, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCs2 -""", -) - -entry( - index = 2950, - label = "HSSH_r12 + C5H7-2 <=> C5H8-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (264, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdCd -""", -) - -entry( - index = 2951, - label = "HSSH_r12 + C6H9 <=> C6H10 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (18.02, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCdCs -""", -) - -entry( - index = 2952, - label = "C3H3-2 + HSSH_r12 <=> C3H4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (478, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Ct -""", -) - -entry( - index = 2953, - label = "C4H5-5 + HSSH_r12 <=> C4H6 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (214, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCs -""", -) - -entry( - index = 2954, - label = "C5H7-3 + HSSH_r12 <=> C5H8 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (88.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCs2 -""", -) - -entry( - index = 2955, - label = "C5H3 + HSSH_r12 <=> C5H4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (208, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtCt -""", -) - -entry( - index = 2956, - label = "C6H5-2 + HSSH_r12 <=> C6H6-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (21, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (19.6648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCtCs -""", -) - -entry( - index = 2957, - label = "HSSH_r12 + C6H5 <=> C6H6 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1474, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-23.4304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cb_rad -""", -) - -entry( - index = 2958, - label = "HSSH_r12 + C7H7 <=> C7H8 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (198.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/Cb -""", -) - -entry( - index = 2959, - label = "HSSH_r12 + C8H9 <=> C8H10 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (39.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbCs -""", -) - -entry( - index = 2960, - label = "HSSH_r12 + C9H11 <=> C9H12 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (21, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-14.2256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCs2 -""", -) - -entry( - index = 2961, - label = "HSSH_r12 + CH3S-2 <=> CH3SH_r2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (119.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/S -""", -) - -entry( - index = 2962, - label = "HSSH_r12 + C2H5S <=> C2H6S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (328, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CsS -""", -) - -entry( - index = 2963, - label = "HSSH_r12 + C3H7S <=> C3H8S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (131, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/Cs2S -""", -) - -entry( - index = 2964, - label = "HSSH_r12 + C2H3S-2 <=> C2H4S-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (179, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H2/CS -""", -) - -entry( - index = 2965, - label = "HSSH_r12 + C3H5S <=> C3H6S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (183.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (17.5728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSCs -""", -) - -entry( - index = 2966, - label = "HSSH_r12 + C4H7S <=> C4H8S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (154.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCs2 -""", -) - -entry( - index = 2967, - label = "HSSH_r12 + C2H3S-3 <=> C2H4S-3 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (732, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/NonDeS -""", -) - -entry( - index = 2968, - label = "HSSH_r12 + C3H3S <=> C3H4S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (390, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;Cd_rad/CS -""", -) - -entry( - index = 2969, - label = "HSSH_r12 + C3H5S-2 <=> C3H6S-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (171.2, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CdS -""", -) - -entry( - index = 2970, - label = "HSSH_r12 + C4H7S-2 <=> C4H8S-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (51.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CdCsS -""", -) - -entry( - index = 2971, - label = "HSSH_r12 + C2H3S2 <=> C2H4S2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (466, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CSS -""", -) - -entry( - index = 2972, - label = "HSSH_r12 + C3H5S2 <=> C3H6S2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (234, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CSCsS -""", -) - -entry( - index = 2973, - label = "HSSH_r12 + C3H3S-2 <=> C3H4S-2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (456, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CtS -""", -) - -entry( - index = 2974, - label = "C4H5S + HSSH_r12 <=> C4H6S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (190.8, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CtCsS -""", -) - -entry( - index = 2975, - label = "HSSH_r12 + C7H7S <=> C7H8S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (115.6, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/H/CbS -""", -) - -entry( - index = 2976, - label = "HSSH_r12 + C8H9S <=> C8H10S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (39.4, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-8.368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;C_rad/CbCsS -""", -) - -entry( - index = 2977, - label = "CHS + HSSH_r12 <=> CH2S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2200, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;CS_pri_rad -""", -) - -entry( - index = 2978, - label = "HSSH_r12 + C2H3S <=> C2H4S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1734, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/Cs -""", -) - -entry( - index = 2979, - label = "CHS2 + HSSH_r12 <=> CH2S2 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (968, 'cm^3/(mol*s)'), - n = 3.06, - Ea = (-10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;CS_rad/S -""", -) - -entry( - index = 2980, - label = "H2S_r + CH3S <=> CH3SH_r1 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1910, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;S_rad/NonDeC -""", -) - -entry( - index = 2981, - label = "H2S_r + C2H3S-4 <=> C2H4S-4 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (732, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;S_rad/Cd -""", -) - -entry( - index = 2982, - label = "H2S_r + C2HS <=> C2H2S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2980, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;S_rad/Ct -""", -) - -entry( - index = 2983, - label = "H2S_r + C6H5S <=> C6H6S + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (934, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;S_rad/Cb -""", -) - -entry( - index = 2984, - label = "HSS_r3 + H2S_r <=> HSSH_r12 + SH", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2740, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (43.9738, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S_pri;S_rad/NonDeS -""", -) - -entry( - index = 2985, - label = "SH + CH3SH_r1 <=> H2S_r + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (903, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;S_pri_rad -""", -) - -entry( - index = 2986, - label = "CH3SH_r1 + C2H3S-4 <=> C2H4S-4 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (675, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (35.7732, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cd -""", -) - -entry( - index = 2987, - label = "C2HS + CH3SH_r1 <=> C2H2S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (716, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (41.0032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Ct -""", -) - -entry( - index = 2988, - label = "CH3SH_r1 + C6H5S <=> C6H6S + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (537, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (28.2838, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;S_rad/Cb -""", -) - -entry( - index = 2989, - label = "HSS_r3 + CH3SH_r1 <=> HSSH_r12 + CH3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (557, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (67.3206, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeS -""", -) - -entry( - index = 2990, - label = "SH + C2H4S-4 <=> H2S_r + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (931, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;S_pri_rad -""", -) - -entry( - index = 2991, - label = "C2H4S-4 + CH3S <=> CH3SH_r1 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1810, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeC -""", -) - -entry( - index = 2992, - label = "C2HS + C2H4S-4 <=> C2H2S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2110, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;S_rad/Ct -""", -) - -entry( - index = 2993, - label = "C2H4S-4 + C6H5S <=> C6H6S + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (682, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;S_rad/Cb -""", -) - -entry( - index = 2994, - label = "HSS_r3 + C2H4S-4 <=> HSSH_r12 + C2H3S-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (459, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cd;S_rad/NonDeS -""", -) - -entry( - index = 2995, - label = "SH + C2H2S <=> H2S_r + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (493, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;S_pri_rad -""", -) - -entry( - index = 2996, - label = "C2H2S + CH3S <=> CH3SH_r1 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (250, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeC -""", -) - -entry( - index = 2997, - label = "C2H2S + C2H3S-4 <=> C2H4S-4 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (275, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;S_rad/Cd -""", -) - -entry( - index = 2998, - label = "C2H2S + C6H5S <=> C6H6S + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (964, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;S_rad/Cb -""", -) - -entry( - index = 2999, - label = "HSS_r3 + C2H2S <=> HSSH_r12 + C2HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (351, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (33.0118, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Ct;S_rad/NonDeS -""", -) - -entry( - index = 3000, - label = "SH + C6H6S <=> H2S_r + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (199, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;S_pri_rad -""", -) - -entry( - index = 3001, - label = "C6H6S + CH3S <=> CH3SH_r1 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (241, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeC -""", -) - -entry( - index = 3002, - label = "C6H6S + C2H3S-4 <=> C2H4S-4 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (114, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;S_rad/Cd -""", -) - -entry( - index = 3003, - label = "C2HS + C6H6S <=> C2H2S + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1240, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (16.3176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;S_rad/Ct -""", -) - -entry( - index = 3004, - label = "HSS_r3 + C6H6S <=> HSSH_r12 + C6H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (384, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (39.0367, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/Cb;S_rad/NonDeS -""", -) - -entry( - index = 3005, - label = "SH + HSSH_r12 <=> H2S_r + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2880, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;S_pri_rad -""", -) - -entry( - index = 3006, - label = "HSSH_r12 + CH3S <=> CH3SH_r1 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1234, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-9.6232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeC -""", -) - -entry( - index = 3007, - label = "HSSH_r12 + C2H3S-4 <=> C2H4S-4 + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (380, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cd -""", -) - -entry( - index = 3008, - label = "C2HS + HSSH_r12 <=> C2H2S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2220, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-1.2552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Ct -""", -) - -entry( - index = 3009, - label = "HSSH_r12 + C6H5S <=> C6H6S + HSS_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1896, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: S/H/NonDeS;S_rad/Cb -""", -) - -entry( - index = 3010, - label = "C3H3-2 + C2H4O-2 <=> C3H4 + C2H3O-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0065, 'cm^3/(mol*s)'), - n = 4.245, - Ea = (30.1248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), - ), - rank = 6, - shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = -u""" -SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) - -Converted to training reaction from rate rule: O/H/OneDe;C_rad/H2/Ct -""", -) - -entry( - index = 3011, - label = "C3H4-1 + C2H3O-3 <=> C2H4O-2 + C3H3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0084, 'cm^3/(mol*s)'), - n = 4.36, - Ea = (103.257, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), - ), - rank = 6, - shortDesc = u"""CBS-QB3 (RRHO), SSM""", - longDesc = -u""" -SSM CBS-QB3 calculations for propargyl + vinylalcohol (RRHO approximation) - -Converted to training reaction from rate rule: Cd_Cdd/H2;O_rad/Cd\H_Cd\H2 -""", -) - -entry( - index = 3012, - label = "OH + C2H4O <=> H2O + C2H3O", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2e+06, 'cm^3/(mol*s)'), - n = 1.8, - Ea = (-5.4392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), - ), - rank = 11, - shortDesc = u"""NIST SSM""", - longDesc = -u""" -NIST CH3CHO + OH = CH3CO + H2O rate coefficient ref: DOI: 10.1016/S0082-0784(96)80252-9 -Most estimates seem to be ~ 3E+12 for 200-350 K range - -Converted to training reaction from rate rule: CO/H/Cs;O_pri_rad -""", -) - -entry( - index = 3013, - label = "H2O2 + C2H3O <=> C2H4O + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.66e-06, 'cm^3/(mol*s)'), - n = 5.09, - Ea = (164.32, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = -u""" -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, - -Converted to training reaction from rate rule: H2O2;CO_rad/Cs -""", -) - -entry( - index = 3014, - label = "H2O2 + C3H5O <=> C3H6O + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.24e-11, 'cm^3/(mol*s)'), - n = 6.525, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = -u""" -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, - -Converted to training reaction from rate rule: H2O2;C_rad/H/CO/Cs -""", -) - -entry( - index = 3015, - label = "H2O2 + C4H7O-7 <=> C4H8O-7 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.66e-07, 'cm^3/(mol*s)'), - n = 5.407, - Ea = (0.16736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 5, - shortDesc = u"""CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR""", - longDesc = -u""" -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, - -Converted to training reaction from rate rule: H2O2;C_rad/H/Cs\H2\CO/Cs -""", -) - -entry( - index = 3016, - label = "H2O2 + C3H7 <=> C3H8 + HO2_r3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.66e-07, 'cm^3/(mol*s)'), - n = 5.407, - Ea = (0.16736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""Same as C_rad/H/Cs\H2\CO/Cs H2O2""", - longDesc = -u""" -CCSD(T)/CBS//M08-HX/maug-cc-pVTZ MSTOR. -ref: Role of conformational structures and torsional anharmonicity in controlling chemical reaction rates and -relative yields: butanal + HO2 reactions -Refitted from four parameter fits to three parameters fits, - -Converted to training reaction from rate rule: H2O2;C_rad/H/NonDeC -""", -) - -entry( - index = 3017, - label = "OH + C4H8-4 <=> H2O + C4H7-4", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (67, 'cm^3/(mol*s)'), - n = 3.475, - Ea = (-11.7152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = -u""" -Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -s-allylic site from 1-Butene + OH ref: DOI: 10.1021/jp1062786 - -Converted to training reaction from rate rule: C/H2/CdCs;O_pri_rad -""", -) - -entry( - index = 3018, - label = "OH + C4H8-2 <=> H2O + C4H7-2", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (12.18, 'cm^3/(mol*s)'), - n = 3.774, - Ea = (-6.23416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = -u""" -Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of 2-butene ref: DOI: 10.1021/jp1062786 - -Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;O_pri_rad -""", -) - -entry( - index = 3019, - label = "OH + C4H8 <=> H2O + C4H7", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (12, 'cm^3/(mol*s)'), - n = 3.594, - Ea = (-4.47688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""CCSD(T)/6-311++G(d,p)""", - longDesc = -u""" -Kinetics of Hydrogen Abstraction Reactions of Butene Isomers by OH Radical -p-allylic site of iso-butene ref: DOI: 10.1021/jp1062786 - -Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;O_pri_rad -""", -) - -entry( - index = 3020, - label = "H + H2 <=> H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (39.3296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Dean, A. M. [118]""", - longDesc = -u""" -[118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. - -Degeneracy not recalculated - -Converted to training reaction from rate rule: X_H;H_rad -""", -) - -entry( - index = 3021, - label = "OH + H2O <=> H2O + OH_p23", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.417e-07, 'cm^3/(mol*s)'), - n = 5.48, - Ea = (1.14642, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (700, 'K'), - ), - rank = 6, - shortDesc = u"""Masgrau et al. [141] Transition state theory.""", - longDesc = -u""" -[141] Masgrau, L.; Gonzalez-Lafont, A.; Lluch, J.M. J. Phys. Chem. A. 1999, 103, 1044. -H2O + OH --> OH + H2O . C.D.W refitted their k(T) to get A, n, and Ea, and divided original rate expression by 2, to get rate expression per H atom. - -pg 1050, Table 4, Section: HO + HOH = HOH + OH(1), Column k_ab_CVT/SCT - -MRH computed modified Arrhenius parameters using least-squares regression: ln(k) = ln(A) + n*ln(T) - (E/R)*(1/T) - -E: Multiplied (E/R) expression by 1.987e-3 - -A: exp(ln(A)), multiplied by 6.02e23 (to convert /molecule to /mol) and divided by 2 (to get rate per H atom) - -Certified by MRH on 7Aug2009 - -Degeneracy not recalculated - -Converted to training reaction from rate rule: O_pri;O_pri_rad -""", -) - -entry( - index = 3022, - label = "HO2_r3 + H2O2 <=> H2O2 + HO2_r3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.092, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, - Ea = (27.7399, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 536.""", - longDesc = -u""" -Rxn family nodes: H2O2 + O_rad/NonDeO - -The rate coefficient for this node was taken from node 536 (H2O2 + OOCH3) -by analogy: HOOH + *O-O-R. Discussed with MRH. - -Degeneracy not recalculated - -Converted to training reaction from rate rule: H2O2;O_rad/NonDeO -""", -) - -entry( - index = 3023, - label = "H + H2 <=> H2 + H", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.472, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (23.012, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: H2;H_rad -""", -) - -entry( - index = 3024, - label = "CH3_r3 + CH4b <=> CH4b + CH3_p23", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00518, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C_methane;C_methyl -""", -) - -entry( - index = 3025, - label = "C2H5 + C2H6 <=> C2H6 + C2H5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00092, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.4928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H3/Cs;C_rad/H2/Cs -""", -) - -entry( - index = 3026, - label = "C3H7 + C3H8 <=> C3H8 + C3H7", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000865, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (31.38, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/NonDeC;C_rad/H/NonDeC -""", -) - -entry( - index = 3027, - label = "C4H9-4 + iC4H10b <=> iC4H10b + C4H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000542, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/Cs3;C_rad/Cs3 -""", -) - -entry( - index = 3028, - label = "C3H5 + C3H6 <=> C3H6 + C3H5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H3/Cd;C_rad/H2/Cd -""", -) - -entry( - index = 3029, - label = "C4H7-4 + C4H8-4 <=> C4H8-4 + C4H7-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00229, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CdCs;C_rad/H/CdCs -""", -) - -entry( - index = 3030, - label = "C5H9-5 + C5H10-3 <=> C5H10-3 + C5H9-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000119, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/Cs2Cd;C_rad/CdCs2 -""", -) - -entry( - index = 3031, - label = "C5H8-2 + C5H7-2 <=> C5H8-2 + C5H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000391, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/CdCd -""", -) - -entry( - index = 3032, - label = "C6H9 + C6H10 <=> C6H10 + C6H9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.92e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/CdCd;C_rad/CdCdCs -""", -) - -entry( - index = 3033, - label = "C3H4 + C3H3-2 <=> C3H4 + C3H3-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00571, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (48.9528, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H3/Ct;C_rad/H2/Ct -""", -) - -entry( - index = 3034, - label = "C4H6 + C4H5-5 <=> C4H6 + C4H5-5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00166, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (39.3296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CtCs;C_rad/H/CtCs -""", -) - -entry( - index = 3035, - label = "C5H7-3 + C5H8 <=> C5H8 + C5H7-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000324, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/Cs2Ct;C_rad/CtCs2 -""", -) - -entry( - index = 3036, - label = "C5H3 + C5H4 <=> C5H4 + C5H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00403, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CtCt;C_rad/H/CtCt -""", -) - -entry( - index = 3037, - label = "C6H6-2 + C6H5-2 <=> C6H6-2 + C6H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.1e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (17.9912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/CtCt;C_rad/CtCtCs -""", -) - -entry( - index = 3038, - label = "C7H7 + C7H8 <=> C7H8 + C7H7", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00342, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.6472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H3/Cb;C_rad/H2/Cb -""", -) - -entry( - index = 3039, - label = "C8H9 + C8H10 <=> C8H10 + C8H9", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00095, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (41.84, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H2/CbCs;C_rad/H/CbCs -""", -) - -entry( - index = 3040, - label = "C9H11 + C9H12 <=> C9H12 + C9H11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.08e-06, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: C/H/Cs2Cb;C_rad/CbCs2 -""", -) - -entry( - index = 3041, - label = "C2H3 + C2H4 <=> C2H4 + C2H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00925, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (25.5224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd_pri;Cd_pri_rad -""", -) - -entry( - index = 3042, - label = "C3H5-2 + C3H6-2 <=> C3H6-2 + C3H5-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00556, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd/H/NonDeC;Cd_rad/NonDeC -""", -) - -entry( - index = 3043, - label = "C4H5-3 + C4H6-4 <=> C4H6-4 + C4H5-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0043, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd/H/Cd;Cd_rad/Cd -""", -) - -entry( - index = 3044, - label = "C6H5 + C6H6 <=> C6H6 + C6H5", - degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0864, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: Cb_H;Cb_rad -""", -) - -entry( - index = 3045, - label = "C3H3 + C3H4-1 <=> C3H4-1 + C3H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0308, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd_Cdd/H2;Cd_Cdd_rad/H -""", -) - -entry( - index = 3046, - label = "CH3S-2 + CH3SH_r2 <=> CH3SH_r2 + CH3S-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000139, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H3/S;C_rad/H2/S -""", -) - -entry( - index = 3047, - label = "C4H3 + C4H4 <=> C4H4 + C4H3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000816, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd/H/Ct;Cd_rad/Ct -""", -) - -entry( - index = 3048, - label = "C2H5S + C2H6S <=> C2H6S + C2H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000844, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CsS;C_rad/H/CsS -""", -) - -entry( - index = 3049, - label = "C3H7S + C3H8S <=> C3H8S + C3H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000162, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/Cs2S;C_rad/Cs2S -""", -) - -entry( - index = 3050, - label = "C2H3S-2 + C2H4S-2 <=> C2H4S-2 + C2H3S-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00281, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (80.7512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H3/CS;C_rad/H2/CS -""", -) - -entry( - index = 3051, - label = "C3H5S + C3H6S <=> C3H6S + C3H5S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00289, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CSCs;C_rad/H/CSCs -""", -) - -entry( - index = 3052, - label = "C4H7S + C4H8S <=> C4H8S + C4H7S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000273, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (29.7064, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/Cs2CS;C_rad/CSCs2 -""", -) - -entry( - index = 3053, - label = "C2H3S-3 + C2H4S-3 <=> C2H4S-3 + C2H3S-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00297, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (-15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd/H/NonDeS;Cd_rad/NonDeS -""", -) - -entry( - index = 3054, - label = "C3H3S + C3H4S <=> C3H4S + C3H3S", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.051, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: Cd/H/CS;Cd_rad/CS -""", -) - -entry( - index = 3055, - label = "C3H5S-2 + C3H6S-2 <=> C3H6S-2 + C3H5S-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00134, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (33.472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CdS;C_rad/H/CdS -""", -) - -entry( - index = 3056, - label = "C3H5S2 + C3H6S2 <=> C3H6S2 + C3H5S2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000174, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.5848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/CSCsS;C_rad/CSCsS -""", -) - -entry( - index = 3057, - label = "C2H3S2 + C2H4S2 <=> C2H4S2 + C2H3S2", + label = "H + C4H10O-10 <=> H2 + C4H9O-10", degeneracy = 1.0, kinetics = Arrhenius( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), + A = (5760, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (14.644, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + rank = 5, + shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CSS;C_rad/H/CSS """, ) entry( - index = 3058, - label = "C3H3S-2 + C3H4S-2 <=> C3H4S-2 + C3H3S-2", - degeneracy = 1.0, + index = 770, + label = "H + C2H6 <=> H2 + C2H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), + A = (6180, 'cm^3/(mol*s)'), + n = 3.24, + Ea = (29.7064, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtS """, ) entry( - index = 3059, - label = "C4H6S + C4H5S <=> C4H6S + C4H5S", - degeneracy = 1.0, + index = 771, + label = "CH3_r3 + C2H6 <=> CH4_p23 + C2H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (0.000354, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.0416, 'kJ/mol'), + A = (4.488e-05, 'cm^3/(mol*s)'), + n = 4.99, + Ea = (33.472, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCsS """, ) entry( - index = 3060, - label = "C7H7S + C7H8S <=> C7H8S + C7H7S", - degeneracy = 2.0, + index = 772, + label = "C4H10O-10 + CH3_r3 <=> CH4_p23 + C4H9O-10", + degeneracy = 1.0, kinetics = Arrhenius( - A = (0.000424, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), + A = (0.0146, 'cm^3/(mol*s)'), + n = 4.47, + Ea = (30.1248, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = u""" -Converted to training reaction from rate rule: C/H2/CbS;C_rad/H/CbS """, ) entry( - index = 3061, - label = "C8H9S + C8H10S <=> C8H10S + C8H9S", + index = 773, + label = "C5H12O + CH3_r3 <=> CH4_p23 + C5H11O", degeneracy = 1.0, kinetics = Arrhenius( - A = (2.7e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.092, 'kJ/mol'), + A = (0.0719, 'cm^3/(mol*s)'), + n = 3.96, + Ea = (32.175, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = u""" -Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS +Value for ipentanol, x3 lower mainly because of gamma O restricting rotation of abstracting methyl """, ) entry( - index = 3062, - label = "CHS + CH2S <=> CH2S + CHS", - degeneracy = 1.0, + index = 774, + label = "C2H6O + CH3_r3 <=> CH4_p23 + C2H5O", + degeneracy = 2.0, kinetics = Arrhenius( - A = (0.0548, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), + A = (0.00248, 'cm^3/(mol*s)'), + n = 4.44, + Ea = (18.828, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + shortDesc = u"""iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: CS_pri;CS_pri_rad """, ) entry( - index = 3063, - label = "C2H4S + C2H3S <=> C2H4S + C2H3S", - degeneracy = 1.0, + index = 775, + label = "C2H3 + C2H6 <=> C2H4 + C2H5", + degeneracy = 6.0, kinetics = Arrhenius( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.1664, 'kJ/mol'), + A = (0.00108, 'cm^3/(mol*s)'), + n = 4.55, + Ea = (14.644, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + rank = 5, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cs """, ) entry( - index = 3064, - label = "CHS2 + CH2S2 <=> CH2S2 + CHS2", - degeneracy = 1.0, + index = 776, + label = "C2H3 + C2H6O <=> C2H4 + C2H5O", + degeneracy = 2.0, kinetics = Arrhenius( - A = (0.00677, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), + A = (0.052, 'cm^3/(mol*s)'), + n = 3.9, + Ea = (3.59824, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + rank = 6, + shortDesc = u"""SSM CBS-QB3 with 1-dHR corrections""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/S +Converted to training reaction from rate rule: C/H2/CsO;Cd_Cd\H2_pri_rad """, ) entry( - index = 3065, - label = "C3H3S-3 + C3H4S-3 <=> C3H4S-3 + C3H3S-3", + index = 777, + label = "C4H10O-10 + O_rad <=> HO + C4H9O-10", degeneracy = 1.0, kinetics = Arrhenius( - A = (0.00797, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), + A = (78000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (27.5672, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + rank = 11, + shortDesc = u"""iso-butane + O = OH + tert-C4H9""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cd +Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_atom_triplet """, ) entry( - index = 3066, - label = "C3H2S + C3HS <=> C3H2S + C3HS", - degeneracy = 1.0, + index = 778, + label = "C4H10O-11 + O_rad <=> HO + C4H9O-11", + degeneracy = 2.0, kinetics = Arrhenius( - A = (0.0268, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), + A = (145000, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (30.9286, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for C--H--C abstractions, Aaron Vandeputte""", - longDesc = + rank = 11, + shortDesc = u"""C2H5OH+O=OH+CH3CHOH""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Ct +Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet """, ) entry( - index = 3067, - label = "SH + H2S_r <=> H2S_r + SH", - degeneracy = 1.0, + index = 780, + label = "H2O2 + C4H9O-10 <=> C4H10O-10 + HO2_r3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (301, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (18.4096, 'kJ/mol'), + A = (2.91, 'cm^3/(mol*s)'), + n = 3.31, + Ea = (10.6746, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + rank = 11, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: S_pri;S_pri_rad +Converted to training reaction from rate rule: H2O2;C_rad/Cs2/Cs\O """, ) entry( - index = 3068, - label = "CH3SH_r1 + CH3S <=> CH3SH_r1 + CH3S", - degeneracy = 1.0, + index = 781, + label = "H2O2 + C2H5O <=> C2H6O + HO2_r3", + degeneracy = 2.0, kinetics = Arrhenius( - A = (668, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (7.5312, 'kJ/mol'), + A = (57, 'cm^3/(mol*s)'), + n = 3.04, + Ea = (7.3132, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + rank = 11, + shortDesc = u"""SSM CBS-QB3 without 1-dHR corrections""", + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeC +Converted to training reaction from rate rule: H2O2;C_rad/H/CsO """, ) entry( - index = 3069, - label = "C2H4S-4 + C2H3S-4 <=> C2H4S-4 + C2H3S-4", - degeneracy = 1.0, + index = 782, + label = "C3H8O-4 + O_rad <=> HO + C3H7O-4", + degeneracy = 2.0, kinetics = Arrhenius( - A = (789, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (7.9496, 'kJ/mol'), + A = (169, 'cm^3/(mol*s)'), + n = 3.43, + Ea = (62.3897, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + rank = 11, + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: S/H/Cd;S_rad/Cd +Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_atom_triplet """, ) entry( - index = 3070, - label = "C2HS + C2H2S <=> C2H2S + C2HS", - degeneracy = 1.0, + index = 783, + label = "OH_r3 + C3H8O-4 <=> H2O_p23 + C3H7O-4", + degeneracy = 2.0, kinetics = Arrhenius( - A = (4210, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (12.1336, 'kJ/mol'), + A = (28.7, 'cm^3/(mol*s)'), + n = 3.42, + Ea = (-5.25092, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + rank = 5, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = u""" -Degeneracy not recalculated +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f -Converted to training reaction from rate rule: S/H/Ct;S_rad/Ct +Converted to training reaction from rate rule: C/H2/Cs/Cs\O;O_pri_rad """, ) entry( - index = 3071, - label = "C6H6S + C6H5S <=> C6H6S + C6H5S", - degeneracy = 1.0, + index = 784, + label = "OH_r3 + C4H10O-2 <=> H2O_p23 + C4H9O-2", + degeneracy = 2.0, kinetics = Arrhenius( - A = (189, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (12.1336, 'kJ/mol'), + A = (26, 'cm^3/(mol*s)'), + n = 3.44, + Ea = (-10.2173, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + rank = 5, + shortDesc = u"""CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", + longDesc = u""" -Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb +Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G +doi: 10.1021/jp310910f + +Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_pri_rad """, ) entry( - index = 3072, - label = "HSS_r3 + HSSH_r12 <=> HSSH_r12 + HSS_r3", - degeneracy = 1.0, + index = 785, + label = "C4H10O-2 + O_rad <=> HO + C4H9O-2", + degeneracy = 2.0, kinetics = Arrhenius( - A = (113, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (1.6736, 'kJ/mol'), + A = (169, 'cm^3/(mol*s)'), + n = 3.43, + Ea = (57.4045, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), - Tmax = (1500, 'K'), + Tmax = (2000, 'K'), ), - rank = 10, - shortDesc = u"""Group additivity method for S--H--S abstractions, Aaron Vandeputte""", - longDesc = + rank = 11, + longDesc = u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeS +Converted to training reaction from rate rule: C/H2/Cs/Cs\Cs|O;O_atom_triplet """, ) - + entry( index = 3073, label = "NO3 + C3H4 <=> C3H3-2_p + HNO3_p", @@ -63906,14 +16337,14 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser from 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Degeneracy not recalculated Converted to training reaction manually from rate rule: C/H3/Ct;InChI=1S/NO3/c2-1(3)4 """, ) - + entry( index = 3074, label = "HNO2 + H <=> H2_p + NO2_p", @@ -63928,7 +16359,7 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + H = H2 + NO2 (B&D #41a) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad """, @@ -63948,15 +16379,15 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + O = OH + NO2 (B&D #41b) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet """, ) - + entry( index = 3076, - label = "HNO2 + OH <=> H2O_p + NO2_p", + label = "HNO2 + OH_r3 <=> H2O_p23 + NO2_p", degeneracy = 1.0, kinetics = Arrhenius( A = (1.2e+06, 'cm^3/(mol*s)'), @@ -63968,15 +16399,15 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + OH = H2O + NO2 (B&D #41c) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad """, ) - + entry( index = 3077, - label = "HNO2 + CH3_r3 <=> CH4b + NO2_p", + label = "HNO2 + CH3_r3 <=> CH4_p23 + NO2_p", degeneracy = 1.0, kinetics = Arrhenius( A = (810000, 'cm^3/(mol*s)'), @@ -63988,12 +16419,12 @@ ), rank = 1, shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + CH3 = NO2 + CH4 (B&D #41d) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + longDesc = u""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl """, ) - + entry( index = 3078, label = "HNO2 + NH2_r3 <=> NH3_p23 + NO2_p", @@ -64007,8 +16438,8 @@ Tmax = (2000, 'K'), ), rank = 1, - shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + NH2 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", - longDesc = + shortDesc = u"""Added by Beat Buesser, value for reaction: HNO2 + NH2_r3 = NO2 + NH3 (B&D #413) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli""", + longDesc = u""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad """, @@ -64016,7 +16447,7 @@ entry( index = 3079, - label = "N2H3_r12 + NH2_r3 <=> H2NN(T)_p1 + NH3_p23", + label = "N2H3_r12 + NH2_r3 <=> H2N2-3 + NH3_p23", degeneracy = 1, kinetics = Arrhenius(A=(1.65e+00, 'cm^3/(mol*s)'), n=3.41, Ea=(-4.0, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'), @@ -64034,7 +16465,7 @@ entry( index = 3080, - label = "H2NN(T)_r3 + NH3_r <=> N2H3_p23 + NH2_p1", + label = "H2NN(T)_r3 + NH3_r12 <=> N2H3_p23 + NH2_p1", degeneracy = 3, kinetics = Arrhenius(A=(7.14e+00, 'cm^3/(mol*s)'), n=3.59, Ea=(81.1, 'kJ/mol'), T0=(1, 'K'), Tmin=(300, 'K'), Tmax=(3000, 'K'), diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 449cdc739b..516a83ed54 100755 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -1891,27 +1891,27 @@ """, ) -entry( - index = 76, - label = "C9H11-5 <=> C9H11-6", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], - title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', - journal = 'Physical Chemistry Chemical Physics', - volume = '20', - pages = '13191-13214 ', - year = '2018', - ), - referenceType = "theory", - rank = 5, - longDesc = -u""" -Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory -From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP -""", -) +#entry( +# index = 76, +# label = "C9H11-5 <=> C9H11-6", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(4.255e+12, 's^-1'), n=0.347, Ea=(57.413, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['Z. J. Buras', 'T.-C. Chu', 'A. Jamal', 'N. W. Yee', 'J. E. Middaugh', 'W. H. Green'], +# title = 'Phenyl radical + propene: a prototypical reaction surface for aromatic-catalyzed 1,2-hydrogen-migration and subsequent resonance-stabilized radical formation', +# journal = 'Physical Chemistry Chemical Physics', +# volume = '20', +# pages = '13191-13214 ', +# year = '2018', +# ), +# referenceType = "theory", +# rank = 5, +# longDesc = +#u""" +#Calculations done at G3(MP2,CC)//B3LYP/6-311G** level of theory +#From kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP +#""", +#) entry( index = 77, @@ -2231,28 +2231,28 @@ """, ) -entry( - index = 91, - label = "C10H11-7 <=> C10H11-8", - degeneracy = 1.0, - kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', - ), - referenceType = "theory", - rank = 5, - longDesc = -u""" -Calculations done at CBS-QB3 level of theory -From kinetics library: C10H11 -Taken from entry: pdt8 <=> pdt9 -""", -) +#entry( +# index = 91, +# label = "C10H11-7 <=> C10H11-8", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], +# title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', +# journal = 'Energy & Fuels', +# volume = '32(3)', +# pages = '3920-3934', +# year = '2018', +# ), +# referenceType = "theory", +# rank = 5, +# longDesc = +#u""" +#Calculations done at CBS-QB3 level of theory +#From kinetics library: C10H11 +#Taken from entry: pdt8 <=> pdt9 +#""", +#) entry( index = 92, @@ -2461,28 +2461,28 @@ """, ) -entry( - index = 101, - label = "C10H11-27 <=> C10H11-28", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], - title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', - journal = 'Energy & Fuels', - volume = '32(3)', - pages = '3920-3934', - year = '2018', - ), - referenceType = "theory", - rank = 5, - longDesc = -u""" -Calculations done at CBS-QB3 level of theory -From kinetics library: C10H11 -Taken from entry: pdt23 <=> pdt9 -""", -) +#entry( +# index = 101, +# label = "C10H11-27 <=> C10H11-28", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['A. J. Vervust', 'M. R. Djokic', 'S. S. Merchant', 'H.-H. Carstensen', 'A. E. Long', 'G. B. Marin', 'W. H. Green', 'K. M. Van Geem'], +# title = 'Detailed Experimental and Kinetic Modeling Study of Cyclopentadiene Pyrolysis in the Presence of Ethene', +# journal = 'Energy & Fuels', +# volume = '32(3)', +# pages = '3920-3934', +# year = '2018', +# ), +# referenceType = "theory", +# rank = 5, +# longDesc = +#u""" +#Calculations done at CBS-QB3 level of theory +#From kinetics library: C10H11 +#Taken from entry: pdt23 <=> pdt9 +#""", +#) entry( index = 102, @@ -3540,26 +3540,6 @@ """, ) -entry( - index = 150, - label = "C5H7 <=> C5H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.73e+10, 's^-1'), - n = 0.19, - Ea = (49.7896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess, i.e. 821""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_MS;multiplebond_intra;radadd_intra_cdsingle -""", -) - entry( index = 151, label = "C6H9-9 <=> C6H9-10", @@ -3580,26 +3560,6 @@ """, ) -entry( - index = 152, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.06e+08, 's^-1'), - n = 0.19, - Ea = (39.6643, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H -""", -) - entry( index = 153, label = "C_CCCCCJC <=> 3-methylcyclohexyl", @@ -3720,26 +3680,6 @@ """, ) -entry( - index = 159, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.88e+09, 's^-1'), - n = 0.19, - Ea = (30.334, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH -""", -) - entry( index = 160, label = "CC_CCCCCJ <=> 2-methylcyclohexyl", @@ -3880,26 +3820,6 @@ """, ) -entry( - index = 167, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.05e+10, 's^-1'), - n = 0.19, - Ea = (31.7147, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 168, label = "CC(C)_CCCCCJ <=> C8H15-3", @@ -4040,26 +3960,6 @@ """, ) -entry( - index = 175, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.67e+09, 's^-1'), - n = 0.19, - Ea = (39.0786, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 176, label = "C8H13-3 <=> C8H13-4", @@ -4200,26 +4100,6 @@ """, ) -entry( - index = 183, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.8e+10, 's^-1'), - n = 0.19, - Ea = (34.8527, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 184, label = "C9H15-7 <=> C9H15-8", @@ -4360,26 +4240,6 @@ """, ) -entry( - index = 191, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.48e+09, 's^-1'), - n = 0.19, - Ea = (45.4801, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 192, label = "C8H11-3 <=> C8H11-4", @@ -4520,26 +4380,6 @@ """, ) -entry( - index = 199, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.71e+10, 's^-1'), - n = 0.19, - Ea = (33.1791, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 200, label = "C9H13-7 <=> C9H13-8", @@ -4680,46 +4520,6 @@ """, ) -entry( - index = 207, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.12e+09, 's^-1'), - n = 0.19, - Ea = (42.3002, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH -""", -) - -entry( - index = 208, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.83e+10, 's^-1'), - n = 0.19, - Ea = (135.185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_cs2H -""", -) - entry( index = 209, label = "C_CCCJC <=> 3-methylcyclobutyl", @@ -4840,26 +4640,6 @@ """, ) -entry( - index = 215, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.91e+11, 's^-1'), - n = 0.19, - Ea = (125.897, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH -""", -) - entry( index = 216, label = "CC_CCCJ <=> 2-methylcyclobutyl", @@ -5000,26 +4780,6 @@ """, ) -entry( - index = 223, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.82e+12, 's^-1'), - n = 0.19, - Ea = (127.277, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 224, label = "CC(C)_CCCJ <=> C6H11-3", @@ -5161,31 +4921,11 @@ ) entry( - index = 231, - label = "C_CCCJ <=> cyclobutyl", + index = 232, + label = "C6H9-13 <=> C6H9-14", degeneracy = 1.0, kinetics = Arrhenius( - A = (3.98e+11, 's^-1'), - n = 0.19, - Ea = (134.641, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH -""", -) - -entry( - index = 232, - label = "C6H9-13 <=> C6H9-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.76e+10, 's^-1'), + A = (6.76e+10, 's^-1'), n = 0.19, Ea = (139.746, 'kJ/mol'), T0 = (1, 'K'), @@ -5320,26 +5060,6 @@ """, ) -entry( - index = 239, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.08e+12, 's^-1'), - n = 0.19, - Ea = (130.415, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 240, label = "C7H11-13 <=> C7H11-14", @@ -5480,26 +5200,6 @@ """, ) -entry( - index = 247, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.87e+11, 's^-1'), - n = 0.19, - Ea = (141.043, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 248, label = "C6H7-15 <=> C6H7-16", @@ -5640,26 +5340,6 @@ """, ) -entry( - index = 255, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.81e+12, 's^-1'), - n = 0.19, - Ea = (128.742, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 256, label = "C7H9-57 <=> C7H9-58", @@ -5800,46 +5480,6 @@ """, ) -entry( - index = 263, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.46e+11, 's^-1'), - n = 0.19, - Ea = (137.863, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH -""", -) - -entry( - index = 264, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.86e+09, 's^-1'), - n = 0.19, - Ea = (67.9063, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H -""", -) - entry( index = 265, label = "C_CCCCJC <=> 3-methylcyclopentyl", @@ -5960,26 +5600,6 @@ """, ) -entry( - index = 271, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.74e+10, 's^-1'), - n = 0.19, - Ea = (58.6178, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH -""", -) - entry( index = 272, label = "CC_CCCCJ <=> 2-methylcyclopentyl", @@ -6120,26 +5740,6 @@ """, ) -entry( - index = 279, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.84e+11, 's^-1'), - n = 0.19, - Ea = (59.9567, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 280, label = "CC(C)_CCCCJ <=> C7H13-7", @@ -6280,26 +5880,6 @@ """, ) -entry( - index = 287, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.06e+11, 's^-1'), - n = 0.19, - Ea = (67.3624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 288, label = "C7H11-17 <=> C7H11-18", @@ -6440,26 +6020,6 @@ """, ) -entry( - index = 295, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.86e+11, 's^-1'), - n = 0.19, - Ea = (63.1366, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 296, label = "C8H13-19 <=> C8H13-20", @@ -6600,26 +6160,6 @@ """, ) -entry( - index = 303, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.03e+11, 's^-1'), - n = 0.19, - Ea = (73.7221, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 304, label = "C7H9-61 <=> C7H9-62", @@ -6760,26 +6300,6 @@ """, ) -entry( - index = 311, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.47e+11, 's^-1'), - n = 0.19, - Ea = (61.463, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 312, label = "C8H11-21 <=> C8H11-22", @@ -6920,26 +6440,6 @@ """, ) -entry( - index = 319, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.53e+10, 's^-1'), - n = 0.19, - Ea = (70.5841, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 320, label = "C6H9-7 <=> C6H9-8", @@ -7080,26 +6580,6 @@ """, ) -entry( - index = 327, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.09e+11, 's^-1'), - n = 0.19, - Ea = (90.0815, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_2H;radadd_intra_cdsingleH -""", -) - entry( index = 328, label = "C7H11-21 <=> C7H11-22", @@ -7240,26 +6720,6 @@ """, ) -entry( - index = 335, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.3e+12, 's^-1'), - n = 0.19, - Ea = (91.4622, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 336, label = "C8H13-25 <=> C8H13-26", @@ -7400,26 +6860,6 @@ """, ) -entry( - index = 343, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.85e+11, 's^-1'), - n = 0.19, - Ea = (98.8261, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 344, label = "C8H11-25 <=> C8H11-26", @@ -7525,29 +6965,9 @@ label = "C10H11-51 <=> C10H11-52", degeneracy = 1.0, kinetics = Arrhenius( - A = (2.04e+11, 's^-1'), - n = 0.19, - Ea = (119.202, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt -""", -) - -entry( - index = 350, - label = "C11H13-7 <=> C11H13-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.84e+11, 's^-1'), + A = (2.04e+11, 's^-1'), n = 0.19, - Ea = (123.135, 'kJ/mol'), + Ea = (119.202, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7556,18 +6976,18 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csHCt """, ) entry( - index = 351, - label = "C6H7-17 <=> C6H7-18", + index = 350, + label = "C11H13-7 <=> C11H13-8", degeneracy = 1.0, kinetics = Arrhenius( - A = (7.71e+11, 's^-1'), + A = (1.84e+11, 's^-1'), n = 0.19, - Ea = (94.6421, 'kJ/mol'), + Ea = (123.135, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7576,7 +6996,7 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_cdsingleH +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCd;radadd_intra_csNdCt """, ) @@ -7720,26 +7140,6 @@ """, ) -entry( - index = 359, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.77e+11, 's^-1'), - n = 0.19, - Ea = (105.228, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 360, label = "C8H9-7 <=> C8H9-8", @@ -7880,26 +7280,6 @@ """, ) -entry( - index = 367, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.01e+12, 's^-1'), - n = 0.19, - Ea = (92.9266, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 368, label = "C9H11-25 <=> C9H11-26", @@ -8040,26 +7420,6 @@ """, ) -entry( - index = 375, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.76e+11, 's^-1'), - n = 0.19, - Ea = (102.09, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_pri_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 376, label = "C_C(C)CCCCJ <=> 1-methylcyclohexyl", @@ -8200,26 +7560,6 @@ """, ) -entry( - index = 383, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.1e+09, 's^-1'), - n = 0.19, - Ea = (28.6604, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH -""", -) - entry( index = 384, label = "C8H15-12 <=> C8H15-13", @@ -8360,26 +7700,6 @@ """, ) -entry( - index = 391, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.82e+10, 's^-1'), - n = 0.19, - Ea = (29.9993, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 392, label = "C9H17-11 <=> C9H17-12", @@ -8520,26 +7840,6 @@ """, ) -entry( - index = 399, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.34e+09, 's^-1'), - n = 0.19, - Ea = (37.405, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 400, label = "C9H15-27 <=> C9H15-28", @@ -8680,26 +7980,6 @@ """, ) -entry( - index = 407, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.26e+10, 's^-1'), - n = 0.19, - Ea = (33.1791, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 408, label = "C10H17-21 <=> C10H17-22", @@ -8840,26 +8120,6 @@ """, ) -entry( - index = 415, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.1e+09, 's^-1'), - n = 0.19, - Ea = (43.7646, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 416, label = "C9H13-37 <=> C9H13-38", @@ -9000,26 +8260,6 @@ """, ) -entry( - index = 423, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.89e+10, 's^-1'), - n = 0.19, - Ea = (31.4637, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 424, label = "C10H15-35 <=> C10H15-36", @@ -9160,26 +8400,6 @@ """, ) -entry( - index = 431, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.15e+09, 's^-1'), - n = 0.19, - Ea = (40.6266, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 432, label = "C_C(C)CCJ <=> 1-methylcyclobutyl", @@ -9320,26 +8540,6 @@ """, ) -entry( - index = 439, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.64e+11, 's^-1'), - n = 0.19, - Ea = (124.181, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH -""", -) - entry( index = 440, label = "C6H11-4 <=> C6H11-5", @@ -9480,26 +8680,6 @@ """, ) -entry( - index = 447, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.28e+12, 's^-1'), - n = 0.19, - Ea = (125.562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 448, label = "C7H13-12 <=> C7H13-13", @@ -9640,26 +8820,6 @@ """, ) -entry( - index = 455, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.98e+11, 's^-1'), - n = 0.19, - Ea = (132.926, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 456, label = "C7H11-25 <=> C7H11-26", @@ -9800,26 +8960,6 @@ """, ) -entry( - index = 463, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.35e+12, 's^-1'), - n = 0.19, - Ea = (128.742, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 464, label = "C8H13-33 <=> C8H13-34", @@ -9925,29 +9065,9 @@ label = "C10H13-29 <=> C10H13-30", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.28e+11, 's^-1'), - n = 0.19, - Ea = (163.887, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt -""", -) - -entry( - index = 470, - label = "C11H15-25 <=> C11H15-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.15e+11, 's^-1'), + A = (1.28e+11, 's^-1'), n = 0.19, - Ea = (167.862, 'kJ/mol'), + Ea = (163.887, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -9956,18 +9076,18 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csHCt """, ) entry( - index = 471, - label = "C_CCCJ <=> cyclobutyl", + index = 470, + label = "C11H15-25 <=> C11H15-26", degeneracy = 1.0, kinetics = Arrhenius( - A = (4.84e+11, 's^-1'), + A = (1.15e+11, 's^-1'), n = 0.19, - Ea = (139.327, 'kJ/mol'), + Ea = (167.862, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -9976,7 +9096,7 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCd;radadd_intra_csNdCt """, ) @@ -10120,26 +9240,6 @@ """, ) -entry( - index = 479, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.51e+12, 's^-1'), - n = 0.19, - Ea = (127.026, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 480, label = "C8H11-33 <=> C8H11-34", @@ -10280,26 +9380,6 @@ """, ) -entry( - index = 487, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.07e+11, 's^-1'), - n = 0.19, - Ea = (136.189, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 488, label = "C_C(C)CCCJ <=> 1-methylcyclopentyl", @@ -10440,26 +9520,6 @@ """, ) -entry( - index = 495, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.68e+10, 's^-1'), - n = 0.19, - Ea = (56.9024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH -""", -) - entry( index = 496, label = "C7H13-16 <=> C7H13-17", @@ -10600,26 +9660,6 @@ """, ) -entry( - index = 503, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.05e+11, 's^-1'), - n = 0.19, - Ea = (58.2831, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 504, label = "C8H15-22 <=> C8H15-23", @@ -10760,26 +9800,6 @@ """, ) -entry( - index = 511, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.32e+11, 's^-1'), - n = 0.19, - Ea = (65.647, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 512, label = "C8H13-37 <=> C8H13-38", @@ -10920,26 +9940,6 @@ """, ) -entry( - index = 519, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.58e+11, 's^-1'), - n = 0.19, - Ea = (61.4211, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 520, label = "C9H15-43 <=> C9H15-44", @@ -11080,26 +10080,6 @@ """, ) -entry( - index = 527, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.28e+11, 's^-1'), - n = 0.19, - Ea = (72.0485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 528, label = "C8H11-37 <=> C8H11-38", @@ -11240,26 +10220,6 @@ """, ) -entry( - index = 535, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.34e+11, 's^-1'), - n = 0.19, - Ea = (59.7475, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 536, label = "C9H13-55 <=> C9H13-56", @@ -11400,26 +10360,6 @@ """, ) -entry( - index = 543, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.16e+10, 's^-1'), - n = 0.19, - Ea = (68.8686, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 544, label = "C7H11-27 <=> C7H11-28", @@ -11560,26 +10500,6 @@ """, ) -entry( - index = 551, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.61e+11, 's^-1'), - n = 0.19, - Ea = (88.4079, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_2H;radadd_intra_cdsingleH -""", -) - entry( index = 552, label = "C8H13-41 <=> C8H13-42", @@ -11720,26 +10640,6 @@ """, ) -entry( - index = 559, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.63e+12, 's^-1'), - n = 0.19, - Ea = (89.7886, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 560, label = "C9H15-49 <=> C9H15-50", @@ -11880,26 +10780,6 @@ """, ) -entry( - index = 567, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.56e+11, 's^-1'), - n = 0.19, - Ea = (97.1525, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 568, label = "C9H13-59 <=> C9H13-60", @@ -12040,26 +10920,6 @@ """, ) -entry( - index = 575, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.64e+11, 's^-1'), - n = 0.19, - Ea = (92.9266, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 576, label = "C10H15-61 <=> C10H15-62", @@ -12200,26 +11060,6 @@ """, ) -entry( - index = 583, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.46e+11, 's^-1'), - n = 0.19, - Ea = (103.554, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 584, label = "C9H11-33 <=> C9H11-34", @@ -12325,29 +11165,9 @@ label = "C11H11-5 <=> C11H11-6", degeneracy = 1.0, kinetics = Arrhenius( - A = (6.66e+11, 's^-1'), - n = 0.19, - Ea = (115.813, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt -""", -) - -entry( - index = 590, - label = "C12H13-3 <=> C12H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.99e+11, 's^-1'), + A = (6.66e+11, 's^-1'), n = 0.19, - Ea = (119.746, 'kJ/mol'), + Ea = (115.813, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -12356,18 +11176,18 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csHCt """, ) entry( - index = 591, - label = "C6H7-17 <=> C6H7-18", + index = 590, + label = "C12H13-3 <=> C12H13-4", degeneracy = 1.0, kinetics = Arrhenius( - A = (2.52e+12, 's^-1'), + A = (5.99e+11, 's^-1'), n = 0.19, - Ea = (91.253, 'kJ/mol'), + Ea = (119.746, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -12376,7 +11196,7 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_cdsingleH +Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_HCt;radadd_intra_csNdCt """, ) @@ -12520,26 +11340,6 @@ """, ) -entry( - index = 599, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.2e+11, 's^-1'), - n = 0.19, - Ea = (100.374, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secNd_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 600, label = "C8H13-43 <=> C8H13-44", @@ -12680,26 +11480,6 @@ """, ) -entry( - index = 607, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.38e+09, 's^-1'), - n = 0.19, - Ea = (17.0289, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH -""", -) - entry( index = 608, label = "C9H15-53 <=> C9H15-54", @@ -12840,26 +11620,6 @@ """, ) -entry( - index = 615, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.99e+10, 's^-1'), - n = 0.19, - Ea = (18.4096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 616, label = "C10H17-43 <=> C10H17-44", @@ -13000,26 +11760,6 @@ """, ) -entry( - index = 623, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.71e+09, 's^-1'), - n = 0.19, - Ea = (25.7734, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 624, label = "C10H15-65 <=> C10H15-66", @@ -13160,26 +11900,6 @@ """, ) -entry( - index = 631, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.36e+10, 's^-1'), - n = 0.19, - Ea = (21.5894, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 632, label = "C11H17-49 <=> C11H17-50", @@ -13320,26 +12040,6 @@ """, ) -entry( - index = 639, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.46e+09, 's^-1'), - n = 0.19, - Ea = (32.175, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 640, label = "C10H13-49 <=> C10H13-50", @@ -13480,26 +12180,6 @@ """, ) -entry( - index = 647, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.15e+10, 's^-1'), - n = 0.19, - Ea = (19.874, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 648, label = "C11H15-53 <=> C11H15-54", @@ -13640,26 +12320,6 @@ """, ) -entry( - index = 655, - label = "C_CCCCCJ <=> cyclohexyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.38e+09, 's^-1'), - n = 0.19, - Ea = (29.037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 656, label = "C6H9-15 <=> C6H9-16", @@ -13800,26 +12460,6 @@ """, ) -entry( - index = 663, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.81e+11, 's^-1'), - n = 0.19, - Ea = (112.591, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH -""", -) - entry( index = 664, label = "C7H11-31 <=> C7H11-32", @@ -13960,26 +12600,6 @@ """, ) -entry( - index = 671, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.38e+12, 's^-1'), - n = 0.19, - Ea = (113.972, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 672, label = "C8H13-49 <=> C8H13-50", @@ -14120,26 +12740,6 @@ """, ) -entry( - index = 679, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.2e+11, 's^-1'), - n = 0.19, - Ea = (121.336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 680, label = "C8H11-41 <=> C8H11-42", @@ -14280,26 +12880,6 @@ """, ) -entry( - index = 687, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.41e+12, 's^-1'), - n = 0.19, - Ea = (117.11, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 688, label = "C9H13-67 <=> C9H13-68", @@ -14440,26 +13020,6 @@ """, ) -entry( - index = 695, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.05e+11, 's^-1'), - n = 0.19, - Ea = (127.738, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 696, label = "C8H9-11 <=> C8H9-12", @@ -14600,26 +13160,6 @@ """, ) -entry( - index = 703, - label = "C_CCCJ <=> cyclobutyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.67e+12, 's^-1'), - n = 0.19, - Ea = (115.437, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 704, label = "C9H11-41 <=> C9H11-42", @@ -14725,29 +13265,9 @@ label = "C11H11-9 <=> C11H11-10", degeneracy = 1.0, kinetics = Arrhenius( - A = (8.49e+10, 's^-1'), - n = 0.19, - Ea = (149.16, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt -""", -) - -entry( - index = 710, - label = "C12H13-9 <=> C12H13-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.64e+10, 's^-1'), + A = (8.49e+10, 's^-1'), n = 0.19, - Ea = (153.093, 'kJ/mol'), + Ea = (149.16, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -14756,18 +13276,18 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csHCt """, ) entry( - index = 711, - label = "C_CCCJ <=> cyclobutyl", + index = 710, + label = "C12H13-9 <=> C12H13-10", degeneracy = 1.0, kinetics = Arrhenius( - A = (3.21e+11, 's^-1'), + A = (7.64e+10, 's^-1'), n = 0.19, - Ea = (124.558, 'kJ/mol'), + Ea = (153.093, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -14776,7 +13296,7 @@ shortDesc = u"""Aaron Vandeputte small GA method""", longDesc = u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH +Converted to training reaction from rate rule: R4_S_D;doublebond_intra_secDe_NdCt;radadd_intra_csNdCt """, ) @@ -14920,26 +13440,6 @@ """, ) -entry( - index = 719, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.01e+11, 's^-1'), - n = 0.19, - Ea = (45.3127, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH -""", -) - entry( index = 720, label = "C8H13-53 <=> C8H13-54", @@ -15080,26 +13580,6 @@ """, ) -entry( - index = 727, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.32e+11, 's^-1'), - n = 0.19, - Ea = (46.6516, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 728, label = "C9H15-63 <=> C9H15-64", @@ -15240,26 +13720,6 @@ """, ) -entry( - index = 735, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.38e+11, 's^-1'), - n = 0.19, - Ea = (54.0573, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 736, label = "C9H13-71 <=> C9H13-72", @@ -15400,26 +13860,6 @@ """, ) -entry( - index = 743, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.74e+11, 's^-1'), - n = 0.19, - Ea = (49.8314, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 744, label = "C10H15-81 <=> C10H15-82", @@ -15560,26 +14000,6 @@ """, ) -entry( - index = 751, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.34e+11, 's^-1'), - n = 0.19, - Ea = (60.417, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 752, label = "C9H11-45 <=> C9H11-46", @@ -15720,25 +14140,6 @@ """, ) -entry( - index = 759, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.76e+11, 's^-1'), - n = 0.19, - Ea = (48.1578, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH -""", -) entry( index = 760, @@ -15880,26 +14281,6 @@ """, ) -entry( - index = 767, - label = "C_CCCCJ <=> cyclopentyl", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.53e+10, 's^-1'), - n = 0.19, - Ea = (57.279, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH -""", -) - entry( index = 768, label = "C8H11-43 <=> C8H11-44", @@ -16040,26 +14421,6 @@ """, ) -entry( - index = 775, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.72e+11, 's^-1'), - n = 0.19, - Ea = (76.8182, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH -""", -) - entry( index = 776, label = "C9H13-75 <=> C9H13-76", @@ -16200,26 +14561,6 @@ """, ) -entry( - index = 783, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+12, 's^-1'), - n = 0.19, - Ea = (78.1571, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HNd;radadd_intra_cdsingleH -""", -) - entry( index = 784, label = "C10H15-87 <=> C10H15-88", @@ -16360,26 +14701,6 @@ """, ) -entry( - index = 791, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.72e+11, 's^-1'), - n = 0.19, - Ea = (85.5628, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdNd;radadd_intra_cdsingleH -""", -) - entry( index = 792, label = "C10H13-71 <=> C10H13-72", @@ -16520,26 +14841,6 @@ """, ) -entry( - index = 799, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.01e+12, 's^-1'), - n = 0.19, - Ea = (81.337, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCd;radadd_intra_cdsingleH -""", -) - entry( index = 800, label = "C11H15-79 <=> C11H15-80", @@ -16680,26 +14981,6 @@ """, ) -entry( - index = 807, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.62e+11, 's^-1'), - n = 0.19, - Ea = (91.9225, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCd;radadd_intra_cdsingleH -""", -) - entry( index = 808, label = "C10H11-67 <=> C10H11-68", @@ -16840,26 +15121,6 @@ """, ) -entry( - index = 815, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.63e+12, 's^-1'), - n = 0.19, - Ea = (79.6215, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_HCt;radadd_intra_cdsingleH -""", -) - entry( index = 816, label = "C11H13-45 <=> C11H13-46", @@ -17000,46 +15261,6 @@ """, ) -entry( - index = 823, - label = "C6H7-17 <=> C6H7-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.3e+11, 's^-1'), - n = 0.19, - Ea = (88.7845, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_secDe_NdCt;radadd_intra_cdsingleH -""", -) - -entry( - index = 824, - label = "C9H13-77 <=> C9H13-78", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.71e+10, 's^-1'), - n = 0.19, - Ea = (86.1067, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aan Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R9_SDSSSD;doublebond_intra_pri_2H;radadd_intra_cs2H -""", -) - entry( index = 825, label = "C6H5O2 <=> C6H5O2-2", diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index 742176d811..120ad83605 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -1,83 +1,25 @@ -C10H7-4 -multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,S} {5,B} -2 *6 C u0 p0 c0 {1,B} {4,B} {6,S} -3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} -4 C u0 p0 c0 {2,B} {9,B} {14,S} -5 C u0 p0 c0 {1,B} {8,B} {11,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {15,S} -7 *1 C u0 p0 c0 {3,S} {6,D} {16,S} -8 C u0 p0 c0 {5,B} {9,B} {12,S} -9 C u0 p0 c0 {4,B} {8,B} {13,S} -10 *3 C u1 p0 c0 {3,D} {17,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {9,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} - -C10H7-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *5 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {14,S} -4 C u0 p0 c0 {2,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {3,B} {5,B} {13,S} -7 *4 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *2 C u0 p0 c0 {2,S} {10,T} -9 *1 C u1 p0 c0 {7,D} {16,S} -10 *3 C u0 p0 c0 {8,T} {17,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {10,S} - -C10H9-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *1 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *3 C u1 p0 c0 {1,S} {6,S} {11,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,S} {9,D} {14,S} -7 C u0 p0 c0 {5,D} {9,S} {16,S} -8 C u0 p0 c0 {2,S} {10,D} {17,S} -9 C u0 p0 c0 {6,D} {7,S} {15,S} -10 C u0 p0 c0 {8,D} {18,S} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C7H9-6 +C7H13-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 *7 C u0 p0 c0 {3,D} {6,S} {13,S} -6 *6 C u0 p0 c0 {4,D} {5,S} {14,S} -7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *2 C u0 p0 c0 {2,S} {7,D} {18,S} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {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} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C9H9-12 multiplicity 2 @@ -100,6 +42,29 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} +C7H13-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + C9H9-10 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} @@ -142,721 +107,776 @@ multiplicity 2 17 H u0 p0 c0 {9,S} 18 H u0 p0 c0 {9,S} -C9H11-4 +C7H13-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} -6 C u0 p0 c0 {1,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {18,S} -8 C u0 p0 c0 {6,D} {9,S} {20,S} -9 C u0 p0 c0 {7,D} {8,S} {19,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} -C9H11-2 +C7H13-15 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} -6 C u0 p0 c0 {1,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {18,S} -8 C u0 p0 c0 {6,D} {9,S} {20,S} -9 C u0 p0 c0 {7,D} {8,S} {19,S} +1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C9H11-3 +C7H13-16 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} -4 *3 C u0 p0 c0 {3,B} {6,B} {14,S} -5 C u0 p0 c0 {3,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H9-2 +C7H13-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *6 C u0 p0 c0 {2,S} {5,D} {12,S} -5 *4 C u0 p0 c0 {3,S} {4,D} {13,S} -6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C10H7 -multiplicity 2 -1 *4 C u0 p0 c0 {2,B} {4,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {13,S} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 *6 C u0 p0 c0 {1,S} {7,D} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {8,B} {15,S} -7 *5 C u0 p0 c0 {4,D} {9,S} {16,S} -8 *1 C u1 p0 c0 {1,B} {6,B} -9 *2 C u0 p0 c0 {7,S} {10,T} -10 *3 C u0 p0 c0 {9,T} {17,S} -11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {10,S} - -C9H9 -multiplicity 2 -1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 *3 C u0 p0 c0 {2,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 C u0 p0 c0 {4,B} {6,B} {17,S} -8 *4 C u0 p0 c0 {2,S} {9,D} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H9-13 +C7H13-10 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {7,B} {16,S} -5 C u0 p0 c0 {3,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 C u0 p0 c0 {4,B} {6,B} {15,S} -8 *1 C u1 p0 c0 {1,S} {17,S} {18,S} -9 *2 C u0 p0 c0 {1,S} {10,T} -10 *3 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {10,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C9H11 +C7H13-13 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 *3 C u0 p0 c0 {3,B} {7,B} {16,S} -6 C u0 p0 c0 {3,B} {9,B} {20,S} -7 C u0 p0 c0 {5,B} {8,B} {17,S} -8 C u0 p0 c0 {7,B} {9,B} {18,S} -9 C u0 p0 c0 {6,B} {8,B} {19,S} +1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} +6 *2 C u0 p0 c0 {1,S} {5,D} {18,S} +7 *1 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {1,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H9 +C5H9-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {8,D} {11,S} -4 C u0 p0 c0 {1,S} {7,D} {13,S} -5 *1 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {2,S} {10,D} {16,S} -7 C u0 p0 c0 {4,D} {10,S} {17,S} -8 *6 C u0 p0 c0 {3,D} {9,S} {15,S} -9 *4 C u0 p0 c0 {5,D} {8,S} {19,S} -10 C u0 p0 c0 {6,D} {7,S} {18,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {9,S} -C9H9-8 +C5H9-9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} -4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {4,S} {8,D} {14,S} -7 C u0 p0 c0 {5,D} {8,S} {15,S} -8 C u0 p0 c0 {6,D} {7,S} {16,S} -9 C u0 p0 c0 {3,D} {17,S} {18,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} -C9H9-9 +C6H9-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} -3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} -4 C u0 p0 c0 {2,B} {5,B} {15,S} -5 C u0 p0 c0 {4,B} {6,B} {14,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {6,B} {9,B} {16,S} -8 *3 C u0 p0 c0 {3,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {2,B} {7,B} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C9H9-4 +C6H9-3 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *1 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *3 C u1 p0 c0 {1,S} {7,S} {13,S} -6 C u0 p0 c0 {1,S} {8,D} {14,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {4,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} -C9H9-5 +C6H9-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} -3 *3 C u0 p0 c0 {1,B} {5,B} {10,S} -4 C u0 p0 c0 {1,B} {7,B} {14,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 C u0 p0 c0 {5,B} {7,B} {12,S} -7 C u0 p0 c0 {4,B} {6,B} {13,S} -8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} -9 C u0 p0 c0 {2,D} {15,S} {16,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *6 C u0 p0 c0 {2,S} {5,D} {12,S} +5 *4 C u0 p0 c0 {3,S} {4,D} {13,S} +6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} - -C9H9-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} -5 C u0 p0 c0 {1,S} {7,D} {13,S} -6 C u0 p0 c0 {4,S} {8,D} {14,S} -7 C u0 p0 c0 {5,D} {8,S} {16,S} -8 C u0 p0 c0 {6,D} {7,S} {15,S} -9 C u0 p0 c0 {3,D} {17,S} {18,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} -C9H9-7 +C5H9-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *3 C u0 p0 c0 {2,B} {5,B} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {5,B} {6,B} {16,S} -8 C u0 p0 c0 {9,D} {17,S} {18,S} -9 *1 C u1 p0 c0 {1,S} {8,D} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {8,S} -C6H9 +C5H9-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} -5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} -6 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,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 {6,S} +14 H u0 p0 c0 {5,S} -C9H9-2 +C6H9-7 multiplicity 2 -1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} -4 *4 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *3 C u1 p0 c0 {1,S} {7,S} {13,S} -6 C u0 p0 c0 {1,S} {8,D} {14,S} -7 C u0 p0 c0 {5,S} {9,D} {16,S} -8 C u0 p0 c0 {6,D} {9,S} {18,S} -9 C u0 p0 c0 {7,D} {8,S} {17,S} +1 *5 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,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 *1 C u1 p0 c0 {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} -C9H9-3 +C6H9-6 multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} -4 *3 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {16,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 C u0 p0 c0 {6,B} {8,B} {15,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *1 C u1 p0 c0 {3,D} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 *5 C u0 p0 c0 {1,S} {5,D} {13,S} +5 *6 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} -C10H9-11 +C6H9-5 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {10,S} -2 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *2 C u0 p0 c0 {8,S} {9,D} {16,S} -8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} -9 *3 C u0 p0 c0 {7,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {1,S} {8,D} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,D} {9,S} +3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} +4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {6,S} -C10H9-10 +C6H9-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *3 C u1 p0 c0 {1,S} {6,S} {11,S} -5 C u0 p0 c0 {1,S} {7,D} {12,S} -6 C u0 p0 c0 {4,S} {9,D} {14,S} -7 C u0 p0 c0 {5,D} {9,S} {16,S} -8 C u0 p0 c0 {2,S} {10,D} {17,S} -9 C u0 p0 c0 {6,D} {7,S} {15,S} -10 C u0 p0 c0 {8,D} {18,S} {19,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} - -C7H9-4 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {6,S} {7,D} -4 *1 C u1 p0 c0 {1,S} {2,S} {12,S} -5 C u0 p0 c0 {2,S} {6,D} {13,S} -6 C u0 p0 c0 {3,S} {5,D} {14,S} -7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} -C10H9-12 +C8H15-24 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u0 p0 c0 {2,S} {5,B} {6,B} -4 *4 C u0 p0 c0 {1,S} {2,D} {12,S} -5 C u0 p0 c0 {3,B} {7,B} {13,S} -6 C u0 p0 c0 {3,B} {9,B} {17,S} -7 C u0 p0 c0 {5,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 *3 C u1 p0 c0 {1,S} {18,S} {19,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 {8,S} -16 H u0 p0 c0 {9,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {1,S} {22,S} {23,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C7H9-2 +C12H17-28 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *7 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {12,S} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} -C7H9-3 +C12H17-29 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {6,D} {14,S} -6 C u0 p0 c0 {4,S} {5,D} {13,S} -7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *7 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {12,S} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} + +C8H15-22 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C10H11-8 +C7H13-3 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {8,S} {16,S} -5 *5 C u0 p0 c0 {1,S} {9,D} {17,S} -6 C u0 p0 c0 {2,S} {8,D} {15,S} -7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {6,D} {19,S} -9 *7 C u0 p0 c0 {5,D} {10,S} {20,S} -10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} +6 *3 C u0 p0 c0 {4,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {3,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H9-16 +C12H17-24 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u0 p0 c0 {1,S} {2,S} {10,D} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {9,B} {18,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 *3 C u1 p0 c0 {4,D} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 *6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {12,S} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} -C10H11-3 +C12H17-25 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *8 C u0 p0 c0 {1,S} {7,D} {14,S} -5 *3 C u0 p0 c0 {2,D} {6,S} {15,S} -6 C u0 p0 c0 {3,D} {5,S} {16,S} -7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} +4 *6 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {12,S} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} - -C10H11-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} -5 *3 C u1 p0 c0 {1,S} {9,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} -7 C u0 p0 c0 {3,S} {9,D} {16,S} -8 *7 C u0 p0 c0 {4,D} {10,S} {19,S} -9 C u0 p0 c0 {5,S} {7,D} {20,S} -10 *6 C u0 p0 c0 {6,D} {8,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} -C10H11-5 +C12H17-26 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 *3 C u1 p0 c0 {1,S} {7,S} {8,S} -5 *6 C u0 p0 c0 {2,S} {6,D} {16,S} -6 *4 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {9,D} {19,S} -9 C u0 p0 c0 {8,D} {10,S} {20,S} -10 C u0 p0 c0 {7,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {2,S} {12,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} +7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 *1 C u1 p0 c0 {4,S} {28,S} {29,S} +13 H u0 p0 c0 {1,S} 14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} -C10H11-4 +C12H17-27 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {8,S} {17,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 *8 C u0 p0 c0 {2,S} {9,D} {16,S} -7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} -8 C u0 p0 c0 {4,S} {5,D} {19,S} -9 *7 C u0 p0 c0 {6,D} {10,S} {20,S} -10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {3,S} {8,B} {9,B} +7 *1 C u1 p0 c0 {4,S} {5,S} {24,S} +8 *3 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} -C10H11-7 +C12H17-20 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} -3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *3 C u0 p0 c0 {2,D} {6,S} {14,S} -5 *5 C u0 p0 c0 {2,S} {7,D} {15,S} -6 C u0 p0 c0 {3,D} {4,S} {16,S} -7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} -8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} -9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 *5 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {12,S} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} -C10H11-6 +C12H17-21 multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -2 *3 C u0 p0 c0 {3,D} {5,S} {6,S} -3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} -4 *6 C u0 p0 c0 {1,S} {9,D} {14,S} -5 C u0 p0 c0 {2,S} {8,D} {16,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {8,S} {18,S} -8 C u0 p0 c0 {5,D} {7,S} {19,S} -9 *4 C u0 p0 c0 {4,D} {10,S} {15,S} -10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {9,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +5 *4 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} +8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} +9 C u0 p0 c0 {1,S} {10,D} {26,S} +10 C u0 p0 c0 {9,D} {12,S} {27,S} +11 C u0 p0 c0 {8,S} {12,D} {29,S} +12 C u0 p0 c0 {10,S} {11,D} {28,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {3,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {9,S} +27 H u0 p0 c0 {10,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {11,S} -C10H9-5 +C12H17-22 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {10,D} -3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 *2 C u0 p0 c0 {2,S} {9,D} {16,S} -9 *3 C u0 p0 c0 {8,D} {17,S} {18,S} -10 *1 C u1 p0 c0 {2,D} {19,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {12,S} {18,S} {19,S} +5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} +7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 *1 C u1 p0 c0 {4,S} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C12H17-23 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {2,S} {8,B} {9,B} +7 *1 C u1 p0 c0 {3,S} {4,S} {24,S} +8 *3 C u0 p0 c0 {6,B} {10,B} {25,S} +9 C u0 p0 c0 {6,B} {12,B} {29,S} +10 C u0 p0 c0 {8,B} {11,B} {26,S} +11 C u0 p0 c0 {10,B} {12,B} {27,S} +12 C u0 p0 c0 {9,B} {11,B} {28,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {2,S} +20 H u0 p0 c0 {2,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {10,S} +27 H u0 p0 c0 {11,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {9,S} + +C7H11 +multiplicity 2 +1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {2,S} {5,S} {15,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {14,S} +5 *4 C u0 p0 c0 {3,S} {7,D} {17,S} +6 *2 C u0 p0 c0 {4,D} {7,S} {16,S} +7 *5 C u0 p0 c0 {5,D} {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} + +C7H13 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {18,S} +7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C10H9-4 multiplicity 2 @@ -880,158 +900,256 @@ multiplicity 2 18 H u0 p0 c0 {10,S} 19 H u0 p0 c0 {10,S} -C10H9-7 +C10H11-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *4 C u0 p0 c0 {1,S} {8,S} {10,D} -3 *3 C u0 p0 c0 {1,B} {5,B} {11,S} -4 C u0 p0 c0 {1,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,S} -8 C u0 p0 c0 {2,S} {9,D} {16,S} -9 C u0 p0 c0 {8,D} {17,S} {18,S} -10 *1 C u1 p0 c0 {2,D} {19,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {8,S} {16,S} +5 *5 C u0 p0 c0 {1,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 *7 C u0 p0 c0 {5,D} {10,S} {20,S} +10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -C10H9-6 +C7H13-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} -3 C u0 p0 c0 {2,S} {5,B} {6,B} -4 *1 C u0 p0 c0 {1,S} {2,D} {12,S} -5 C u0 p0 c0 {3,B} {7,B} {13,S} -6 C u0 p0 c0 {3,B} {9,B} {17,S} -7 C u0 p0 c0 {5,B} {8,B} {14,S} -8 C u0 p0 c0 {7,B} {9,B} {15,S} -9 C u0 p0 c0 {6,B} {8,B} {16,S} -10 *3 C u1 p0 c0 {1,S} {18,S} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +7 *3 C u1 p0 c0 {1,S} {6,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} -C10H11 +C6H11-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +1 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} +5 *2 C u0 p0 c0 {1,S} {4,D} {15,S} +6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} 3 C u0 p0 c0 {1,S} {6,D} {13,S} -4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} -5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} -6 C u0 p0 c0 {3,D} {7,S} {17,S} -7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} -8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +4 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *3 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} 9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} 10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} 18 H u0 p0 c0 {8,S} 19 H u0 p0 c0 {9,S} 20 H u0 p0 c0 {10,S} 21 H u0 p0 c0 {10,S} -C10H9-3 -multiplicity 2 -1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *6 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {5,B} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {6,B} {14,S} -6 C u0 p0 c0 {4,B} {5,B} {12,S} -7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} -8 *4 C u0 p0 c0 {2,S} {10,D} {16,S} -9 *3 C u0 p0 c0 {7,D} {17,S} {18,S} -10 *1 C u1 p0 c0 {8,D} {19,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H9-2 +C10H11-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} -2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} -3 *3 C u0 p0 c0 {1,B} {5,B} {12,S} -4 C u0 p0 c0 {1,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {15,S} -6 C u0 p0 c0 {4,B} {7,B} {16,S} -7 C u0 p0 c0 {5,B} {6,B} {17,S} -8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} -9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} -10 *1 C u1 p0 c0 {9,D} {19,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *3 C u1 p0 c0 {1,S} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 *7 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {20,S} +10 *6 C u0 p0 c0 {6,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {8,S} {17,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 *7 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {2,D} {6,S} {14,S} +5 *5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} -C7H9 +C10H11-6 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *6 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {5,D} {7,S} {19,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H7-4 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,S} {5,B} +2 *6 C u0 p0 c0 {1,B} {4,B} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,S} {10,D} +4 C u0 p0 c0 {2,B} {9,B} {14,S} +5 C u0 p0 c0 {1,B} {8,B} {11,S} +6 *4 C u0 p0 c0 {2,S} {7,D} {15,S} +7 *1 C u0 p0 c0 {3,S} {6,D} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {12,S} +9 C u0 p0 c0 {4,B} {8,B} {13,S} +10 *3 C u1 p0 c0 {3,D} {17,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} + +C10H7-3 +multiplicity 2 +1 *6 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *5 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 *4 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *2 C u0 p0 c0 {2,S} {10,T} +9 *1 C u1 p0 c0 {7,D} {16,S} +10 *3 C u0 p0 c0 {8,T} {17,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {7,S} - -C10H9-9 -multiplicity 2 -1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *3 C u0 p0 c0 {1,B} {4,B} {11,S} -3 C u0 p0 c0 {1,B} {6,B} {15,S} -4 C u0 p0 c0 {2,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {3,B} {5,B} {14,S} -7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} -8 C u0 p0 c0 {9,D} {10,S} {17,S} -9 C u0 p0 c0 {8,D} {18,S} {19,S} -10 *1 C u1 p0 c0 {7,D} {8,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} C10H7-2 multiplicity 2 @@ -1053,68 +1171,65 @@ multiplicity 2 16 H u0 p0 c0 {7,S} 17 H u0 p0 c0 {10,S} -C7H9-5 +C6H11-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,D} {4,S} {9,S} -2 *7 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *6 C u0 p0 c0 {2,S} {5,D} {10,S} -4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {12,S} -6 *1 C u1 p0 c0 {5,S} {15,S} {16,S} -7 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C7H13-18 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H9-15 +C5H9-10 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 C u0 p0 c0 {2,B} {6,B} {14,S} -5 C u0 p0 c0 {2,B} {8,B} {18,S} -6 C u0 p0 c0 {4,B} {7,B} {15,S} -7 C u0 p0 c0 {6,B} {8,B} {16,S} -8 C u0 p0 c0 {5,B} {7,B} {17,S} -9 *2 C u0 p0 c0 {1,S} {10,T} -10 *3 C u0 p0 c0 {9,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {10,S} - -C10H9-14 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {5,B} {6,B} -4 *2 C u0 p0 c0 {1,S} {2,S} {10,D} -5 C u0 p0 c0 {3,B} {7,B} {14,S} -6 C u0 p0 c0 {3,B} {9,B} {18,S} -7 C u0 p0 c0 {5,B} {8,B} {15,S} -8 C u0 p0 c0 {7,B} {9,B} {16,S} -9 C u0 p0 c0 {6,B} {8,B} {17,S} -10 *3 C u1 p0 c0 {4,D} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {10,S} C6H11 multiplicity 2 @@ -1136,131 +1251,41 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H11-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -6 *3 C u1 p0 c0 {1,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C6H9-3 +C9H11-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {4,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H9-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {6,D} {11,S} -5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H9-5 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {3,D} {9,S} -3 *5 C u0 p0 c0 {2,D} {4,S} {11,S} -4 *2 C u0 p0 c0 {3,S} {6,D} {10,S} -5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -6 *3 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H9-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *6 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H11 -multiplicity 2 -1 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} -3 *1 C u1 p0 c0 {2,S} {5,S} {15,S} -4 *3 C u0 p0 c0 {1,S} {6,D} {14,S} -5 *4 C u0 p0 c0 {3,S} {7,D} {17,S} -6 *2 C u0 p0 c0 {4,D} {7,S} {16,S} -7 *5 C u0 p0 c0 {5,D} {6,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} -C7H11-2 +C9H11-2 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {2,S} {4,S} {16,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {17,S} -7 *5 C u0 p0 c0 {2,S} {6,D} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} +6 C u0 p0 c0 {1,S} {8,D} {17,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {9,S} {20,S} +9 C u0 p0 c0 {7,D} {8,S} {19,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} @@ -1269,13115 +1294,599 @@ multiplicity 2 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} -C4H7O +C9H11-3 multiplicity 2 -1 *1 O u1 p2 c0 {3,S} -2 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *2 C u0 p0 c0 {2,S} {5,D} {10,S} -5 *3 C u0 p0 c0 {4,D} {11,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *3 C u0 p0 c0 {3,B} {6,B} {14,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {1,S} {19,S} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} -C4H7O-2 +C6H5O2 multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {4,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -5 *3 C u1 p0 c0 {2,S} {11,S} {12,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} +4 *3 C u0 p0 c0 {3,B} {6,B} {9,S} +5 C u0 p0 c0 {3,B} {8,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {5,B} {7,B} {12,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {5,S} -C6H7 +C4H7-2 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,D} {7,S} -2 *5 C u0 p0 c0 {1,S} {6,D} {8,S} -3 *4 C u0 p0 c0 {5,S} {6,D} {9,S} -4 *3 C u0 p0 c0 {1,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {2,D} {3,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -C6H7-2 +C5H9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {6,D} {10,S} -4 *4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {3,D} {4,D} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} - -C7H9-7 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {1,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} -4 *6 C u0 p0 c0 {2,D} {5,S} {12,S} -5 *4 C u0 p0 c0 {4,S} {7,D} {13,S} -6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} -7 *1 C u1 p0 c0 {5,D} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {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 {6,S} -16 H u0 p0 c0 {7,S} - -C7H9-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {6,D} {12,S} -4 *7 C u0 p0 c0 {2,S} {5,D} {11,S} -5 *6 C u0 p0 c0 {4,D} {6,S} {13,S} -6 *4 C u0 p0 c0 {3,D} {5,S} {14,S} -7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,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} - -C14H13 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -3 *6 C u0 p0 c0 {1,S} {5,B} {7,B} -4 C u0 p0 c0 {5,B} {8,B} {9,B} -5 *4 C u0 p0 c0 {3,B} {4,B} {14,B} -6 *2 C u0 p0 c0 {2,S} {13,D} {19,S} -7 C u0 p0 c0 {3,B} {10,B} {20,S} -8 C u0 p0 c0 {4,B} {11,B} {22,S} -9 C u0 p0 c0 {4,B} {10,B} {23,S} -10 C u0 p0 c0 {7,B} {9,B} {21,S} -11 C u0 p0 c0 {8,B} {12,B} {24,S} -12 C u0 p0 c0 {11,B} {14,B} {25,S} -13 *3 C u0 p0 c0 {6,D} {26,S} {27,S} -14 *1 C u1 p0 c0 {5,B} {12,B} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} -26 H u0 p0 c0 {13,S} -27 H u0 p0 c0 {13,S} - -C14H13-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -4 *1 C u0 p0 c0 {1,S} {6,B} {9,B} -5 *6 C u0 p0 c0 {3,S} {6,B} {8,B} -6 *4 C u0 p0 c0 {4,B} {5,B} {7,B} -7 C u0 p0 c0 {6,B} {10,B} {11,B} -8 C u0 p0 c0 {5,B} {12,B} {20,S} -9 C u0 p0 c0 {4,B} {13,B} {25,S} -10 C u0 p0 c0 {7,B} {13,B} {22,S} -11 C u0 p0 c0 {7,B} {12,B} {23,S} -12 C u0 p0 c0 {8,B} {11,B} {21,S} -13 C u0 p0 c0 {9,B} {10,B} {24,S} -14 *3 C u1 p0 c0 {1,S} {26,S} {27,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {12,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {13,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {14,S} -27 H u0 p0 c0 {14,S} - -C14H13-3 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {13,S} {15,S} {16,S} -2 *6 C u0 p0 c0 {1,S} {3,B} {6,B} -3 *7 C u0 p0 c0 {2,B} {4,B} {5,B} -4 *5 C u0 p0 c0 {3,B} {9,B} {10,S} -5 C u0 p0 c0 {3,B} {7,B} {8,B} -6 C u0 p0 c0 {2,B} {12,B} {22,S} -7 C u0 p0 c0 {5,B} {11,B} {18,S} -8 C u0 p0 c0 {5,B} {12,B} {21,S} -9 C u0 p0 c0 {4,B} {11,B} {23,S} -10 *2 C u0 p0 c0 {4,S} {14,D} {17,S} -11 C u0 p0 c0 {7,B} {9,B} {19,S} -12 C u0 p0 c0 {6,B} {8,B} {20,S} -13 *1 C u1 p0 c0 {1,S} {24,S} {25,S} -14 *3 C u0 p0 c0 {10,D} {26,S} {27,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {11,S} -20 H u0 p0 c0 {12,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {13,S} -25 H u0 p0 c0 {13,S} -26 H u0 p0 c0 {14,S} -27 H u0 p0 c0 {14,S} - -C14H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {1,S} {6,B} {9,B} -5 *6 C u0 p0 c0 {3,S} {6,B} {8,B} -6 *7 C u0 p0 c0 {4,B} {5,B} {7,B} -7 C u0 p0 c0 {6,B} {10,B} {11,B} -8 C u0 p0 c0 {5,B} {13,B} {24,S} -9 C u0 p0 c0 {4,B} {12,B} {25,S} -10 C u0 p0 c0 {7,B} {12,B} {20,S} -11 C u0 p0 c0 {7,B} {13,B} {23,S} -12 C u0 p0 c0 {9,B} {10,B} {21,S} -13 C u0 p0 c0 {8,B} {11,B} {22,S} -14 *3 C u1 p0 c0 {1,S} {26,S} {27,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {12,S} -22 H u0 p0 c0 {13,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {14,S} -27 H u0 p0 c0 {14,S} - -C14H13-5 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -2 *7 C u0 p0 c0 {1,S} {3,B} {7,B} -3 *6 C u0 p0 c0 {2,B} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {8,B} {9,B} -5 *4 C u0 p0 c0 {3,B} {10,B} {13,S} -6 *2 C u0 p0 c0 {1,S} {14,D} {17,S} -7 C u0 p0 c0 {2,B} {11,B} {18,S} -8 C u0 p0 c0 {4,B} {11,B} {20,S} -9 C u0 p0 c0 {4,B} {12,B} {21,S} -10 C u0 p0 c0 {5,B} {12,B} {23,S} -11 C u0 p0 c0 {7,B} {8,B} {19,S} -12 C u0 p0 c0 {9,B} {10,B} {22,S} -13 *1 C u1 p0 c0 {5,S} {24,S} {25,S} -14 *3 C u0 p0 c0 {6,D} {26,S} {27,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {11,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {12,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {13,S} -25 H u0 p0 c0 {13,S} -26 H u0 p0 c0 {14,S} -27 H u0 p0 c0 {14,S} - -C14H13-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *7 C u0 p0 c0 {2,S} {6,B} {8,B} -5 *4 C u0 p0 c0 {3,S} {6,B} {9,B} -6 *6 C u0 p0 c0 {4,B} {5,B} {7,B} -7 C u0 p0 c0 {6,B} {10,B} {11,B} -8 C u0 p0 c0 {4,B} {12,B} {20,S} -9 C u0 p0 c0 {5,B} {13,B} {25,S} -10 C u0 p0 c0 {7,B} {12,B} {22,S} -11 C u0 p0 c0 {7,B} {13,B} {23,S} -12 C u0 p0 c0 {8,B} {10,B} {21,S} -13 C u0 p0 c0 {9,B} {11,B} {24,S} -14 *3 C u1 p0 c0 {1,S} {26,S} {27,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {12,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {13,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {14,S} -27 H u0 p0 c0 {14,S} - -C5H7 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} -4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -5 *1 C u1 p0 c0 {3,D} {12,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +5 *3 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -C5H7-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *4 C u0 p0 c0 {2,S} {3,D} {9,S} -5 *3 C u1 p0 c0 {1,S} {11,S} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C6H9-7 -multiplicity 2 -1 *5 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,D} {11,S} -4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} -5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 *1 C u1 p0 c0 {4,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} - -C6H9-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *4 C u0 p0 c0 {3,S} {4,D} {12,S} -6 *3 C u1 p0 c0 {1,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H13 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {17,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {18,S} -7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C8H15 +C9H9-7 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 *2 C u0 p0 c0 {3,S} {8,D} {21,S} -8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} -9 H u0 p0 c0 {1,S} +1 *4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {5,B} {6,B} {16,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C8H15-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C8H13 +C7H13-25 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {3,S} {6,S} {15,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {4,S} {8,D} {17,S} -7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {8,D} {17,S} -7 *3 C u1 p0 c0 {2,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} -6 *2 C u0 p0 c0 {3,S} {8,D} {19,S} -7 C u0 p0 c0 {5,S} {9,D} {20,S} -8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {9,D} {20,S} -8 *3 C u1 p0 c0 {2,S} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C8H11 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {15,S} -5 *1 C u1 p0 c0 {3,S} {7,S} {16,S} -6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 *3 C u1 p0 c0 {1,S} {17,S} {18,S} -7 C u0 p0 c0 {2,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C9H13 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {19,S} -7 *3 C u0 p0 c0 {6,D} {20,S} {21,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -7 *3 C u1 p0 c0 {2,S} {20,S} {21,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C7H13-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} -6 *3 C u0 p0 c0 {4,S} {5,D} {17,S} -7 *1 C u1 p0 c0 {3,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C8H15-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -5 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {21,S} -7 *2 C u0 p0 c0 {3,S} {8,D} {22,S} -8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C8H15-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C9H17 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} -4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 C u0 p0 c0 {9,S} {19,S} {20,S} {21,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -8 *2 C u0 p0 c0 {3,S} {9,D} {26,S} -9 *3 C u0 p0 c0 {6,S} {8,D} {25,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {8,S} - -C9H17-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} - -C9H15-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -5 *2 C u0 p0 c0 {3,S} {7,D} {21,S} -6 *1 C u1 p0 c0 {2,S} {8,S} {20,S} -7 *3 C u0 p0 c0 {4,S} {5,D} {19,S} -8 C u0 p0 c0 {6,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {21,S} -8 C u0 p0 c0 {2,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -7 *2 C u0 p0 c0 {3,S} {8,D} {24,S} -8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} -9 C u0 p0 c0 {6,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {24,S} -9 C u0 p0 c0 {1,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C9H13-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {20,S} -6 *3 C u0 p0 c0 {4,S} {5,D} {19,S} -7 *1 C u1 p0 c0 {3,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {21,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C10H15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -7 *2 C u0 p0 c0 {3,S} {8,D} {24,S} -8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} - -C10H15-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {24,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C8H15-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} -7 *2 C u0 p0 c0 {2,S} {6,D} {21,S} -8 *1 C u1 p0 c0 {3,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C8H15-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} - -C9H17-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} -4 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {9,D} -8 *1 C u1 p0 c0 {2,S} {6,S} {25,S} -9 *2 C u0 p0 c0 {3,S} {7,D} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} - -C9H17-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} - -C10H19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {10,S} {15,S} {16,S} -4 C u0 p0 c0 {8,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} -7 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -8 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -9 *3 C u0 p0 c0 {6,S} {7,S} {10,D} -10 *2 C u0 p0 c0 {3,S} {9,D} {29,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {7,S} -29 H u0 p0 c0 {10,S} - -C10H19-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {10,S} {24,S} {25,S} {26,S} -9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} -10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} - -C10H17-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} -7 *2 C u0 p0 c0 {2,S} {6,D} {24,S} -8 *1 C u1 p0 c0 {3,S} {9,S} {23,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -9 C u0 p0 c0 {2,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C11H19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} -4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {10,S} -8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} -9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} -10 C u0 p0 c0 {7,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H19-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} -10 C u0 p0 c0 {1,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C10H15-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} -7 *2 C u0 p0 c0 {2,S} {6,D} {23,S} -8 *1 C u1 p0 c0 {3,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} - -C11H17 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {9,D} -8 *1 C u1 p0 c0 {2,S} {6,S} {10,S} -9 *2 C u0 p0 c0 {3,S} {7,D} {27,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C11H17-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} -10 C u0 p0 c0 {1,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {11,S} - -C8H13-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} -5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {8,D} {17,S} -7 *1 C u1 p0 c0 {3,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 *3 C u1 p0 c0 {1,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} -7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} -8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H15-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {2,S} {7,S} {18,S} -5 *2 C u0 p0 c0 {3,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} -7 C u0 p0 c0 {4,S} {9,D} {20,S} -8 C u0 p0 c0 {6,S} {10,D} {21,S} -9 C u0 p0 c0 {7,D} {22,S} {23,S} -10 C u0 p0 c0 {8,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {2,S} {8,S} {19,S} -7 C u0 p0 c0 {1,S} {9,D} {20,S} -8 C u0 p0 c0 {6,S} {10,D} {21,S} -9 C u0 p0 c0 {7,D} {22,S} {23,S} -10 C u0 p0 c0 {8,D} {24,S} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C11H17-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} -6 *2 C u0 p0 c0 {3,S} {8,D} {21,S} -7 C u0 p0 c0 {5,S} {10,D} {23,S} -8 *3 C u0 p0 c0 {6,D} {9,S} {22,S} -9 C u0 p0 c0 {8,S} {11,D} {24,S} -10 C u0 p0 c0 {7,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H17-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {1,S} {10,D} {23,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {22,S} -9 C u0 p0 c0 {8,S} {11,D} {24,S} -10 C u0 p0 c0 {7,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C10H13 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -4 *2 C u0 p0 c0 {2,S} {5,D} {17,S} -5 *3 C u0 p0 c0 {4,D} {7,S} {18,S} -6 *1 C u1 p0 c0 {3,S} {9,S} {19,S} -7 C u0 p0 c0 {5,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {1,S} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C11H15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {10,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} -7 *3 C u0 p0 c0 {6,D} {8,S} {22,S} -8 C u0 p0 c0 {7,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {5,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {8,S} {22,S} -8 C u0 p0 c0 {7,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {1,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C9H15-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {7,S} -6 *2 C u0 p0 c0 {2,S} {5,D} {19,S} -7 C u0 p0 c0 {5,S} {9,D} {20,S} -8 *1 C u1 p0 c0 {3,S} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -6 *3 C u0 p0 c0 {4,S} {8,D} {9,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {23,S} -8 *2 C u0 p0 c0 {3,S} {6,D} {24,S} -9 C u0 p0 c0 {6,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C11H19-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -4 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -6 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -8 *3 C u0 p0 c0 {6,S} {9,D} {10,S} -9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} -10 C u0 p0 c0 {8,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H19-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} -10 C u0 p0 c0 {9,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H17-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} -6 *2 C u0 p0 c0 {2,S} {5,D} {22,S} -7 *1 C u1 p0 c0 {3,S} {9,S} {21,S} -8 C u0 p0 c0 {5,S} {11,D} {24,S} -9 C u0 p0 c0 {7,S} {10,D} {23,S} -10 C u0 p0 c0 {9,D} {25,S} {26,S} -11 C u0 p0 c0 {8,D} {27,S} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H17-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {9,S} -8 C u0 p0 c0 {2,S} {10,D} {23,S} -9 C u0 p0 c0 {7,S} {11,D} {24,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C12H19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -4 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} -5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -7 *3 C u0 p0 c0 {5,S} {8,D} {10,S} -8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} -9 C u0 p0 c0 {6,S} {12,D} {26,S} -10 C u0 p0 c0 {7,S} {11,D} {27,S} -11 C u0 p0 c0 {10,D} {28,S} {29,S} -12 C u0 p0 c0 {9,D} {30,S} {31,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {4,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {12,S} -31 H u0 p0 c0 {12,S} - -C12H19-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {10,S} -9 C u0 p0 c0 {1,S} {11,D} {26,S} -10 C u0 p0 c0 {8,S} {12,D} {27,S} -11 C u0 p0 c0 {9,D} {30,S} {31,S} -12 C u0 p0 c0 {10,D} {28,S} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} - -C11H15-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {7,S} -6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} -7 C u0 p0 c0 {5,S} {9,D} {23,S} -8 *1 C u1 p0 c0 {3,S} {10,S} {22,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {2,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C12H17 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 *3 C u0 p0 c0 {4,S} {8,D} {9,S} -7 *1 C u1 p0 c0 {2,S} {5,S} {11,S} -8 *2 C u0 p0 c0 {3,S} {6,D} {25,S} -9 C u0 p0 c0 {6,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {7,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C12H17-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {1,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C8H11-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {5,D} {15,S} -5 *3 C u0 p0 c0 {4,D} {7,S} {18,S} -6 *1 C u1 p0 c0 {3,S} {16,S} {17,S} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} - -C8H11-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 *3 C u1 p0 c0 {1,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C9H13-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {19,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} -7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C10H15-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -7 *2 C u0 p0 c0 {3,S} {8,D} {23,S} -8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H13-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {3,S} {6,S} {18,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {17,S} -6 C u0 p0 c0 {4,S} {8,D} {19,S} -7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {8,D} {19,S} -7 *3 C u1 p0 c0 {2,S} {9,S} {20,S} -8 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C11H15-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {7,S} -6 *2 C u0 p0 c0 {3,S} {8,D} {21,S} -7 C u0 p0 c0 {5,S} {9,D} {22,S} -8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {1,S} {9,D} {22,S} -8 *3 C u1 p0 c0 {2,S} {10,S} {23,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C10H11-9 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {17,S} -5 *1 C u1 p0 c0 {3,S} {7,S} {18,S} -6 *3 C u0 p0 c0 {4,D} {8,S} {19,S} -7 C u0 p0 c0 {5,S} {10,T} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 C u0 p0 c0 {7,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {1,S} {8,S} {19,S} -7 C u0 p0 c0 {2,S} {9,T} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,T} {21,S} -10 C u0 p0 c0 {8,T} {20,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C11H13 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {2,S} {4,S} {8,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {21,S} -7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} -8 C u0 p0 c0 {5,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C11H13-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {9,S} {22,S} -8 C u0 p0 c0 {1,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C9H13-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} -6 *2 C u0 p0 c0 {2,S} {5,D} {19,S} -7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} - -C10H15-9 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -5 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -6 *3 C u0 p0 c0 {5,S} {8,D} {9,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {23,S} -8 *2 C u0 p0 c0 {3,S} {6,D} {24,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} - -C11H17-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -3 *5 C u0 p0 c0 {1,S} {9,S} {14,S} {15,S} -4 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -5 C u0 p0 c0 {7,S} {24,S} {25,S} {26,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -8 *3 C u0 p0 c0 {6,S} {9,D} {10,S} -9 *2 C u0 p0 c0 {3,S} {8,D} {27,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C11H17-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} -10 C u0 p0 c0 {9,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {11,S} - -C11H15-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {10,S} -6 *2 C u0 p0 c0 {3,S} {5,D} {22,S} -7 *1 C u1 p0 c0 {2,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {5,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {7,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {10,S} -8 C u0 p0 c0 {2,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {7,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C12H17-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {15,S} {16,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -7 *3 C u0 p0 c0 {5,S} {8,D} {11,S} -8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} -9 C u0 p0 c0 {6,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {7,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C12H17-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {11,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {8,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C11H13-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {16,S} {17,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -5 *3 C u0 p0 c0 {4,S} {6,D} {8,S} -6 *2 C u0 p0 c0 {2,S} {5,D} {21,S} -7 *1 C u1 p0 c0 {3,S} {9,S} {22,S} -8 C u0 p0 c0 {5,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C11H13-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {1,S} {6,S} {9,S} -8 C u0 p0 c0 {2,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {24,S} -11 C u0 p0 c0 {9,T} {23,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {10,S} - -C12H15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 *1 C u1 p0 c0 {2,S} {4,S} {9,S} -7 *3 C u0 p0 c0 {5,S} {8,D} {10,S} -8 *2 C u0 p0 c0 {3,S} {7,D} {25,S} -9 C u0 p0 c0 {6,S} {11,T} -10 C u0 p0 c0 {7,S} {12,T} -11 C u0 p0 c0 {9,T} {26,S} -12 C u0 p0 c0 {10,T} {27,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C12H15-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {10,S} -9 C u0 p0 c0 {1,S} {11,T} -10 C u0 p0 c0 {8,S} {12,T} -11 C u0 p0 c0 {9,T} {26,S} -12 C u0 p0 c0 {10,T} {27,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C4H7 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C4H7-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *3 C u1 p0 c0 {1,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C5H9 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -5 *3 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C5H9-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {2,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C6H11-3 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {15,S} -6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C6H11-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C7H11-3 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 *3 C u0 p0 c0 {4,D} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 *3 C u1 p0 c0 {2,S} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C6H7-3 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {9,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {10,S} -4 *3 C u0 p0 c0 {2,D} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} - -C6H7-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {11,S} {12,S} -5 C u0 p0 c0 {2,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} - -C7H9-9 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {13,S} -5 *3 C u0 p0 c0 {4,D} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C7H9-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {2,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C5H9-3 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *1 C u1 p0 c0 {1,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C5H9-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C6H11-5 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {3,S} {5,D} {16,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} - -C6H11-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C7H13-5 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 *2 C u0 p0 c0 {1,S} {7,D} {19,S} -7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C7H13-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C7H11-5 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} -4 *1 C u1 p0 c0 {1,S} {6,S} {15,S} -5 *3 C u0 p0 c0 {2,S} {3,D} {14,S} -6 C u0 p0 c0 {4,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {15,S} -6 C u0 p0 c0 {2,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H13-5 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {3,S} {5,D} {18,S} -7 C u0 p0 c0 {4,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {18,S} -7 C u0 p0 c0 {1,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C7H9-11 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} -4 *3 C u0 p0 c0 {2,S} {3,D} {14,S} -5 *1 C u1 p0 c0 {1,S} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C7H9-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {15,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C8H11-5 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {18,S} -6 *3 C u0 p0 c0 {3,S} {5,D} {17,S} -7 C u0 p0 c0 {4,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} - -C8H11-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {18,S} -7 C u0 p0 c0 {1,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C6H11-7 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} -5 *2 C u0 p0 c0 {1,S} {4,D} {15,S} -6 *1 C u1 p0 c0 {1,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C6H11-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} - -C7H13-7 -multiplicity 2 -1 *4 C u0 p0 c0 {6,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {4,S} {19,S} -7 *2 C u0 p0 c0 {1,S} {5,D} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C7H13-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - -C8H15-7 -multiplicity 2 -1 *4 C u0 p0 c0 {6,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -3 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -4 C u0 p0 c0 {7,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -7 *3 C u0 p0 c0 {4,S} {5,S} {8,D} -8 *2 C u0 p0 c0 {1,S} {7,D} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {8,S} - -C8H15-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} - -C8H13-7 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} -5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} -6 *1 C u1 p0 c0 {1,S} {7,S} {17,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -7 C u0 p0 c0 {2,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15-9 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -2 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -6 *3 C u0 p0 c0 {2,S} {4,S} {7,D} -7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} -8 C u0 p0 c0 {5,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} -8 C u0 p0 c0 {1,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C8H11-7 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} -5 *2 C u0 p0 c0 {1,S} {4,D} {17,S} -6 *1 C u1 p0 c0 {1,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -7 C u0 p0 c0 {2,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} - -C9H13-9 -multiplicity 2 -1 *4 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} -6 *1 C u1 p0 c0 {1,S} {4,S} {8,S} -7 *2 C u0 p0 c0 {1,S} {5,D} {21,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} - -C6H9-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,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 C u0 p0 c0 {3,S} {6,D} {11,S} -5 *1 C u1 p0 c0 {1,S} {12,S} {13,S} -6 C u0 p0 c0 {4,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C6H9-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,D} {13,S} -6 C u0 p0 c0 {5,D} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} - -C7H11-7 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} -5 *3 C u0 p0 c0 {4,D} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {2,S} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H13-9 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H11-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *3 C u0 p0 c0 {3,D} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {8,D} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {14,S} -7 C u0 p0 c0 {6,D} {16,S} {17,S} -8 C u0 p0 c0 {5,D} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C8H11-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {2,S} {6,S} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 C u0 p0 c0 {4,S} {8,D} {15,S} -7 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {16,S} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} - -C9H13-11 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {15,S} -5 C u0 p0 c0 {3,S} {9,D} {18,S} -6 *3 C u0 p0 c0 {4,D} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {19,S} {20,S} -9 C u0 p0 c0 {5,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {8,D} {17,S} -6 *3 C u1 p0 c0 {2,S} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {9,D} {18,S} -8 C u0 p0 c0 {5,D} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {19,S} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} - -C8H9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,D} {11,S} -3 *3 C u0 p0 c0 {2,D} {5,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {7,S} {12,S} -5 C u0 p0 c0 {3,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 C u0 p0 c0 {4,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C8H9-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {5,S} {13,S} -5 C u0 p0 c0 {4,S} {6,D} {14,S} -6 C u0 p0 c0 {5,D} {15,S} {16,S} -7 C u0 p0 c0 {2,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C9H11-5 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {8,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} -5 *3 C u0 p0 c0 {4,D} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {3,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {2,S} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C7H11-9 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 *1 C u1 p0 c0 {1,S} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H13-11 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {18,S} -7 C u0 p0 c0 {4,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15-11 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {8,S} -7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} -8 C u0 p0 c0 {6,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H13-13 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {16,S} -5 *1 C u1 p0 c0 {1,S} {7,S} {15,S} -6 C u0 p0 c0 {3,S} {9,D} {18,S} -7 C u0 p0 c0 {5,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {19,S} {20,S} -9 C u0 p0 c0 {6,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {7,S} -6 C u0 p0 c0 {2,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {18,S} -8 C u0 p0 c0 {6,D} {19,S} {20,S} -9 C u0 p0 c0 {7,D} {21,S} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C10H15-11 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -5 *3 C u0 p0 c0 {3,S} {6,D} {8,S} -6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} -7 C u0 p0 c0 {4,S} {10,D} {20,S} -8 C u0 p0 c0 {5,S} {9,D} {21,S} -9 C u0 p0 c0 {8,D} {22,S} {23,S} -10 C u0 p0 c0 {7,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {8,S} -7 C u0 p0 c0 {1,S} {9,D} {20,S} -8 C u0 p0 c0 {6,S} {10,D} {21,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,D} {22,S} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} - -C9H11-7 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {5,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} -5 C u0 p0 c0 {3,S} {7,D} {17,S} -6 *1 C u1 p0 c0 {1,S} {8,S} {16,S} -7 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C10H13-5 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {19,S} -7 C u0 p0 c0 {4,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {5,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C6H7-5 -multiplicity 2 -1 *4 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} {12,S} -4 *1 C u1 p0 c0 {1,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {6,S} - -C6H7-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {5,S} {12,S} -5 C u0 p0 c0 {4,S} {6,T} -6 C u0 p0 c0 {5,T} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {6,S} - -C7H9-13 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} -5 *3 C u0 p0 c0 {4,D} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C7H9-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {2,S} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C8H11-11 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 *2 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H9-3 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *1 C u1 p0 c0 {1,S} {4,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C8H9-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {6,D} {13,S} -5 *3 C u1 p0 c0 {2,S} {7,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C9H11-9 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {15,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 *3 C u0 p0 c0 {4,D} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 *3 C u1 p0 c0 {2,S} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C8H7 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {11,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {12,S} -4 *3 C u0 p0 c0 {2,D} {6,S} {13,S} -5 C u0 p0 c0 {3,S} {7,T} -6 C u0 p0 c0 {4,S} {8,T} -7 C u0 p0 c0 {5,T} {14,S} -8 C u0 p0 c0 {6,T} {15,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} - -C8H7-2 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {6,S} {13,S} -5 C u0 p0 c0 {2,S} {7,T} -6 C u0 p0 c0 {4,S} {8,T} -7 C u0 p0 c0 {5,T} {14,S} -8 C u0 p0 c0 {6,T} {15,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} - -C9H9-13 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {6,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} -5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} -6 C u0 p0 c0 {3,S} {9,T} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 C u0 p0 c0 {6,T} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {2,S} {7,S} {16,S} -6 C u0 p0 c0 {1,S} {8,T} -7 C u0 p0 c0 {5,S} {9,T} -8 C u0 p0 c0 {6,T} {18,S} -9 C u0 p0 c0 {7,T} {17,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} - -C7H9-15 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {13,S} -5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -6 C u0 p0 c0 {3,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C7H9-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {6,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} - -C8H11-13 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 *3 C u0 p0 c0 {2,S} {6,D} {7,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {17,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {18,S} -7 C u0 p0 c0 {4,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} - -C9H13-15 -multiplicity 2 -1 *4 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {8,S} -7 *2 C u0 p0 c0 {1,S} {6,D} {21,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} - -C9H11-11 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *1 C u1 p0 c0 {1,S} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {3,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} -6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C10H13-7 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -5 *3 C u0 p0 c0 {3,S} {6,D} {9,S} -6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} -7 C u0 p0 c0 {4,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {5,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {9,S} -7 C u0 p0 c0 {1,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C9H9-15 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *1 C u1 p0 c0 {1,S} {7,S} {16,S} -6 C u0 p0 c0 {3,S} {8,T} -7 C u0 p0 c0 {5,S} {9,T} -8 C u0 p0 c0 {6,T} {17,S} -9 C u0 p0 c0 {7,T} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {7,S} -6 C u0 p0 c0 {2,S} {8,T} -7 C u0 p0 c0 {5,S} {9,T} -8 C u0 p0 c0 {6,T} {18,S} -9 C u0 p0 c0 {7,T} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {8,S} - -C10H11-11 -multiplicity 2 -1 *4 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {7,S} -5 *3 C u0 p0 c0 {3,S} {6,D} {8,S} -6 *2 C u0 p0 c0 {1,S} {5,D} {19,S} -7 C u0 p0 c0 {4,S} {10,T} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 C u0 p0 c0 {7,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {8,S} -7 C u0 p0 c0 {1,S} {9,T} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,T} {21,S} -10 C u0 p0 c0 {8,T} {20,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C5H9-5 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C5H9-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 *3 C u1 p0 c0 {1,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -C6H11-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {15,S} -6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C6H11-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C7H13-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,S} {7,D} {18,S} -7 *3 C u0 p0 c0 {6,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H11-11 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {13,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {12,S} -5 C u0 p0 c0 {3,S} {7,D} {14,S} -6 *3 C u0 p0 c0 {4,D} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {7,D} {14,S} -6 *3 C u1 p0 c0 {2,S} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H13-13 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} -6 C u0 p0 c0 {4,S} {8,D} {17,S} -7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {8,D} {17,S} -7 *3 C u1 p0 c0 {2,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C7H9-17 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {13,S} -5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} -6 C u0 p0 c0 {4,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C7H9-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {1,S} {14,S} {15,S} -6 C u0 p0 c0 {2,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C8H11-15 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {16,S} -6 *3 C u0 p0 c0 {5,D} {17,S} {18,S} -7 C u0 p0 c0 {4,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {2,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C6H11-11 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} -5 *3 C u0 p0 c0 {3,S} {4,D} {14,S} -6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C6H11-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} - -C7H13-11 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {18,S} -6 *2 C u0 p0 c0 {2,S} {7,D} {19,S} -7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C7H13-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {20,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 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} - -C8H15-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} -3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -7 *2 C u0 p0 c0 {2,S} {8,D} {22,S} -8 *3 C u0 p0 c0 {5,S} {7,D} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C8H15-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C8H13-15 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {18,S} -5 *1 C u1 p0 c0 {2,S} {7,S} {16,S} -6 *3 C u0 p0 c0 {3,S} {4,D} {17,S} -7 C u0 p0 c0 {5,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {18,S} -7 C u0 p0 c0 {2,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15-13 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -6 *2 C u0 p0 c0 {2,S} {7,D} {21,S} -7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} -8 C u0 p0 c0 {5,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {21,S} -8 C u0 p0 c0 {1,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C8H11-17 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {17,S} -5 *3 C u0 p0 c0 {3,S} {4,D} {16,S} -6 *1 C u1 p0 c0 {2,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {18,S} -7 C u0 p0 c0 {2,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C9H13-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -6 *2 C u0 p0 c0 {2,S} {7,D} {21,S} -7 *3 C u0 p0 c0 {4,S} {6,D} {20,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} - -C9H13-18 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {21,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C7H13-13 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} -6 *2 C u0 p0 c0 {1,S} {5,D} {18,S} -7 *1 C u1 p0 c0 {2,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} - -C8H15-11 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -4 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -6 *3 C u0 p0 c0 {3,S} {4,S} {8,D} -7 *1 C u1 p0 c0 {1,S} {5,S} {22,S} -8 *2 C u0 p0 c0 {2,S} {6,D} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C8H15-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} - -C9H17-5 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -4 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -5 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -8 *3 C u0 p0 c0 {5,S} {6,S} {9,D} -9 *2 C u0 p0 c0 {2,S} {8,D} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {4,S} -25 H u0 p0 c0 {4,S} -26 H u0 p0 c0 {9,S} - -C9H17-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {2,S} {7,S} {8,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} - -C9H15-15 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} -6 *2 C u0 p0 c0 {1,S} {5,D} {21,S} -7 *1 C u1 p0 c0 {2,S} {8,S} {20,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -8 C u0 p0 c0 {2,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -3 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -6 *1 C u1 p0 c0 {1,S} {4,S} {9,S} -7 *3 C u0 p0 c0 {3,S} {5,S} {8,D} -8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} -9 C u0 p0 c0 {6,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -9 C u0 p0 c0 {1,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C9H13-19 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {6,D} -6 *2 C u0 p0 c0 {1,S} {5,D} {20,S} -7 *1 C u1 p0 c0 {2,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} - -C10H15-13 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 *3 C u0 p0 c0 {3,S} {4,S} {8,D} -7 *1 C u1 p0 c0 {1,S} {5,S} {9,S} -8 *2 C u0 p0 c0 {2,S} {6,D} {24,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} - -C7H11-13 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *3 C u0 p0 c0 {3,D} {5,S} {13,S} -5 C u0 p0 c0 {4,S} {7,D} {14,S} -6 *1 C u1 p0 c0 {2,S} {15,S} {16,S} -7 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,S} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,D} {16,S} -7 C u0 p0 c0 {6,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H13-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {16,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-18 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-18 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H13-21 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {15,S} -4 *2 C u0 p0 c0 {1,S} {5,D} {14,S} -5 *3 C u0 p0 c0 {4,D} {7,S} {16,S} -6 C u0 p0 c0 {3,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {18,S} -8 C u0 p0 c0 {6,D} {19,S} {20,S} -9 C u0 p0 c0 {7,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-22 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {2,S} {7,S} {16,S} -6 C u0 p0 c0 {1,S} {8,D} {17,S} -7 C u0 p0 c0 {5,S} {9,D} {18,S} -8 C u0 p0 c0 {6,D} {19,S} {20,S} -9 C u0 p0 c0 {7,D} {21,S} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C10H15-15 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {18,S} -6 C u0 p0 c0 {4,S} {9,D} {20,S} -7 *3 C u0 p0 c0 {5,D} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {10,D} {21,S} -9 C u0 p0 c0 {6,D} {22,S} {23,S} -10 C u0 p0 c0 {8,D} {24,S} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {9,D} {20,S} -7 *3 C u1 p0 c0 {2,S} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {10,D} {21,S} -9 C u0 p0 c0 {6,D} {22,S} {23,S} -10 C u0 p0 c0 {8,D} {24,S} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C9H11-13 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {14,S} -4 *3 C u0 p0 c0 {3,D} {6,S} {16,S} -5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} -6 C u0 p0 c0 {4,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {6,S} {16,S} -6 C u0 p0 c0 {5,S} {7,D} {17,S} -7 C u0 p0 c0 {6,D} {18,S} {19,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C10H13-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {9,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {4,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {2,S} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C8H13-19 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {16,S} -6 C u0 p0 c0 {4,S} {8,D} {17,S} -7 *1 C u1 p0 c0 {2,S} {18,S} {19,S} -8 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {19,S} -8 C u0 p0 c0 {7,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C9H15-19 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} -6 *1 C u1 p0 c0 {1,S} {4,S} {20,S} -7 *2 C u0 p0 c0 {2,S} {5,D} {21,S} -8 C u0 p0 c0 {5,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17-11 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -2 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -3 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -7 *3 C u0 p0 c0 {5,S} {8,D} {9,S} -8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} -9 C u0 p0 c0 {7,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H15-17 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} -5 *2 C u0 p0 c0 {2,S} {4,D} {19,S} -6 *1 C u1 p0 c0 {1,S} {8,S} {18,S} -7 C u0 p0 c0 {4,S} {9,D} {20,S} -8 C u0 p0 c0 {6,S} {10,D} {21,S} -9 C u0 p0 c0 {7,D} {22,S} {23,S} -10 C u0 p0 c0 {8,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {8,S} -7 C u0 p0 c0 {2,S} {9,D} {20,S} -8 C u0 p0 c0 {6,S} {10,D} {21,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,D} {22,S} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} - -C11H17-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {9,S} -7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} -8 C u0 p0 c0 {5,S} {10,D} {24,S} -9 C u0 p0 c0 {6,S} {11,D} {23,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H17-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {9,S} -8 C u0 p0 c0 {1,S} {10,D} {23,S} -9 C u0 p0 c0 {7,S} {11,D} {24,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C10H13-11 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {6,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} -6 C u0 p0 c0 {4,S} {8,D} {20,S} -7 *1 C u1 p0 c0 {2,S} {9,S} {19,S} -8 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C11H15-9 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -4 C u0 p0 c0 {5,S} {19,S} {20,S} {21,S} -5 *3 C u0 p0 c0 {4,S} {7,D} {8,S} -6 *1 C u1 p0 c0 {1,S} {3,S} {10,S} -7 *2 C u0 p0 c0 {2,S} {5,D} {22,S} -8 C u0 p0 c0 {5,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {6,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {1,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C7H9-19 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {12,S} -4 *3 C u0 p0 c0 {3,D} {6,S} {14,S} -5 *1 C u1 p0 c0 {2,S} {13,S} {15,S} -6 C u0 p0 c0 {4,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C7H9-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 *3 C u1 p0 c0 {1,S} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {7,T} -7 C u0 p0 c0 {6,T} {16,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} - -C8H11-19 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {16,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {17,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *3 C u1 p0 c0 {2,S} {7,S} {18,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C9H13-23 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -6 *2 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *3 C u0 p0 c0 {6,D} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-24 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -7 *3 C u1 p0 c0 {2,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H11-15 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *1 C u1 p0 c0 {1,S} {5,S} {14,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {15,S} -5 C u0 p0 c0 {3,S} {7,D} {16,S} -6 *3 C u0 p0 c0 {4,D} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {7,D} {16,S} -6 *3 C u1 p0 c0 {2,S} {8,S} {17,S} -7 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C10H13-13 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {6,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {18,S} -6 C u0 p0 c0 {4,S} {8,D} {19,S} -7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {8,D} {19,S} -7 *3 C u1 p0 c0 {2,S} {9,S} {20,S} -8 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C9H9-17 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {15,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {16,S} -6 C u0 p0 c0 {4,S} {8,T} -7 C u0 p0 c0 {5,S} {9,T} -8 C u0 p0 c0 {6,T} {17,S} -9 C u0 p0 c0 {7,T} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C9H9-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {7,S} {16,S} -6 C u0 p0 c0 {2,S} {8,T} -7 C u0 p0 c0 {5,S} {9,T} -8 C u0 p0 c0 {6,T} {17,S} -9 C u0 p0 c0 {7,T} {18,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {9,S} - -C10H11-13 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {7,S} -5 *2 C u0 p0 c0 {2,S} {6,D} {18,S} -6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} -7 C u0 p0 c0 {4,S} {10,T} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 C u0 p0 c0 {7,T} {21,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {2,S} {8,S} {19,S} -7 C u0 p0 c0 {1,S} {9,T} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,T} {21,S} -10 C u0 p0 c0 {8,T} {20,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {9,S} - -C8H11-21 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {16,S} -6 *1 C u1 p0 c0 {2,S} {17,S} {18,S} -7 C u0 p0 c0 {4,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} - -C8H11-22 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {7,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} - -C9H13-25 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 *3 C u0 p0 c0 {3,S} {7,D} {8,S} -6 *1 C u1 p0 c0 {1,S} {4,S} {20,S} -7 *2 C u0 p0 c0 {2,S} {5,D} {21,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-26 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {8,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} - -C10H15-19 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -3 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -4 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -5 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -6 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -7 *3 C u0 p0 c0 {5,S} {8,D} {9,S} -8 *2 C u0 p0 c0 {2,S} {7,D} {24,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {4,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} - -C10H13-15 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {9,S} -5 *2 C u0 p0 c0 {2,S} {4,D} {18,S} -6 *1 C u1 p0 c0 {1,S} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {4,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {9,S} -7 C u0 p0 c0 {2,S} {8,D} {20,S} -8 C u0 p0 c0 {7,D} {21,S} {22,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C11H15-11 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} -7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} -8 C u0 p0 c0 {5,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {6,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {10,S} -8 C u0 p0 c0 {1,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {7,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C10H11-15 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -4 *3 C u0 p0 c0 {3,S} {5,D} {7,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {18,S} -6 *1 C u1 p0 c0 {2,S} {8,S} {19,S} -7 C u0 p0 c0 {4,S} {10,T} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 C u0 p0 c0 {7,T} {21,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C10H11-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {8,S} -7 C u0 p0 c0 {2,S} {9,T} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,T} {20,S} -10 C u0 p0 c0 {8,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {10,S} - -C11H13-5 -multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -3 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {9,S} -7 *2 C u0 p0 c0 {2,S} {6,D} {22,S} -8 C u0 p0 c0 {5,S} {10,T} -9 C u0 p0 c0 {6,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C11H13-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {9,S} -8 C u0 p0 c0 {1,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C7H11-15 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 *6 C u0 p0 c0 {1,S} {6,D} {15,S} -4 *1 C u1 p0 c0 {2,S} {6,S} {13,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {14,S} -6 *4 C u0 p0 c0 {3,D} {4,S} {16,S} -7 *3 C u0 p0 c0 {5,D} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *4 C u0 p0 c0 {1,S} {6,D} {16,S} -6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 *3 C u1 p0 c0 {2,S} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C8H13-21 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} -5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} -6 *2 C u0 p0 c0 {1,S} {8,D} {17,S} -7 *4 C u0 p0 c0 {4,S} {5,D} {19,S} -8 *3 C u0 p0 c0 {6,D} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-22 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {19,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} -8 *3 C u1 p0 c0 {2,S} {20,S} {21,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H11-23 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} -4 *4 C u0 p0 c0 {2,D} {5,S} {15,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {13,S} -6 C u0 p0 c0 {5,S} {8,D} {14,S} -7 *3 C u0 p0 c0 {3,D} {16,S} {17,S} -8 C u0 p0 c0 {6,D} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C8H11-24 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {15,S} -5 *6 C u0 p0 c0 {3,S} {4,D} {13,S} -6 C u0 p0 c0 {2,S} {8,D} {14,S} -7 *3 C u1 p0 c0 {1,S} {16,S} {17,S} -8 C u0 p0 c0 {6,D} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C9H13-27 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} -5 *2 C u0 p0 c0 {1,S} {8,D} {15,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {17,S} -7 C u0 p0 c0 {3,S} {9,D} {18,S} -8 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -9 C u0 p0 c0 {7,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-28 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {1,S} {7,D} {17,S} -6 C u0 p0 c0 {1,S} {9,D} {18,S} -7 *6 C u0 p0 c0 {3,S} {5,D} {16,S} -8 *3 C u1 p0 c0 {2,S} {19,S} {20,S} -9 C u0 p0 c0 {6,D} {21,S} {22,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C8H9-5 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} -3 *2 C u0 p0 c0 {1,S} {6,D} {11,S} -4 *4 C u0 p0 c0 {2,D} {5,S} {13,S} -5 *1 C u1 p0 c0 {4,S} {7,S} {14,S} -6 *3 C u0 p0 c0 {3,D} {15,S} {16,S} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C8H9-6 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {14,S} -5 *6 C u0 p0 c0 {3,S} {4,D} {13,S} -6 *3 C u1 p0 c0 {1,S} {15,S} {16,S} -7 C u0 p0 c0 {2,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C9H11-17 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {16,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {15,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {17,S} -7 *3 C u0 p0 c0 {5,D} {18,S} {19,S} -8 C u0 p0 c0 {3,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-18 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {1,S} {6,D} {17,S} -6 *6 C u0 p0 c0 {3,S} {5,D} {16,S} -7 *3 C u1 p0 c0 {2,S} {18,S} {19,S} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C7H11-17 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} -2 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {15,S} -5 *3 C u0 p0 c0 {2,S} {3,D} {14,S} -6 *4 C u0 p0 c0 {4,D} {7,S} {16,S} -7 *1 C u1 p0 c0 {6,S} {17,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {7,S} - -C7H11-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {16,S} -6 *6 C u0 p0 c0 {2,S} {7,D} {17,S} -7 *4 C u0 p0 c0 {3,S} {6,D} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} - -C8H13-23 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -2 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {19,S} -5 *6 C u0 p0 c0 {1,S} {8,D} {20,S} -6 *3 C u0 p0 c0 {2,S} {4,D} {17,S} -7 *1 C u1 p0 c0 {3,S} {8,S} {18,S} -8 *4 C u0 p0 c0 {5,D} {7,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} - -C8H13-24 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {6,S} {16,S} {17,S} {18,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {19,S} -7 *4 C u0 p0 c0 {2,S} {8,D} {21,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {20,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {7,S} - -C9H15-21 -multiplicity 2 -1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -4 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {8,D} {21,S} -7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} -8 *3 C u0 p0 c0 {4,S} {6,D} {22,S} -9 *4 C u0 p0 c0 {5,S} {7,D} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} - -C9H15-22 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {22,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {24,S} -9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {8,S} - -C9H13-29 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {16,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} -5 *3 C u0 p0 c0 {2,S} {3,D} {15,S} -6 *4 C u0 p0 c0 {4,D} {7,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {19,S} -9 C u0 p0 c0 {8,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-30 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {2,S} {9,D} {19,S} -9 C u0 p0 c0 {8,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C10H15-21 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {20,S} -6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} -7 *3 C u0 p0 c0 {3,S} {5,D} {19,S} -8 *4 C u0 p0 c0 {4,S} {6,D} {23,S} -9 C u0 p0 c0 {4,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-22 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {20,S} -7 *4 C u0 p0 c0 {1,S} {9,D} {23,S} -8 C u0 p0 c0 {1,S} {10,D} {22,S} -9 *6 C u0 p0 c0 {3,S} {7,D} {21,S} -10 C u0 p0 c0 {8,D} {24,S} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C9H11-19 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {15,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} -5 *3 C u0 p0 c0 {2,S} {3,D} {16,S} -6 *4 C u0 p0 c0 {4,D} {7,S} {18,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {17,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {19,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {18,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {9,S} - -C10H13-17 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {20,S} -6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} -7 *3 C u0 p0 c0 {3,S} {5,D} {19,S} -8 *4 C u0 p0 c0 {4,S} {6,D} {22,S} -9 C u0 p0 c0 {4,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-18 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {20,S} -7 *4 C u0 p0 c0 {1,S} {8,D} {22,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} - -C8H13-25 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {9,S} {10,S} -2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} -5 *2 C u0 p0 c0 {1,S} {4,D} {17,S} -6 *6 C u0 p0 c0 {1,S} {7,D} {18,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {19,S} -8 *1 C u1 p0 c0 {7,S} {20,S} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {8,S} - -C8H13-26 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -7 *6 C u0 p0 c0 {2,S} {8,D} {20,S} -8 *4 C u0 p0 c0 {3,S} {7,D} {21,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} - -C9H15-23 -multiplicity 2 -1 *5 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -4 C u0 p0 c0 {8,S} {12,S} {13,S} {14,S} -5 *3 C u0 p0 c0 {2,S} {3,S} {6,D} -6 *2 C u0 p0 c0 {1,S} {5,D} {22,S} -7 *6 C u0 p0 c0 {1,S} {9,D} {23,S} -8 *1 C u1 p0 c0 {4,S} {9,S} {21,S} -9 *4 C u0 p0 c0 {7,D} {8,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} - -C9H15-24 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} -3 *5 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -7 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -8 *4 C u0 p0 c0 {2,S} {9,D} {24,S} -9 *6 C u0 p0 c0 {3,S} {8,D} {23,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {8,S} - -C10H17-13 -multiplicity 2 -1 *5 C u0 p0 c0 {8,S} {9,S} {11,S} {12,S} -2 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -4 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -5 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} -6 *3 C u0 p0 c0 {4,S} {5,S} {8,D} -7 *1 C u1 p0 c0 {2,S} {3,S} {10,S} -8 *2 C u0 p0 c0 {1,S} {6,D} {25,S} -9 *6 C u0 p0 c0 {1,S} {10,D} {26,S} -10 *4 C u0 p0 c0 {7,S} {9,D} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} - -C10H17-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {10,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -9 *4 C u0 p0 c0 {1,S} {10,D} {27,S} -10 *6 C u0 p0 c0 {3,S} {9,D} {26,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {9,S} - -C10H15-23 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} -5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} -6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {22,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {21,S} -9 C u0 p0 c0 {8,S} {10,D} {23,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-24 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} -9 C u0 p0 c0 {2,S} {10,D} {23,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C11H17-11 -multiplicity 2 -1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} -2 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} -4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} -6 *1 C u1 p0 c0 {4,S} {9,S} {10,S} -7 *2 C u0 p0 c0 {1,S} {5,D} {23,S} -8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} -9 *4 C u0 p0 c0 {6,S} {8,D} {26,S} -10 C u0 p0 c0 {6,S} {11,D} {25,S} -11 C u0 p0 c0 {10,D} {27,S} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H17-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {10,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} -8 *4 C u0 p0 c0 {1,S} {10,D} {26,S} -9 C u0 p0 c0 {1,S} {11,D} {25,S} -10 *6 C u0 p0 c0 {3,S} {8,D} {24,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C10H13-19 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -4 *3 C u0 p0 c0 {2,S} {3,S} {5,D} -5 *2 C u0 p0 c0 {1,S} {4,D} {19,S} -6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} -7 *4 C u0 p0 c0 {6,D} {8,S} {21,S} -8 *1 C u1 p0 c0 {7,S} {9,S} {22,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} - -C11H15-13 -multiplicity 2 -1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} -2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -3 C u0 p0 c0 {5,S} {17,S} {18,S} {19,S} -4 C u0 p0 c0 {6,S} {20,S} {21,S} {22,S} -5 *3 C u0 p0 c0 {2,S} {3,S} {7,D} -6 *1 C u1 p0 c0 {4,S} {9,S} {10,S} -7 *2 C u0 p0 c0 {1,S} {5,D} {23,S} -8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} -9 *4 C u0 p0 c0 {6,S} {8,D} {25,S} -10 C u0 p0 c0 {6,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -7 *3 C u1 p0 c0 {2,S} {5,S} {6,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} -9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} -10 C u0 p0 c0 {1,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {11,S} - -C8H11-25 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {11,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {12,S} -4 *3 C u0 p0 c0 {2,D} {6,S} {13,S} -5 *4 C u0 p0 c0 {3,D} {7,S} {15,S} -6 C u0 p0 c0 {4,S} {8,D} {14,S} -7 *1 C u1 p0 c0 {5,S} {16,S} {17,S} -8 C u0 p0 c0 {6,D} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C8H11-26 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {7,S} {15,S} -5 *6 C u0 p0 c0 {2,S} {6,D} {14,S} -6 *4 C u0 p0 c0 {3,S} {5,D} {16,S} -7 C u0 p0 c0 {4,S} {8,D} {17,S} -8 C u0 p0 c0 {7,D} {18,S} {19,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C9H13-31 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {15,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {17,S} -5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} -6 *4 C u0 p0 c0 {4,D} {5,S} {19,S} -7 *3 C u0 p0 c0 {3,D} {8,S} {18,S} -8 C u0 p0 c0 {7,S} {9,D} {20,S} -9 C u0 p0 c0 {8,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-32 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *4 C u0 p0 c0 {2,S} {7,D} {19,S} -6 *3 C u1 p0 c0 {1,S} {8,S} {18,S} -7 *6 C u0 p0 c0 {3,S} {5,D} {17,S} -8 C u0 p0 c0 {6,S} {9,D} {20,S} -9 C u0 p0 c0 {8,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C10H15-25 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} -5 *2 C u0 p0 c0 {1,S} {8,D} {19,S} -6 *6 C u0 p0 c0 {1,S} {7,D} {20,S} -7 *4 C u0 p0 c0 {4,S} {6,D} {23,S} -8 *3 C u0 p0 c0 {5,D} {9,S} {21,S} -9 C u0 p0 c0 {8,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-26 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 *4 C u0 p0 c0 {1,S} {8,D} {22,S} -7 *3 C u1 p0 c0 {2,S} {9,S} {21,S} -8 *6 C u0 p0 c0 {3,S} {6,D} {20,S} -9 C u0 p0 c0 {7,S} {10,D} {23,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H13-21 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,D} {13,S} -3 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -4 *3 C u0 p0 c0 {2,D} {7,S} {16,S} -5 *4 C u0 p0 c0 {3,D} {6,S} {17,S} -6 *1 C u1 p0 c0 {5,S} {8,S} {15,S} -7 C u0 p0 c0 {4,S} {9,D} {18,S} -8 C u0 p0 c0 {6,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {20,S} {21,S} -10 C u0 p0 c0 {8,D} {22,S} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {10,S} -23 H u0 p0 c0 {10,S} - -C10H13-22 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {8,S} {16,S} -5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} -6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 C u0 p0 c0 {2,S} {9,D} {18,S} -8 C u0 p0 c0 {4,S} {10,D} {19,S} -9 C u0 p0 c0 {7,D} {22,S} {23,S} -10 C u0 p0 c0 {8,D} {20,S} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {10,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} - -C11H15-15 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {17,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {20,S} -7 *3 C u0 p0 c0 {5,D} {9,S} {19,S} -8 C u0 p0 c0 {3,S} {10,D} {22,S} -9 C u0 p0 c0 {7,S} {11,D} {21,S} -10 C u0 p0 c0 {8,D} {23,S} {24,S} -11 C u0 p0 c0 {9,D} {25,S} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {11,S} - -C11H15-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {8,D} {20,S} -6 *3 C u1 p0 c0 {2,S} {9,S} {19,S} -7 C u0 p0 c0 {1,S} {10,D} {21,S} -8 *6 C u0 p0 c0 {3,S} {5,D} {18,S} -9 C u0 p0 c0 {6,S} {11,D} {22,S} -10 C u0 p0 c0 {7,D} {23,S} {24,S} -11 C u0 p0 c0 {9,D} {25,S} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {11,S} - -C10H11-17 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {5,D} {14,S} -3 *2 C u0 p0 c0 {1,S} {4,D} {13,S} -4 *3 C u0 p0 c0 {3,D} {6,S} {15,S} -5 *4 C u0 p0 c0 {2,D} {7,S} {17,S} -6 C u0 p0 c0 {4,S} {8,D} {16,S} -7 *1 C u1 p0 c0 {5,S} {9,S} {18,S} -8 C u0 p0 c0 {6,D} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} - -C10H11-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -4 *3 C u1 p0 c0 {1,S} {7,S} {16,S} -5 *4 C u0 p0 c0 {2,S} {6,D} {17,S} -6 *6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 C u0 p0 c0 {4,S} {8,D} {18,S} -8 C u0 p0 c0 {7,D} {19,S} {20,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} - -C11H13-7 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {10,S} -4 *2 C u0 p0 c0 {1,S} {7,D} {17,S} -5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -6 *4 C u0 p0 c0 {3,S} {5,D} {20,S} -7 *3 C u0 p0 c0 {4,D} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,D} {21,S} -9 C u0 p0 c0 {8,D} {22,S} {23,S} -10 C u0 p0 c0 {3,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C11H13-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {7,D} {20,S} -6 *3 C u1 p0 c0 {2,S} {8,S} {19,S} -7 *6 C u0 p0 c0 {3,S} {5,D} {18,S} -8 C u0 p0 c0 {6,S} {9,D} {21,S} -9 C u0 p0 c0 {8,D} {22,S} {23,S} -10 C u0 p0 c0 {1,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C9H13-33 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *6 C u0 p0 c0 {1,S} {7,D} {16,S} -6 C u0 p0 c0 {3,S} {9,D} {18,S} -7 *4 C u0 p0 c0 {5,D} {8,S} {17,S} -8 *1 C u1 p0 c0 {7,S} {19,S} {20,S} -9 C u0 p0 c0 {6,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C9H13-34 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} -6 *6 C u0 p0 c0 {2,S} {7,D} {18,S} -7 *4 C u0 p0 c0 {3,S} {6,D} {19,S} -8 C u0 p0 c0 {5,S} {9,D} {20,S} -9 C u0 p0 c0 {8,D} {21,S} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {9,S} - -C10H15-27 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -4 *3 C u0 p0 c0 {2,S} {5,D} {9,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {20,S} -6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} -7 *1 C u1 p0 c0 {3,S} {8,S} {19,S} -8 *4 C u0 p0 c0 {6,D} {7,S} {23,S} -9 C u0 p0 c0 {4,S} {10,D} {22,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C10H15-28 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {9,S} -7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} -9 C u0 p0 c0 {6,S} {10,D} {23,S} -10 C u0 p0 c0 {9,D} {24,S} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {10,S} - -C11H17-13 -multiplicity 2 -1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} -2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} -7 *2 C u0 p0 c0 {1,S} {6,D} {23,S} -8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} -9 *4 C u0 p0 c0 {5,S} {8,D} {25,S} -10 C u0 p0 c0 {6,S} {11,D} {26,S} -11 C u0 p0 c0 {10,D} {27,S} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H17-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {10,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} -9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} -10 C u0 p0 c0 {7,S} {11,D} {26,S} -11 C u0 p0 c0 {10,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H15-17 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} -5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -6 *4 C u0 p0 c0 {5,D} {8,S} {20,S} -7 C u0 p0 c0 {3,S} {10,D} {22,S} -8 *1 C u1 p0 c0 {6,S} {9,S} {19,S} -9 C u0 p0 c0 {8,S} {11,D} {21,S} -10 C u0 p0 c0 {7,D} {23,S} {24,S} -11 C u0 p0 c0 {9,D} {25,S} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {9,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {10,S} -25 H u0 p0 c0 {11,S} -26 H u0 p0 c0 {11,S} - -C11H15-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {9,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} -8 C u0 p0 c0 {2,S} {10,D} {21,S} -9 C u0 p0 c0 {5,S} {11,D} {22,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {23,S} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {11,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} - -C12H17-5 -multiplicity 2 -1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -2 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -3 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} -4 *3 C u0 p0 c0 {3,S} {6,D} {10,S} -5 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} -7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} -8 *4 C u0 p0 c0 {5,S} {7,D} {24,S} -9 C u0 p0 c0 {5,S} {11,D} {23,S} -10 C u0 p0 c0 {4,S} {12,D} {25,S} -11 C u0 p0 c0 {9,D} {26,S} {27,S} -12 C u0 p0 c0 {10,D} {28,S} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} - -C12H17-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {10,S} -7 *4 C u0 p0 c0 {1,S} {9,D} {24,S} -8 C u0 p0 c0 {1,S} {11,D} {23,S} -9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} -10 C u0 p0 c0 {6,S} {12,D} {25,S} -11 C u0 p0 c0 {8,D} {26,S} {27,S} -12 C u0 p0 c0 {10,D} {28,S} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} - -C11H13-9 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {6,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} -5 *6 C u0 p0 c0 {1,S} {7,D} {18,S} -6 C u0 p0 c0 {3,S} {9,D} {19,S} -7 *4 C u0 p0 c0 {5,D} {8,S} {20,S} -8 *1 C u1 p0 c0 {7,S} {10,S} {21,S} -9 C u0 p0 c0 {6,D} {22,S} {23,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C11H13-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} -8 C u0 p0 c0 {5,S} {9,D} {21,S} -9 C u0 p0 c0 {8,D} {22,S} {23,S} -10 C u0 p0 c0 {2,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C12H15-3 -multiplicity 2 -1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -4 *3 C u0 p0 c0 {2,S} {6,D} {9,S} -5 *1 C u1 p0 c0 {3,S} {8,S} {11,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} -7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} -8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} -9 C u0 p0 c0 {4,S} {10,D} {24,S} -10 C u0 p0 c0 {9,D} {25,S} {26,S} -11 C u0 p0 c0 {5,S} {12,T} -12 C u0 p0 c0 {11,T} {27,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {12,S} - -C12H15-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {9,S} -7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} -9 C u0 p0 c0 {6,S} {10,D} {24,S} -10 C u0 p0 c0 {9,D} {25,S} {26,S} -11 C u0 p0 c0 {1,S} {12,T} -12 C u0 p0 c0 {11,T} {27,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {12,S} - -C8H9-7 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {12,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {13,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {14,S} -6 *1 C u1 p0 c0 {4,S} {15,S} {16,S} -7 C u0 p0 c0 {5,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C8H9-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 *6 C u0 p0 c0 {2,S} {5,D} {14,S} -5 *4 C u0 p0 c0 {3,S} {4,D} {15,S} -6 *3 C u1 p0 c0 {1,S} {7,S} {16,S} -7 C u0 p0 c0 {6,S} {8,T} -8 C u0 p0 c0 {7,T} {17,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {8,S} - -C9H11-21 -multiplicity 2 -1 *5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} -2 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -3 *6 C u0 p0 c0 {1,S} {6,D} {17,S} -4 *2 C u0 p0 c0 {1,S} {7,D} {15,S} -5 *1 C u1 p0 c0 {2,S} {6,S} {16,S} -6 *4 C u0 p0 c0 {3,D} {5,S} {18,S} -7 *3 C u0 p0 c0 {4,D} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-22 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} -5 *4 C u0 p0 c0 {2,S} {6,D} {18,S} -6 *6 C u0 p0 c0 {3,S} {5,D} {17,S} -7 *3 C u1 p0 c0 {1,S} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C10H13-23 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} -4 *1 C u1 p0 c0 {2,S} {3,S} {7,S} -5 *6 C u0 p0 c0 {1,S} {7,D} {20,S} -6 *2 C u0 p0 c0 {1,S} {8,D} {19,S} -7 *4 C u0 p0 c0 {4,S} {5,D} {21,S} -8 *3 C u0 p0 c0 {6,D} {9,S} {22,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-24 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -5 C u0 p0 c0 {1,S} {17,S} {18,S} {19,S} -6 *4 C u0 p0 c0 {1,S} {7,D} {21,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {20,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {22,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H11-19 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {14,S} -3 *2 C u0 p0 c0 {1,S} {7,D} {13,S} -4 *4 C u0 p0 c0 {2,D} {5,S} {17,S} -5 *1 C u1 p0 c0 {4,S} {6,S} {15,S} -6 C u0 p0 c0 {5,S} {8,D} {16,S} -7 *3 C u0 p0 c0 {3,D} {9,S} {18,S} -8 C u0 p0 c0 {6,D} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} - -C10H11-20 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {17,S} -5 *6 C u0 p0 c0 {3,S} {4,D} {15,S} -6 C u0 p0 c0 {2,S} {8,D} {16,S} -7 *3 C u1 p0 c0 {1,S} {9,S} {18,S} -8 C u0 p0 c0 {6,D} {19,S} {20,S} -9 C u0 p0 c0 {7,S} {10,T} -10 C u0 p0 c0 {9,T} {21,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {10,S} - -C11H13-11 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -5 *2 C u0 p0 c0 {1,S} {8,D} {17,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {19,S} -7 C u0 p0 c0 {3,S} {9,D} {20,S} -8 *3 C u0 p0 c0 {5,D} {10,S} {21,S} -9 C u0 p0 c0 {7,D} {22,S} {23,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C11H13-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {7,D} {19,S} -6 C u0 p0 c0 {1,S} {9,D} {20,S} -7 *6 C u0 p0 c0 {3,S} {5,D} {18,S} -8 *3 C u1 p0 c0 {2,S} {10,S} {21,S} -9 C u0 p0 c0 {6,D} {22,S} {23,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C10H9-17 -multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,D} {14,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {13,S} -4 *4 C u0 p0 c0 {2,D} {6,S} {15,S} -5 *3 C u0 p0 c0 {3,D} {7,S} {17,S} -6 *1 C u1 p0 c0 {4,S} {8,S} {16,S} -7 C u0 p0 c0 {5,S} {9,T} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,T} {18,S} -10 C u0 p0 c0 {8,T} {19,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {9,S} -19 H u0 p0 c0 {10,S} - -C10H9-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {5,D} {16,S} -5 *6 C u0 p0 c0 {3,S} {4,D} {15,S} -6 *3 C u1 p0 c0 {1,S} {8,S} {17,S} -7 C u0 p0 c0 {2,S} {9,T} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,T} {19,S} -10 C u0 p0 c0 {8,T} {18,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {10,S} -19 H u0 p0 c0 {9,S} - -C11H11 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *1 C u1 p0 c0 {2,S} {6,S} {8,S} -4 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {17,S} -6 *4 C u0 p0 c0 {3,S} {4,D} {19,S} -7 *3 C u0 p0 c0 {5,D} {9,S} {20,S} -8 C u0 p0 c0 {3,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {21,S} -11 C u0 p0 c0 {9,T} {22,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -C11H11-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {1,S} {6,D} {19,S} -6 *6 C u0 p0 c0 {3,S} {5,D} {18,S} -7 *3 C u1 p0 c0 {2,S} {9,S} {20,S} -8 C u0 p0 c0 {1,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {21,S} -11 C u0 p0 c0 {9,T} {22,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -C9H11-23 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {15,S} -5 *6 C u0 p0 c0 {1,S} {6,D} {16,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {17,S} -7 *1 C u1 p0 c0 {6,S} {18,S} {19,S} -8 C u0 p0 c0 {3,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C9H11-24 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {8,S} -6 *6 C u0 p0 c0 {2,S} {7,D} {18,S} -7 *4 C u0 p0 c0 {3,S} {6,D} {19,S} -8 C u0 p0 c0 {5,S} {9,T} -9 C u0 p0 c0 {8,T} {20,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {9,S} - -C10H13-25 -multiplicity 2 -1 *5 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -2 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -3 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -4 *3 C u0 p0 c0 {2,S} {5,D} {9,S} -5 *2 C u0 p0 c0 {1,S} {4,D} {20,S} -6 *6 C u0 p0 c0 {1,S} {8,D} {21,S} -7 *1 C u1 p0 c0 {3,S} {8,S} {19,S} -8 *4 C u0 p0 c0 {6,D} {7,S} {22,S} -9 C u0 p0 c0 {4,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {10,S} - -C10H13-26 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -4 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} -6 *3 C u1 p0 c0 {1,S} {5,S} {9,S} -7 *4 C u0 p0 c0 {2,S} {8,D} {22,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {21,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {23,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} - -C11H15-19 -multiplicity 2 -1 *5 C u0 p0 c0 {7,S} {8,S} {12,S} {13,S} -2 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -3 C u0 p0 c0 {5,S} {20,S} {21,S} {22,S} -4 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {2,S} {3,S} {9,S} -6 *3 C u0 p0 c0 {4,S} {7,D} {10,S} -7 *2 C u0 p0 c0 {1,S} {6,D} {23,S} -8 *6 C u0 p0 c0 {1,S} {9,D} {24,S} -9 *4 C u0 p0 c0 {5,S} {8,D} {25,S} -10 C u0 p0 c0 {6,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {7,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} -4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} -6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {10,S} -8 *4 C u0 p0 c0 {1,S} {9,D} {25,S} -9 *6 C u0 p0 c0 {3,S} {8,D} {24,S} -10 C u0 p0 c0 {7,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {11,S} - -C11H13-13 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {10,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} -5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {20,S} -7 *1 C u1 p0 c0 {6,S} {8,S} {19,S} -8 C u0 p0 c0 {7,S} {9,D} {21,S} -9 C u0 p0 c0 {8,D} {22,S} {23,S} -10 C u0 p0 c0 {3,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C11H13-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {10,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} -8 C u0 p0 c0 {2,S} {9,D} {21,S} -9 C u0 p0 c0 {8,D} {22,S} {23,S} -10 C u0 p0 c0 {5,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {11,S} - -C12H15-5 -multiplicity 2 -1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -4 *1 C u1 p0 c0 {2,S} {8,S} {9,S} -5 *3 C u0 p0 c0 {3,S} {6,D} {11,S} -6 *2 C u0 p0 c0 {1,S} {5,D} {21,S} -7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} -8 *4 C u0 p0 c0 {4,S} {7,D} {23,S} -9 C u0 p0 c0 {4,S} {10,D} {24,S} -10 C u0 p0 c0 {9,D} {25,S} {26,S} -11 C u0 p0 c0 {5,S} {12,T} -12 C u0 p0 c0 {11,T} {27,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {12,S} - -C12H15-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {9,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {11,S} -7 *4 C u0 p0 c0 {1,S} {9,D} {23,S} -8 C u0 p0 c0 {1,S} {10,D} {24,S} -9 *6 C u0 p0 c0 {3,S} {7,D} {22,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {6,S} {12,T} -12 C u0 p0 c0 {11,T} {27,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {9,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {12,S} - -C11H11-3 -multiplicity 2 -1 *5 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} -2 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} -3 *3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 *2 C u0 p0 c0 {1,S} {3,D} {17,S} -5 *6 C u0 p0 c0 {1,S} {6,D} {18,S} -6 *4 C u0 p0 c0 {5,D} {7,S} {19,S} -7 *1 C u1 p0 c0 {6,S} {9,S} {20,S} -8 C u0 p0 c0 {3,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {21,S} -11 C u0 p0 c0 {9,T} {22,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {10,S} -22 H u0 p0 c0 {11,S} - -C11H11-4 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {8,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -4 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} -5 *3 C u1 p0 c0 {1,S} {4,S} {9,S} -6 *4 C u0 p0 c0 {2,S} {7,D} {20,S} -7 *6 C u0 p0 c0 {3,S} {6,D} {19,S} -8 C u0 p0 c0 {2,S} {10,T} -9 C u0 p0 c0 {5,S} {11,T} -10 C u0 p0 c0 {8,T} {22,S} -11 C u0 p0 c0 {9,T} {21,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {11,S} -22 H u0 p0 c0 {10,S} - -C12H13 -multiplicity 2 -1 *5 C u0 p0 c0 {6,S} {7,S} {13,S} {14,S} -2 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -3 C u0 p0 c0 {5,S} {18,S} {19,S} {20,S} -4 *3 C u0 p0 c0 {2,S} {6,D} {9,S} -5 *1 C u1 p0 c0 {3,S} {8,S} {10,S} -6 *2 C u0 p0 c0 {1,S} {4,D} {21,S} -7 *6 C u0 p0 c0 {1,S} {8,D} {22,S} -8 *4 C u0 p0 c0 {5,S} {7,D} {23,S} -9 C u0 p0 c0 {4,S} {12,T} -10 C u0 p0 c0 {5,S} {11,T} -11 C u0 p0 c0 {10,T} {24,S} -12 C u0 p0 c0 {9,T} {25,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} - -C12H13-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {10,S} -7 *4 C u0 p0 c0 {1,S} {8,D} {23,S} -8 *6 C u0 p0 c0 {3,S} {7,D} {22,S} -9 C u0 p0 c0 {1,S} {11,T} -10 C u0 p0 c0 {6,S} {12,T} -11 C u0 p0 c0 {9,T} {24,S} -12 C u0 p0 c0 {10,T} {25,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {11,S} -25 H u0 p0 c0 {12,S} - -C7H13-15 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {4,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 *4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -7 *3 C u1 p0 c0 {1,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C8H15-13 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {20,S} -7 *2 C u0 p0 c0 {4,S} {8,D} {21,S} -8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C8H15-14 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C9H17-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 *2 C u0 p0 c0 {4,S} {9,D} {24,S} -9 *3 C u0 p0 c0 {8,D} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -C9H17-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -9 *3 C u1 p0 c0 {2,S} {25,S} {26,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -C9H15-25 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *1 C u1 p0 c0 {3,S} {7,S} {18,S} -6 *2 C u0 p0 c0 {4,S} {8,D} {19,S} -7 C u0 p0 c0 {5,S} {9,D} {20,S} -8 *3 C u0 p0 c0 {6,D} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-26 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {9,D} {20,S} -8 *3 C u1 p0 c0 {2,S} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17-15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} -7 *2 C u0 p0 c0 {4,S} {9,D} {22,S} -8 C u0 p0 c0 {6,S} {10,D} {23,S} -9 *3 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -8 C u0 p0 c0 {1,S} {10,D} {23,S} -9 *3 C u1 p0 c0 {2,S} {24,S} {25,S} -10 C u0 p0 c0 {8,D} {26,S} {27,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C9H13-35 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *2 C u0 p0 c0 {3,S} {7,D} {18,S} -6 *1 C u1 p0 c0 {4,S} {8,S} {19,S} -7 *3 C u0 p0 c0 {5,D} {20,S} {21,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C9H13-36 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *7 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 *3 C u1 p0 c0 {1,S} {20,S} {21,S} -8 C u0 p0 c0 {2,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} - -C10H15-29 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {9,S} -7 *2 C u0 p0 c0 {4,S} {8,D} {22,S} -8 *3 C u0 p0 c0 {7,D} {23,S} {24,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-30 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -8 *3 C u1 p0 c0 {2,S} {23,S} {24,S} -9 C u0 p0 c0 {1,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C8H15-15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} -5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} -7 *3 C u0 p0 c0 {5,S} {6,D} {21,S} -8 *1 C u1 p0 c0 {4,S} {22,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C8H15-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} -5 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -6 *4 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} -7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {23,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} - -C9H17-9 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} -5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {24,S} -8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} -9 *3 C u0 p0 c0 {6,S} {8,D} {25,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {8,S} - -C9H17-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -8 C u0 p0 c0 {9,S} {23,S} {24,S} {25,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} - -C10H19-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {15,S} {16,S} -5 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} -7 C u0 p0 c0 {10,S} {19,S} {20,S} {21,S} -8 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -9 *2 C u0 p0 c0 {4,S} {10,D} {28,S} -10 *3 C u0 p0 c0 {7,S} {9,D} {29,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} - -C10H19-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -8 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} -9 C u0 p0 c0 {10,S} {26,S} {27,S} {28,S} -10 *3 C u1 p0 c0 {2,S} {9,S} {29,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} - -C10H17-17 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -6 *2 C u0 p0 c0 {3,S} {8,D} {23,S} -7 *1 C u1 p0 c0 {4,S} {9,S} {24,S} -8 *3 C u0 p0 c0 {5,S} {6,D} {22,S} -9 C u0 p0 c0 {7,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *7 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *6 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {24,S} -9 C u0 p0 c0 {2,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C11H19-5 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {1,S} {8,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} -8 *2 C u0 p0 c0 {4,S} {9,D} {27,S} -9 *3 C u0 p0 c0 {6,S} {8,D} {26,S} -10 C u0 p0 c0 {7,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H19-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {27,S} -10 C u0 p0 c0 {1,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C10H15-31 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -5 C u0 p0 c0 {7,S} {19,S} {20,S} {21,S} -6 *2 C u0 p0 c0 {3,S} {7,D} {23,S} -7 *3 C u0 p0 c0 {5,S} {6,D} {22,S} -8 *1 C u1 p0 c0 {4,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C10H15-32 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {24,S} -9 C u0 p0 c0 {2,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C11H17-15 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} -5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -6 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} -8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} -9 *3 C u0 p0 c0 {6,S} {8,D} {27,S} -10 C u0 p0 c0 {7,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C11H17-16 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {27,S} -10 C u0 p0 c0 {1,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C9H17-11 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} -6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} -8 *2 C u0 p0 c0 {3,S} {7,D} {24,S} -9 *1 C u1 p0 c0 {4,S} {25,S} {26,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {9,S} - -C9H17-12 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} -7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} - -C10H19-5 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} -4 *5 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} -5 C u0 p0 c0 {8,S} {19,S} {20,S} {21,S} -6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} -7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} -8 *3 C u0 p0 c0 {5,S} {6,S} {10,D} -9 *1 C u1 p0 c0 {3,S} {7,S} {28,S} -10 *2 C u0 p0 c0 {4,S} {8,D} {29,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} - -C10H19-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {10,S} {24,S} {25,S} {26,S} -9 C u0 p0 c0 {10,S} {27,S} {28,S} {29,S} -10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} - -C11H21 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {1,S} {11,S} {16,S} {17,S} -5 C u0 p0 c0 {9,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -7 C u0 p0 c0 {10,S} {23,S} {24,S} {25,S} -8 C u0 p0 c0 {10,S} {29,S} {30,S} {31,S} -9 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -10 *3 C u0 p0 c0 {7,S} {8,S} {11,D} -11 *2 C u0 p0 c0 {4,S} {10,D} {32,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {8,S} -30 H u0 p0 c0 {8,S} -31 H u0 p0 c0 {8,S} -32 H u0 p0 c0 {11,S} - -C11H21-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} -9 C u0 p0 c0 {11,S} {27,S} {28,S} {29,S} -10 C u0 p0 c0 {11,S} {30,S} {31,S} {32,S} -11 *3 C u1 p0 c0 {2,S} {9,S} {10,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {10,S} -32 H u0 p0 c0 {10,S} - -C11H19-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} -8 *2 C u0 p0 c0 {4,S} {7,D} {27,S} -9 *1 C u1 p0 c0 {3,S} {10,S} {26,S} -10 C u0 p0 c0 {9,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H19-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {9,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {12,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} -10 C u0 p0 c0 {2,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C12H21 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} -5 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} -7 C u0 p0 c0 {9,S} {27,S} {28,S} {29,S} -8 *1 C u1 p0 c0 {3,S} {6,S} {11,S} -9 *3 C u0 p0 c0 {5,S} {7,S} {10,D} -10 *2 C u0 p0 c0 {4,S} {9,D} {30,S} -11 C u0 p0 c0 {8,S} {12,D} {31,S} -12 C u0 p0 c0 {11,D} {32,S} {33,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {7,S} -28 H u0 p0 c0 {7,S} -29 H u0 p0 c0 {7,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {12,S} - -C12H21-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {10,S} {25,S} {26,S} {27,S} -9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} -10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -11 C u0 p0 c0 {1,S} {12,D} {31,S} -12 C u0 p0 c0 {11,D} {32,S} {33,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {12,S} - -C11H17-17 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} -8 *2 C u0 p0 c0 {3,S} {7,D} {26,S} -9 *1 C u1 p0 c0 {4,S} {10,S} {27,S} -10 C u0 p0 c0 {9,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C11H17-18 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} -5 *7 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {9,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} -10 C u0 p0 c0 {2,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {11,S} - -C12H19-3 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {2,S} {9,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} -5 C u0 p0 c0 {8,S} {24,S} {25,S} {26,S} -6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} -7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} -8 *3 C u0 p0 c0 {5,S} {6,S} {10,D} -9 *1 C u1 p0 c0 {3,S} {7,S} {11,S} -10 *2 C u0 p0 c0 {4,S} {8,D} {30,S} -11 C u0 p0 c0 {9,S} {12,T} -12 C u0 p0 c0 {11,T} {31,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {6,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {12,S} - -C12H19-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {10,S} {25,S} {26,S} {27,S} -9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} -10 *3 C u1 p0 c0 {2,S} {8,S} {9,S} -11 C u0 p0 c0 {1,S} {12,T} -12 C u0 p0 c0 {11,T} {31,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {12,S} - -C9H15-27 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} -5 *2 C u0 p0 c0 {3,S} {6,D} {18,S} -6 *3 C u0 p0 c0 {5,D} {7,S} {19,S} -7 C u0 p0 c0 {6,S} {9,D} {20,S} -8 *1 C u1 p0 c0 {4,S} {21,S} {22,S} -9 C u0 p0 c0 {7,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {8,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C9H15-28 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -4 *7 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {3,S} {5,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {1,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,D} {22,S} -9 C u0 p0 c0 {8,D} {23,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {9,S} - -C10H17-19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {22,S} -7 *2 C u0 p0 c0 {4,S} {8,D} {23,S} -8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C11H19-9 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {8,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} -9 *3 C u0 p0 c0 {8,D} {10,S} {27,S} -10 C u0 p0 c0 {9,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H19-10 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {2,S} {10,S} {27,S} -10 C u0 p0 c0 {9,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H17-19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {3,S} {8,S} {21,S} -6 *2 C u0 p0 c0 {4,S} {7,D} {20,S} -7 *3 C u0 p0 c0 {6,D} {9,S} {22,S} -8 C u0 p0 c0 {5,S} {10,D} {24,S} -9 C u0 p0 c0 {7,S} {11,D} {23,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {9,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C11H17-20 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {2,S} {9,S} {22,S} -8 C u0 p0 c0 {1,S} {10,D} {23,S} -9 C u0 p0 c0 {7,S} {11,D} {24,S} -10 C u0 p0 c0 {8,D} {25,S} {26,S} -11 C u0 p0 c0 {9,D} {27,S} {28,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {11,S} - -C12H19-5 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} -7 *2 C u0 p0 c0 {4,S} {9,D} {24,S} -8 C u0 p0 c0 {6,S} {12,D} {26,S} -9 *3 C u0 p0 c0 {7,D} {10,S} {25,S} -10 C u0 p0 c0 {9,S} {11,D} {27,S} -11 C u0 p0 c0 {10,D} {28,S} {29,S} -12 C u0 p0 c0 {8,D} {30,S} {31,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {12,S} -31 H u0 p0 c0 {12,S} - -C12H19-6 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {1,S} {11,D} {26,S} -9 *3 C u1 p0 c0 {2,S} {10,S} {25,S} -10 C u0 p0 c0 {9,S} {12,D} {27,S} -11 C u0 p0 c0 {8,D} {30,S} {31,S} -12 C u0 p0 c0 {10,D} {28,S} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} - -C11H15-21 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} -5 *2 C u0 p0 c0 {3,S} {6,D} {20,S} -6 *3 C u0 p0 c0 {5,D} {8,S} {22,S} -7 *1 C u1 p0 c0 {4,S} {10,S} {21,S} -8 C u0 p0 c0 {6,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {7,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-22 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {1,S} {8,S} {22,S} -8 C u0 p0 c0 {7,S} {9,D} {23,S} -9 C u0 p0 c0 {8,D} {24,S} {25,S} -10 C u0 p0 c0 {2,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C12H17-7 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {11,S} -7 *2 C u0 p0 c0 {4,S} {8,D} {24,S} -8 *3 C u0 p0 c0 {7,D} {9,S} {25,S} -9 C u0 p0 c0 {8,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {6,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C12H17-8 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {25,S} -9 C u0 p0 c0 {8,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {1,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C10H17-21 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {9,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *3 C u0 p0 c0 {5,S} {7,D} {8,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {22,S} -8 C u0 p0 c0 {6,S} {10,D} {23,S} -9 *1 C u1 p0 c0 {4,S} {24,S} {25,S} -10 C u0 p0 c0 {8,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C10H17-22 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -5 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,D} {25,S} -10 C u0 p0 c0 {9,D} {26,S} {27,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {10,S} - -C11H19-11 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -6 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -7 *3 C u0 p0 c0 {5,S} {9,D} {10,S} -8 *1 C u1 p0 c0 {3,S} {6,S} {26,S} -9 *2 C u0 p0 c0 {4,S} {7,D} {27,S} -10 C u0 p0 c0 {7,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C11H19-12 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} -10 C u0 p0 c0 {9,S} {11,D} {28,S} -11 C u0 p0 c0 {10,D} {29,S} {30,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {11,S} - -C12H21-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {10,S} {19,S} {20,S} -5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} -7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -8 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -9 *3 C u0 p0 c0 {7,S} {10,D} {11,S} -10 *2 C u0 p0 c0 {4,S} {9,D} {30,S} -11 C u0 p0 c0 {9,S} {12,D} {31,S} -12 C u0 p0 c0 {11,D} {32,S} {33,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {6,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {12,S} - -C12H21-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} -9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} -10 *3 C u1 p0 c0 {2,S} {9,S} {11,S} -11 C u0 p0 c0 {10,S} {12,D} {31,S} -12 C u0 p0 c0 {11,D} {32,S} {33,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {12,S} - -C12H19-7 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *3 C u0 p0 c0 {5,S} {7,D} {9,S} -7 *2 C u0 p0 c0 {4,S} {6,D} {24,S} -8 *1 C u1 p0 c0 {3,S} {10,S} {25,S} -9 C u0 p0 c0 {6,S} {12,D} {27,S} -10 C u0 p0 c0 {8,S} {11,D} {26,S} -11 C u0 p0 c0 {10,D} {28,S} {29,S} -12 C u0 p0 c0 {9,D} {30,S} {31,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {12,S} -31 H u0 p0 c0 {12,S} - -C12H19-8 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {14,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {10,S} -9 C u0 p0 c0 {2,S} {11,D} {26,S} -10 C u0 p0 c0 {8,S} {12,D} {27,S} -11 C u0 p0 c0 {9,D} {28,S} {29,S} -12 C u0 p0 c0 {10,D} {30,S} {31,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {11,S} -29 H u0 p0 c0 {11,S} -30 H u0 p0 c0 {12,S} -31 H u0 p0 c0 {12,S} - -C13H21 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} -8 *3 C u0 p0 c0 {6,S} {9,D} {11,S} -9 *2 C u0 p0 c0 {4,S} {8,D} {28,S} -10 C u0 p0 c0 {7,S} {12,D} {29,S} -11 C u0 p0 c0 {8,S} {13,D} {30,S} -12 C u0 p0 c0 {10,D} {31,S} {32,S} -13 C u0 p0 c0 {11,D} {33,S} {34,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {12,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {13,S} -34 H u0 p0 c0 {13,S} - -C13H21-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} -8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {11,S} -10 C u0 p0 c0 {1,S} {12,D} {29,S} -11 C u0 p0 c0 {9,S} {13,D} {30,S} -12 C u0 p0 c0 {10,D} {31,S} {32,S} -13 C u0 p0 c0 {11,D} {33,S} {34,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {8,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {12,S} -32 H u0 p0 c0 {12,S} -33 H u0 p0 c0 {13,S} -34 H u0 p0 c0 {13,S} - -C12H17-9 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} -4 *4 C u0 p0 c0 {2,S} {9,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *3 C u0 p0 c0 {5,S} {7,D} {8,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {24,S} -8 C u0 p0 c0 {6,S} {10,D} {26,S} -9 *1 C u1 p0 c0 {4,S} {11,S} {25,S} -10 C u0 p0 c0 {8,D} {27,S} {28,S} -11 C u0 p0 c0 {9,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C12H17-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *7 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {2,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C13H19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} -5 C u0 p0 c0 {7,S} {22,S} {23,S} {24,S} -6 C u0 p0 c0 {8,S} {25,S} {26,S} {27,S} -7 *3 C u0 p0 c0 {5,S} {9,D} {10,S} -8 *1 C u1 p0 c0 {3,S} {6,S} {12,S} -9 *2 C u0 p0 c0 {4,S} {7,D} {28,S} -10 C u0 p0 c0 {7,S} {11,D} {29,S} -11 C u0 p0 c0 {10,D} {30,S} {31,S} -12 C u0 p0 c0 {8,S} {13,T} -13 C u0 p0 c0 {12,T} {32,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {5,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {6,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {13,S} - -C13H19-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} -8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} -10 C u0 p0 c0 {9,S} {11,D} {29,S} -11 C u0 p0 c0 {10,D} {30,S} {31,S} -12 C u0 p0 c0 {1,S} {13,T} -13 C u0 p0 c0 {12,T} {32,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} 18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {8,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {13,S} - -C9H13-37 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -5 *2 C u0 p0 c0 {3,S} {6,D} {18,S} -6 *3 C u0 p0 c0 {5,D} {8,S} {19,S} -7 *1 C u1 p0 c0 {4,S} {20,S} {21,S} -8 C u0 p0 c0 {6,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} 20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} -C9H13-38 +C10H9-11 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} -5 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -6 *4 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {1,S} {8,S} {21,S} -8 C u0 p0 c0 {7,S} {9,T} -9 C u0 p0 c0 {8,T} {22,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,B} {3,B} {10,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *2 C u0 p0 c0 {8,S} {9,D} {16,S} +8 *4 C u0 p0 c0 {7,S} {10,D} {17,S} +9 *3 C u0 p0 c0 {7,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {1,S} {8,D} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C10H15-33 +C10H9-10 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {22,S} -7 *2 C u0 p0 c0 {4,S} {8,D} {23,S} -8 *3 C u0 p0 c0 {7,D} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *3 C u1 p0 c0 {1,S} {6,S} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,S} {9,D} {14,S} +7 C u0 p0 c0 {5,D} {9,S} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {6,D} {7,S} {15,S} +10 C u0 p0 c0 {8,D} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C10H15-34 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {11,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 *3 C u1 p0 c0 {2,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} +C10H9-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {8,S} {9,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +9 *2 C u0 p0 c0 {1,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {19,S} 11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} - -C11H17-21 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {8,S} {16,S} {17,S} -5 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -8 *2 C u0 p0 c0 {4,S} {9,D} {26,S} -9 *3 C u0 p0 c0 {8,D} {10,S} {27,S} -10 C u0 p0 c0 {9,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} -C11H17-22 +C10H9-12 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {12,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {17,S} {18,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -8 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} -9 *3 C u1 p0 c0 {2,S} {10,S} {27,S} -10 C u0 p0 c0 {9,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *4 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 *3 C u1 p0 c0 {1,S} {18,S} {19,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 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C11H15-23 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -5 *1 C u1 p0 c0 {4,S} {7,S} {21,S} -6 *2 C u0 p0 c0 {3,S} {8,D} {20,S} -7 C u0 p0 c0 {5,S} {9,D} {22,S} -8 *3 C u0 p0 c0 {6,D} {10,S} {23,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {6,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} - -C11H15-24 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {13,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {8,S} {12,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {9,D} {22,S} -8 *3 C u1 p0 c0 {2,S} {10,S} {23,S} -9 C u0 p0 c0 {7,D} {24,S} {25,S} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {9,S} -26 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} -C12H17-11 +C10H9-15 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {8,S} -7 *2 C u0 p0 c0 {4,S} {9,D} {24,S} -8 C u0 p0 c0 {6,S} {10,D} {25,S} -9 *3 C u0 p0 c0 {7,D} {11,S} {26,S} -10 C u0 p0 c0 {8,D} {27,S} {28,S} -11 C u0 p0 c0 {9,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} +1 *4 C u0 p0 c0 {3,S} {9,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *1 C u1 p0 c0 {1,S} {2,S} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {14,S} +5 C u0 p0 c0 {2,B} {8,B} {18,S} +6 C u0 p0 c0 {4,B} {7,B} {15,S} +7 C u0 p0 c0 {6,B} {8,B} {16,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *2 C u0 p0 c0 {1,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {10,S} -C12H17-12 +C10H9-14 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {1,S} {10,D} {25,S} -9 *3 C u1 p0 c0 {2,S} {11,S} {26,S} -10 C u0 p0 c0 {8,D} {27,S} {28,S} -11 C u0 p0 c0 {9,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 *3 C u1 p0 c0 {4,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} -C11H13-15 +C7H13-23 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -5 *2 C u0 p0 c0 {3,S} {7,D} {20,S} -6 *1 C u1 p0 c0 {4,S} {8,S} {21,S} -7 *3 C u0 p0 c0 {5,D} {9,S} {22,S} -8 C u0 p0 c0 {6,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C11H13-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {1,S} {9,S} {22,S} -8 C u0 p0 c0 {2,S} {10,T} -9 C u0 p0 c0 {7,S} {11,T} -10 C u0 p0 c0 {8,T} {23,S} -11 C u0 p0 c0 {9,T} {24,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {10,S} -24 H u0 p0 c0 {11,S} - -C12H15-7 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *1 C u1 p0 c0 {3,S} {5,S} {9,S} -7 *2 C u0 p0 c0 {4,S} {8,D} {24,S} -8 *3 C u0 p0 c0 {7,D} {10,S} {25,S} -9 C u0 p0 c0 {6,S} {12,T} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 C u0 p0 c0 {9,T} {27,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C12H15-8 +C10H9-16 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 *7 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {3,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {2,S} {10,S} {25,S} -9 C u0 p0 c0 {1,S} {11,T} -10 C u0 p0 c0 {8,S} {12,T} -11 C u0 p0 c0 {9,T} {27,S} -12 C u0 p0 c0 {10,T} {26,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *2 C u0 p0 c0 {1,S} {2,S} {10,D} +5 C u0 p0 c0 {3,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {9,B} {18,S} +7 C u0 p0 c0 {5,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {16,S} +9 C u0 p0 c0 {6,B} {8,B} {17,S} +10 *3 C u1 p0 c0 {4,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {10,S} + +C7H13-28 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {12,S} -27 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C10H15-35 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -3 *5 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} -4 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {19,S} {20,S} {21,S} -6 *3 C u0 p0 c0 {5,S} {7,D} {9,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {22,S} -8 *1 C u1 p0 c0 {4,S} {23,S} {24,S} -9 C u0 p0 c0 {6,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {1,S} +C8H15 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +3 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +7 *2 C u0 p0 c0 {3,S} {8,D} {21,S} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {10,S} -C10H15-36 +C6H9 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *6 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} -5 *7 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} -7 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {9,S} -9 C u0 p0 c0 {8,S} {10,T} -10 C u0 p0 c0 {9,T} {25,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {4,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C8H15-19 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {2,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C11H17-23 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {16,S} {17,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {18,S} {19,S} -5 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} -6 C u0 p0 c0 {7,S} {23,S} {24,S} {25,S} -7 *3 C u0 p0 c0 {6,S} {9,D} {10,S} -8 *1 C u1 p0 c0 {3,S} {5,S} {26,S} -9 *2 C u0 p0 c0 {4,S} {7,D} {27,S} -10 C u0 p0 c0 {7,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {6,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {9,S} -28 H u0 p0 c0 {11,S} - -C11H17-24 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {20,S} {21,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {9,S} {25,S} {26,S} {27,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {10,S} -10 C u0 p0 c0 {9,S} {11,T} -11 C u0 p0 c0 {10,T} {28,S} -12 H u0 p0 c0 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +C8H15-18 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C12H19-9 +C7H5 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} -5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} -6 C u0 p0 c0 {8,S} {27,S} {28,S} {29,S} -7 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} -8 *1 C u1 p0 c0 {3,S} {5,S} {6,S} -9 *3 C u0 p0 c0 {7,S} {10,D} {11,S} -10 *2 C u0 p0 c0 {4,S} {9,D} {30,S} -11 C u0 p0 c0 {9,S} {12,T} -12 C u0 p0 c0 {11,T} {31,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {7,S} -27 H u0 p0 c0 {6,S} -28 H u0 p0 c0 {6,S} -29 H u0 p0 c0 {6,S} -30 H u0 p0 c0 {10,S} -31 H u0 p0 c0 {12,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *7 C u0 p0 c0 {1,S} {4,D} {10,S} +3 *2 C u0 p0 c0 {1,S} {6,T} +4 *6 C u0 p0 c0 {2,D} {5,D} +5 *4 C u0 p0 c0 {4,D} {7,D} +6 *3 C u0 p0 c0 {3,T} {11,S} +7 *1 C u1 p0 c0 {5,D} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} -C12H19-10 +C8H15-15 multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {10,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {18,S} {19,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {14,S} {15,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} -8 C u0 p0 c0 {1,S} {25,S} {26,S} {27,S} -9 C u0 p0 c0 {10,S} {28,S} {29,S} {30,S} -10 *3 C u1 p0 c0 {2,S} {9,S} {11,S} -11 C u0 p0 c0 {10,S} {12,T} -12 C u0 p0 c0 {11,T} {31,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {9,S} -30 H u0 p0 c0 {9,S} -31 H u0 p0 c0 {12,S} +1 *6 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {7,D} {20,S} +7 *3 C u0 p0 c0 {5,S} {6,D} {21,S} +8 *1 C u1 p0 c0 {4,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C12H17-13 +C8H15-14 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *4 C u0 p0 c0 {1,S} {8,S} {17,S} {18,S} -4 *5 C u0 p0 c0 {2,S} {7,S} {19,S} {20,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *3 C u0 p0 c0 {5,S} {7,D} {11,S} -7 *2 C u0 p0 c0 {4,S} {6,D} {25,S} -8 *1 C u1 p0 c0 {3,S} {9,S} {24,S} -9 C u0 p0 c0 {8,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {6,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +5 *7 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 *6 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {8,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C12H17-14 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {8,S} {14,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {13,S} -3 *4 C u0 p0 c0 {2,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {1,S} {6,S} {21,S} {22,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {11,S} -9 C u0 p0 c0 {2,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {27,S} {28,S} -11 C u0 p0 c0 {8,S} {12,T} -12 C u0 p0 c0 {11,T} {29,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {10,S} -29 H u0 p0 c0 {12,S} - -C13H19-3 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} -5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} -6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} -8 *3 C u0 p0 c0 {6,S} {9,D} {12,S} -9 *2 C u0 p0 c0 {4,S} {8,D} {28,S} -10 C u0 p0 c0 {7,S} {11,D} {29,S} -11 C u0 p0 c0 {10,D} {30,S} {31,S} -12 C u0 p0 c0 {8,S} {13,T} -13 C u0 p0 c0 {12,T} {32,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {5,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {13,S} - -C13H19-4 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {21,S} {22,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} -8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {12,S} -10 C u0 p0 c0 {1,S} {11,D} {29,S} -11 C u0 p0 c0 {10,D} {30,S} {31,S} -12 C u0 p0 c0 {9,S} {13,T} -13 C u0 p0 c0 {12,T} {32,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {8,S} -29 H u0 p0 c0 {10,S} -30 H u0 p0 c0 {11,S} -31 H u0 p0 c0 {11,S} -32 H u0 p0 c0 {13,S} - -C12H15-9 -multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {1,S} {7,S} {19,S} {20,S} -4 *4 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} -5 C u0 p0 c0 {6,S} {21,S} {22,S} {23,S} -6 *3 C u0 p0 c0 {5,S} {7,D} {9,S} -7 *2 C u0 p0 c0 {3,S} {6,D} {24,S} -8 *1 C u1 p0 c0 {4,S} {10,S} {25,S} -9 C u0 p0 c0 {6,S} {12,T} -10 C u0 p0 c0 {8,S} {11,T} -11 C u0 p0 c0 {10,T} {26,S} -12 C u0 p0 c0 {9,T} {27,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C12H15-10 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {21,S} {22,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -5 *7 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *6 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {8,S} {23,S} {24,S} {25,S} -8 *3 C u1 p0 c0 {1,S} {7,S} {10,S} -9 C u0 p0 c0 {2,S} {11,T} -10 C u0 p0 c0 {8,S} {12,T} -11 C u0 p0 c0 {9,T} {26,S} -12 C u0 p0 c0 {10,T} {27,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {3,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {12,S} - -C13H17 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {14,S} {15,S} -2 *7 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {18,S} {19,S} -4 *5 C u0 p0 c0 {2,S} {9,S} {20,S} {21,S} -5 C u0 p0 c0 {7,S} {25,S} {26,S} {27,S} -6 C u0 p0 c0 {8,S} {22,S} {23,S} {24,S} -7 *1 C u1 p0 c0 {3,S} {5,S} {10,S} -8 *3 C u0 p0 c0 {6,S} {9,D} {11,S} -9 *2 C u0 p0 c0 {4,S} {8,D} {28,S} -10 C u0 p0 c0 {7,S} {12,T} -11 C u0 p0 c0 {8,S} {13,T} -12 C u0 p0 c0 {10,T} {29,S} -13 C u0 p0 c0 {11,T} {30,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {6,S} -23 H u0 p0 c0 {6,S} -24 H u0 p0 c0 {6,S} -25 H u0 p0 c0 {5,S} -26 H u0 p0 c0 {5,S} -27 H u0 p0 c0 {5,S} -28 H u0 p0 c0 {9,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {13,S} - -C13H17-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {14,S} -3 *4 C u0 p0 c0 {1,S} {5,S} {19,S} {20,S} -4 *5 C u0 p0 c0 {2,S} {6,S} {21,S} {22,S} -5 *6 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *7 C u0 p0 c0 {4,S} {5,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {23,S} {24,S} {25,S} -8 C u0 p0 c0 {9,S} {26,S} {27,S} {28,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {11,S} -10 C u0 p0 c0 {1,S} {12,T} -11 C u0 p0 c0 {9,S} {13,T} -12 C u0 p0 c0 {10,T} {29,S} -13 C u0 p0 c0 {11,T} {30,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {4,S} -22 H u0 p0 c0 {4,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {7,S} -26 H u0 p0 c0 {8,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {8,S} -29 H u0 p0 c0 {12,S} -30 H u0 p0 c0 {13,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C6H5O2 +C7H13-24 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u1 p2 c0 {1,S} -3 *2 C u0 p0 c0 {1,S} {4,B} {5,B} -4 *3 C u0 p0 c0 {3,B} {6,B} {9,S} -5 C u0 p0 c0 {3,B} {8,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {6,B} {8,B} {11,S} -8 C u0 p0 c0 {5,B} {7,B} {12,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +5 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,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 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H5O2-2 +C7H9 multiplicity 2 -1 *4 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {3,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 *3 C u1 p0 c0 {3,S} {6,S} {9,S} -5 C u0 p0 c0 {3,S} {7,D} {10,S} -6 C u0 p0 c0 {4,S} {8,D} {11,S} -7 C u0 p0 c0 {5,D} {8,S} {13,S} -8 C u0 p0 c0 {6,D} {7,S} {12,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {8,S} -13 H u0 p0 c0 {7,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C6H5O2-3 +C7H13-27 multiplicity 2 -1 *1 O u1 p2 c0 {7,S} -2 O u0 p2 c0 {8,D} -3 *7 C u0 p0 c0 {4,D} {5,S} {10,S} -4 *5 C u0 p0 c0 {3,D} {6,S} {9,S} -5 *6 C u0 p0 c0 {3,S} {7,D} {11,S} -6 *2 C u0 p0 c0 {4,S} {8,D} {12,S} -7 *4 C u0 p0 c0 {1,S} {5,D} {13,S} -8 *3 C u0 p0 c0 {2,D} {6,D} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {7,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 *2 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C6H5O2-4 +C8H15-13 multiplicity 2 -1 *1 O u0 p2 c0 {3,S} {7,S} -2 O u0 p2 c0 {8,D} -3 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {10,S} -5 *7 C u0 p0 c0 {4,D} {6,S} {11,S} -6 *6 C u0 p0 c0 {5,S} {7,D} {12,S} -7 *4 C u0 p0 c0 {1,S} {6,D} {13,S} -8 *3 C u1 p0 c0 {2,D} {3,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} -13 H u0 p0 c0 {7,S} +1 *7 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +4 *5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *1 C u1 p0 c0 {3,S} {5,S} {20,S} +7 *2 C u0 p0 c0 {4,S} {8,D} {21,S} +8 *3 C u0 p0 c0 {7,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C7H5 +C7H13-26 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *7 C u0 p0 c0 {1,S} {4,D} {10,S} -3 *2 C u0 p0 c0 {1,S} {6,T} -4 *6 C u0 p0 c0 {2,D} {5,D} -5 *4 C u0 p0 c0 {4,D} {7,D} -6 *3 C u0 p0 c0 {3,T} {11,S} -7 *1 C u1 p0 c0 {5,D} {12,S} +1 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {6,S} -12 H u0 p0 c0 {7,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} C7H5-2 multiplicity 2 @@ -14394,156 +1903,74 @@ multiplicity 2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {7,S} -C12H17-15 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} -2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -4 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} -5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} -6 *2 C u0 p0 c0 {4,S} {8,B} {9,B} -7 *1 C u1 p0 c0 {3,S} {4,S} {24,S} -8 *3 C u0 p0 c0 {6,B} {10,B} {25,S} -9 C u0 p0 c0 {6,B} {12,B} {29,S} -10 C u0 p0 c0 {8,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {9,B} {11,B} {28,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {1,S} -16 H u0 p0 c0 {1,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {4,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {9,S} - -C12H17-16 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} -3 *4 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} -4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {12,S} {27,S} -11 C u0 p0 c0 {8,S} {12,D} {29,S} -12 C u0 p0 c0 {10,S} {11,D} {28,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {11,S} - -C12H17-17 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} -4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} -7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {12,S} {27,S} -11 C u0 p0 c0 {8,S} {12,D} {29,S} -12 C u0 p0 c0 {10,S} {11,D} {28,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {11,S} - -C12H17-18 +C7H13-21 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {18,S} {19,S} -3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} -5 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} -6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} -7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} -8 C u0 p0 c0 {6,B} {11,B} {27,S} -9 C u0 p0 c0 {7,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {8,B} {10,B} {26,S} -12 *1 C u1 p0 c0 {1,S} {28,S} {29,S} -13 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u0 p0 c0 {2,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} +7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {2,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C12H17-19 +C7H13-20 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -4 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} -6 *2 C u0 p0 c0 {3,S} {8,B} {9,B} -7 *1 C u1 p0 c0 {2,S} {4,S} {24,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C12H17-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {15,S} {16,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +4 *4 C u0 p0 c0 {6,S} {7,S} {19,S} {20,S} +5 C u0 p0 c0 {2,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {4,S} {8,B} {9,B} +7 *1 C u1 p0 c0 {3,S} {4,S} {24,S} 8 *3 C u0 p0 c0 {6,B} {10,B} {25,S} 9 C u0 p0 c0 {6,B} {12,B} {29,S} 10 C u0 p0 c0 {8,B} {11,B} {26,S} 11 C u0 p0 c0 {10,B} {12,B} {27,S} 12 C u0 p0 c0 {9,B} {11,B} {28,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {1,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} 21 H u0 p0 c0 {5,S} 22 H u0 p0 c0 {5,S} 23 H u0 p0 c0 {5,S} @@ -14554,14 +1981,14 @@ multiplicity 2 28 H u0 p0 c0 {12,S} 29 H u0 p0 c0 {9,S} -C12H17-20 +C12H17-17 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} -4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} -6 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} 7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} 8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} 9 C u0 p0 c0 {1,S} {10,D} {26,S} @@ -14571,10 +1998,10 @@ multiplicity 2 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {3,S} 21 H u0 p0 c0 {3,S} 22 H u0 p0 c0 {7,S} @@ -14586,14 +2013,14 @@ multiplicity 2 28 H u0 p0 c0 {12,S} 29 H u0 p0 c0 {11,S} -C12H17-21 +C12H17-16 multiplicity 2 1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {20,S} {21,S} -4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 *4 C u0 p0 c0 {2,S} {3,S} {18,S} {19,S} -6 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {20,S} {21,S} +4 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +5 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {5,S} {7,S} {14,S} {15,S} 7 C u0 p0 c0 {6,S} {22,S} {23,S} {24,S} 8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} 9 C u0 p0 c0 {1,S} {10,D} {26,S} @@ -14603,10 +2030,10 @@ multiplicity 2 13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} 20 H u0 p0 c0 {3,S} 21 H u0 p0 c0 {3,S} 22 H u0 p0 c0 {7,S} @@ -14618,60 +2045,143 @@ multiplicity 2 28 H u0 p0 c0 {12,S} 29 H u0 p0 c0 {11,S} -C12H17-22 +C8H15-5 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} -2 C u0 p0 c0 {1,S} {3,S} {16,S} {17,S} -3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {1,S} {12,S} {18,S} {19,S} -5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} -6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} -7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} -8 C u0 p0 c0 {6,B} {11,B} {27,S} -9 C u0 p0 c0 {7,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {8,B} {10,B} {26,S} -12 *1 C u1 p0 c0 {4,S} {28,S} {29,S} -13 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {6,S} {18,S} {19,S} {20,S} +6 *3 C u0 p0 c0 {4,S} {5,S} {7,D} +7 *2 C u0 p0 c0 {2,S} {6,D} {21,S} +8 *1 C u1 p0 c0 {3,S} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} 20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +8 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} 23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} -C12H17-23 +C7H13-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -4 C u0 p0 c0 {5,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {4,S} {21,S} {22,S} {23,S} -6 *2 C u0 p0 c0 {2,S} {8,B} {9,B} -7 *1 C u1 p0 c0 {3,S} {4,S} {24,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C5H9-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {1,S} {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C7H13-22 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {19,S} {20,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C12H17-19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {7,S} {15,S} {16,S} +3 *5 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +4 *4 C u0 p0 c0 {3,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 *2 C u0 p0 c0 {3,S} {8,B} {9,B} +7 *1 C u1 p0 c0 {2,S} {4,S} {24,S} 8 *3 C u0 p0 c0 {6,B} {10,B} {25,S} 9 C u0 p0 c0 {6,B} {12,B} {29,S} 10 C u0 p0 c0 {8,B} {11,B} {26,S} 11 C u0 p0 c0 {10,B} {12,B} {27,S} 12 C u0 p0 c0 {9,B} {11,B} {28,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {3,S} -19 H u0 p0 c0 {2,S} -20 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} 21 H u0 p0 c0 {5,S} 22 H u0 p0 c0 {5,S} 23 H u0 p0 c0 {5,S} @@ -14682,91 +2192,27 @@ multiplicity 2 28 H u0 p0 c0 {12,S} 29 H u0 p0 c0 {9,S} -C12H17-24 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *4 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -6 *6 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} -7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {12,S} {27,S} -11 C u0 p0 c0 {8,S} {12,D} {29,S} -12 C u0 p0 c0 {10,S} {11,D} {28,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {11,S} - -C12H17-25 -multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {5,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *6 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -5 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -6 *4 C u0 p0 c0 {3,S} {4,S} {18,S} {19,S} -7 C u0 p0 c0 {5,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {12,S} {27,S} -11 C u0 p0 c0 {8,S} {12,D} {29,S} -12 C u0 p0 c0 {10,S} {11,D} {28,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {11,S} - -C12H17-26 +C12H17-18 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {13,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *4 C u0 p0 c0 {2,S} {12,S} {18,S} {19,S} -5 C u0 p0 c0 {3,S} {20,S} {21,S} {22,S} +1 *4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {18,S} {19,S} +3 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 C u0 p0 c0 {3,S} {5,S} {14,S} {15,S} +5 C u0 p0 c0 {4,S} {20,S} {21,S} {22,S} 6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} 7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} 8 C u0 p0 c0 {6,B} {11,B} {27,S} 9 C u0 p0 c0 {7,B} {10,B} {24,S} 10 C u0 p0 c0 {9,B} {11,B} {25,S} 11 C u0 p0 c0 {8,B} {10,B} {26,S} -12 *1 C u1 p0 c0 {4,S} {28,S} {29,S} +12 *1 C u1 p0 c0 {1,S} {28,S} {29,S} 13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {2,S} -17 H u0 p0 c0 {2,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {2,S} +19 H u0 p0 c0 {2,S} 20 H u0 p0 c0 {5,S} 21 H u0 p0 c0 {5,S} 22 H u0 p0 c0 {5,S} @@ -14778,159 +2224,278 @@ multiplicity 2 28 H u0 p0 c0 {12,S} 29 H u0 p0 c0 {12,S} -C12H17-27 +C8H15-2 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {19,S} {20,S} -4 *4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} -6 *2 C u0 p0 c0 {3,S} {8,B} {9,B} -7 *1 C u1 p0 c0 {4,S} {5,S} {24,S} -8 *3 C u0 p0 c0 {6,B} {10,B} {25,S} -9 C u0 p0 c0 {6,B} {12,B} {29,S} -10 C u0 p0 c0 {8,B} {11,B} {26,S} -11 C u0 p0 c0 {10,B} {12,B} {27,S} -12 C u0 p0 c0 {9,B} {11,B} {28,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {1,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *6 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C5H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {2,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C5H9-7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C9H17-11 +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *3 C u0 p0 c0 {5,S} {6,S} {8,D} +8 *2 C u0 p0 c0 {3,S} {7,D} {24,S} +9 *1 C u1 p0 c0 {4,S} {25,S} {26,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {3,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {5,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {10,S} -27 H u0 p0 c0 {11,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C12H17-28 +C8H15-20 +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-21 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *4 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *7 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {12,S} {27,S} -11 C u0 p0 c0 {8,S} {12,D} {29,S} -12 C u0 p0 c0 {10,S} {11,D} {28,S} -13 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {1,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C12H17-29 +C6H11-4 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {20,S} {21,S} -4 *7 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *4 C u0 p0 c0 {3,S} {5,S} {18,S} {19,S} -7 C u0 p0 c0 {2,S} {22,S} {23,S} {24,S} -8 *3 C u1 p0 c0 {1,S} {11,S} {25,S} -9 C u0 p0 c0 {1,S} {10,D} {26,S} -10 C u0 p0 c0 {9,D} {12,S} {27,S} -11 C u0 p0 c0 {8,S} {12,D} {29,S} -12 C u0 p0 c0 {10,S} {11,D} {28,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C8H15-23 +multiplicity 2 +1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} +4 *4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 *2 C u0 p0 c0 {3,S} {5,S} {8,D} +7 *1 C u1 p0 c0 {4,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {3,S} -21 H u0 p0 c0 {3,S} -22 H u0 p0 c0 {7,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {7,S} -25 H u0 p0 c0 {8,S} -26 H u0 p0 c0 {9,S} -27 H u0 p0 c0 {10,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} -C12H17-30 +C6H11-17 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} -2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -4 *4 C u0 p0 c0 {3,S} {12,S} {18,S} {19,S} -5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} -6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} -7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} -8 C u0 p0 c0 {6,B} {11,B} {27,S} -9 C u0 p0 c0 {7,B} {10,B} {24,S} -10 C u0 p0 c0 {9,B} {11,B} {25,S} -11 C u0 p0 c0 {8,B} {10,B} {26,S} -12 *1 C u1 p0 c0 {4,S} {28,S} {29,S} -13 H u0 p0 c0 {1,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} -16 H u0 p0 c0 {3,S} -17 H u0 p0 c0 {3,S} -18 H u0 p0 c0 {4,S} -19 H u0 p0 c0 {4,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,S} -22 H u0 p0 c0 {5,S} -23 H u0 p0 c0 {7,S} -24 H u0 p0 c0 {9,S} -25 H u0 p0 c0 {10,S} -26 H u0 p0 c0 {11,S} -27 H u0 p0 c0 {8,S} -28 H u0 p0 c0 {12,S} -29 H u0 p0 c0 {12,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-7 +C6H11-16 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-8 +C6H11-15 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {5,S} {7,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-14 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} 3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} 4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {2,S} {13,S} {14,S} -6 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} @@ -14939,180 +2504,437 @@ multiplicity 2 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-9 +C6H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C6H11-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 *4 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {1,S} {5,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C6H11-11 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} +1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {5,D} {15,S} +5 *3 C u0 p0 c0 {3,S} {4,D} {14,S} +6 *1 C u1 p0 c0 {2,S} {16,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C5H9-10 +C6H11-10 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} -C6H11-13 +C5H7-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *4 C u0 p0 c0 {2,S} {3,D} {9,S} +5 *3 C u1 p0 c0 {1,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C6H11-19 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} +6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H11-14 +C9H11 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {5,B} {6,B} +4 *1 C u1 p0 c0 {1,S} {2,S} {15,S} +5 *3 C u0 p0 c0 {3,B} {7,B} {16,S} +6 C u0 p0 c0 {3,B} {9,B} {20,S} +7 C u0 p0 c0 {5,B} {8,B} {17,S} +8 C u0 p0 c0 {7,B} {9,B} {18,S} +9 C u0 p0 c0 {6,B} {8,B} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {6,S} + +C10H9-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {10,D} +3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 C u0 p0 c0 {2,S} {9,D} {16,S} +9 *3 C u0 p0 c0 {8,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C6H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +5 *4 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +6 *3 C u1 p0 c0 {1,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} + +C10H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {10,D} +3 *3 C u0 p0 c0 {1,B} {5,B} {11,S} +4 C u0 p0 c0 {1,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {2,D} {19,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {5,B} {6,B} +4 *1 C u0 p0 c0 {1,S} {2,D} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {9,B} {17,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {7,B} {9,B} {15,S} +9 C u0 p0 c0 {6,B} {8,B} {16,S} +10 *3 C u1 p0 c0 {1,S} {18,S} {19,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 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C10H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *6 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {4,B} {5,B} {12,S} +7 *2 C u0 p0 c0 {1,S} {9,D} {15,S} +8 *4 C u0 p0 c0 {2,S} {10,D} {16,S} +9 *3 C u0 p0 c0 {7,D} {17,S} {18,S} +10 *1 C u1 p0 c0 {8,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +3 *3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {1,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {16,S} +7 C u0 p0 c0 {5,B} {6,B} {17,S} +8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} -C6H11-15 +C6H11-9 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {2,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {1,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {14,S} +5 *2 C u0 p0 c0 {2,S} {6,D} {15,S} +6 *3 C u0 p0 c0 {5,D} {16,S} {17,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} - -C6H11-16 -multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C6H11-17 +C6H11-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 *2 C u0 p0 c0 {1,S} {6,D} {13,S} -5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +6 *3 C u1 p0 c0 {1,S} {4,S} {5,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} -C6H11-18 +C10H9-9 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} -3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *3 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {2,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {14,S} +7 *4 C u0 p0 c0 {1,S} {10,D} {16,S} +8 C u0 p0 c0 {9,D} {10,S} {17,S} +9 C u0 p0 c0 {8,D} {18,S} {19,S} +10 *1 C u1 p0 c0 {7,D} {8,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} -C6H11-19 +C10H9-8 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} -5 *1 C u1 p0 c0 {2,S} {14,S} {15,S} -6 *3 C u0 p0 c0 {4,D} {16,S} {17,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *3 C u1 p0 c0 {1,S} {6,S} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {4,S} {9,D} {14,S} +7 C u0 p0 c0 {5,D} {9,S} {16,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {6,D} {7,S} {15,S} +10 C u0 p0 c0 {8,D} {18,S} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} + +C8H15-17 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +6 *2 C u0 p0 c0 {3,S} {8,D} {19,S} +7 *1 C u1 p0 c0 {1,S} {20,S} {21,S} +8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} + +C8H15-16 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {18,S} {19,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {14,S} {15,S} +7 C u0 p0 c0 {8,S} {20,S} {21,S} {22,S} +8 *3 C u1 p0 c0 {1,S} {7,S} {23,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {2,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {8,S} C6H11-20 multiplicity 2 @@ -15134,84 +2956,139 @@ multiplicity 2 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -C7H13-17 +C6H5O2-2 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {3,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {9,S} +5 C u0 p0 c0 {3,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {8,D} {11,S} +7 C u0 p0 c0 {5,D} {8,S} {13,S} +8 C u0 p0 c0 {6,D} {7,S} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {7,S} + +C6H5O2-3 +multiplicity 2 +1 *1 O u1 p2 c0 {7,S} +2 O u0 p2 c0 {8,D} +3 *7 C u0 p0 c0 {4,D} {5,S} {10,S} +4 *5 C u0 p0 c0 {3,D} {6,S} {9,S} +5 *6 C u0 p0 c0 {3,S} {7,D} {11,S} +6 *2 C u0 p0 c0 {4,S} {8,D} {12,S} +7 *4 C u0 p0 c0 {1,S} {5,D} {13,S} +8 *3 C u0 p0 c0 {2,D} {6,D} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +C6H5O2-4 +multiplicity 2 +1 *1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {8,D} +3 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *7 C u0 p0 c0 {4,D} {6,S} {11,S} +6 *6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +8 *3 C u1 p0 c0 {2,D} {3,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} +13 H u0 p0 c0 {7,S} + +C10H7 +multiplicity 2 +1 *4 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {13,S} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 *6 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {8,B} {15,S} +7 *5 C u0 p0 c0 {4,D} {9,S} {16,S} +8 *1 C u1 p0 c0 {1,B} {6,B} +9 *2 C u0 p0 c0 {7,S} {10,T} +10 *3 C u0 p0 c0 {9,T} {17,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} 14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {10,S} -C7H13-18 +C3H7O2 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +1 *4 O u0 p2 c0 {2,S} {3,S} +2 *1 O u1 p2 c0 {1,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +4 *2 C u0 p0 c0 {3,S} {5,D} {8,S} +5 *3 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {3,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} + +C9H9 +multiplicity 2 +1 C u0 p0 c0 {9,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 *3 C u0 p0 c0 {2,B} {5,B} {13,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u0 p0 c0 {4,B} {6,B} {17,S} +8 *4 C u0 p0 c0 {2,S} {9,D} {18,S} +9 *1 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} -C7H13-19 +C10H9 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {2,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +3 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 *1 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {17,S} +8 *6 C u0 p0 c0 {3,D} {9,S} {15,S} +9 *4 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {18,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} -C7H13-20 +C6H11-18 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {6,S} {8,S} 3 *4 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} 4 *1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} 5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +6 *3 C u1 p0 c0 {2,S} {16,S} {17,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} @@ -15222,394 +3099,359 @@ multiplicity 2 15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {6,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} - -C7H13-21 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} -5 *2 C u0 p0 c0 {2,S} {4,S} {7,D} -6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C7H13-22 +C9H9-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 *1 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {1,S} {19,S} {20,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {15,S} +8 C u0 p0 c0 {6,D} {7,S} {16,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} 10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H13-23 +C9H9-9 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {3,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {1,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *4 C u0 p0 c0 {1,S} {4,B} {9,B} +3 *2 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {15,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {6,B} {9,B} {16,S} +8 *3 C u0 p0 c0 {3,D} {17,S} {18,S} +9 *1 C u1 p0 c0 {2,B} {7,B} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} -C7H13-24 +C5H7 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -5 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C7H13-25 +C9H9-4 multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {2,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} -C7H13-26 +C9H9-5 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,B} {4,B} +2 *4 C u0 p0 c0 {1,S} {8,S} {9,D} +3 *3 C u0 p0 c0 {1,B} {5,B} {10,S} +4 C u0 p0 c0 {1,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 *1 C u1 p0 c0 {2,S} {17,S} {18,S} +9 C u0 p0 c0 {2,D} {15,S} {16,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +C9H9-6 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {4,S} {8,D} {14,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {6,D} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {17,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} -C7H13-27 +C3H7O2-2 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 *2 C u0 p0 c0 {1,S} {7,D} {16,S} -6 *1 C u1 p0 c0 {3,S} {17,S} {18,S} -7 *3 C u0 p0 c0 {5,D} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 *1 O u0 p2 c0 {2,S} {3,S} +2 *4 O u0 p2 c0 {1,S} {4,S} +3 *2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 *3 C u1 p0 c0 {3,S} {9,S} {10,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} + +C9H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 *3 C u1 p0 c0 {1,S} {7,S} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 C u0 p0 c0 {5,S} {9,D} {16,S} +8 C u0 p0 c0 {6,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} 15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C9H9-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 *2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,D} +4 *3 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {16,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u0 p0 c0 {6,B} {8,B} {15,S} +8 C u0 p0 c0 {5,B} {7,B} {17,S} +9 *1 C u1 p0 c0 {3,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} 16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} -C7H13-28 +C7H9-6 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {7,S} {9,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {2,S} {19,S} {20,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 *7 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C8H15-17 +C7H9-4 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 *2 C u0 p0 c0 {3,S} {8,D} {19,S} -7 *1 C u1 p0 c0 {1,S} {20,S} {21,S} -8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} -9 H u0 p0 c0 {2,S} +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C8H15-18 +C7H9-5 multiplicity 2 -1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} -4 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -5 *5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +1 *5 C u0 p0 c0 {2,D} {4,S} {9,S} +2 *7 C u0 p0 c0 {1,D} {3,S} {8,S} +3 *6 C u0 p0 c0 {2,S} {5,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {12,S} +6 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +7 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} - -C8H15-19 -multiplicity 2 -1 *6 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 *2 C u0 p0 c0 {2,S} {8,D} {19,S} -7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} -8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +13 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 {6,S} -C8H15-20 +C7H9-2 multiplicity 2 -1 *6 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} -3 *5 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 *4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} -9 H u0 p0 c0 {2,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C8H15-21 +C7H9-3 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *6 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *4 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} -5 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -6 *2 C u0 p0 c0 {1,S} {8,D} {19,S} -7 *1 C u1 p0 c0 {3,S} {20,S} {21,S} -8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C8H15-22 +C7H11-2 multiplicity 2 -1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 *2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 *6 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} -5 *4 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {2,S} {22,S} {23,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {16,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {17,S} +7 *5 C u0 p0 c0 {2,S} {6,D} {18,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} -C8H15-23 +C9H17-7 multiplicity 2 -1 *7 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 *6 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -3 *5 C u0 p0 c0 {1,S} {6,S} {13,S} {14,S} -4 *4 C u0 p0 c0 {2,S} {7,S} {15,S} {16,S} -5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} -6 *2 C u0 p0 c0 {3,S} {5,S} {8,D} -7 *1 C u1 p0 c0 {4,S} {20,S} {21,S} -8 *3 C u0 p0 c0 {6,D} {22,S} {23,S} -9 H u0 p0 c0 {1,S} +1 *6 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *7 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 *4 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +4 *5 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 *1 C u1 p0 c0 {3,S} {5,S} {6,S} +8 *2 C u0 p0 c0 {4,S} {9,D} {24,S} +9 *3 C u0 p0 c0 {8,D} {25,S} {26,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} 15 H u0 p0 c0 {4,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {5,S} 19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} -22 H u0 p0 c0 {8,S} -23 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} -C8H15-24 +C4H7 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 *5 C u0 p0 c0 {1,S} {4,S} {13,S} {14,S} -3 *1 C u0 p0 c0 {1,S} {6,S} {17,S} {18,S} -4 *7 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 *6 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 *4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} -8 *3 C u1 p0 c0 {1,S} {22,S} {23,S} -9 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C9H17-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +4 *5 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +5 *6 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *7 C u0 p0 c0 {4,S} {5,S} {13,S} {14,S} +7 C u0 p0 c0 {1,S} {19,S} {20,S} {21,S} +8 C u0 p0 c0 {1,S} {22,S} {23,S} {24,S} +9 *3 C u1 p0 c0 {2,S} {25,S} {26,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} 17 H u0 p0 c0 {3,S} 18 H u0 p0 c0 {3,S} 19 H u0 p0 c0 {7,S} @@ -15617,4 +3459,68 @@ multiplicity 2 21 H u0 p0 c0 {7,S} 22 H u0 p0 c0 {8,S} 23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {9,S} + +C12H17-30 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {13,S} +2 *7 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +4 *4 C u0 p0 c0 {3,S} {12,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {20,S} {21,S} {22,S} +6 *2 C u0 p0 c0 {1,S} {7,B} {8,B} +7 *3 C u0 p0 c0 {6,B} {9,B} {23,S} +8 C u0 p0 c0 {6,B} {11,B} {27,S} +9 C u0 p0 c0 {7,B} {10,B} {24,S} +10 C u0 p0 c0 {9,B} {11,B} {25,S} +11 C u0 p0 c0 {8,B} {10,B} {26,S} +12 *1 C u1 p0 c0 {4,S} {28,S} {29,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {9,S} +25 H u0 p0 c0 {10,S} +26 H u0 p0 c0 {11,S} +27 H u0 p0 c0 {8,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {12,S} + +C9H17-12 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {19,S} {20,S} +4 *6 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 *7 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +6 *4 C u0 p0 c0 {3,S} {4,S} {17,S} {18,S} +7 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +8 C u0 p0 c0 {9,S} {24,S} {25,S} {26,S} +9 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {3,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {8,S} diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 1e7373bb6a..f56d3f03f2 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -665,7 +665,7 @@ entry( index = 33, - label = "C4H7O <=> C4H7O-2", + label = "C3H7O2 <=> C3H7O2-2", degeneracy = 1.0, kinetics = Arrhenius( A = (2.724e+10, 's^-1', '*|/', 3), @@ -701,5806 +701,46 @@ entry( index = 34, - label = "C6H9-5 <=> C6H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (125.52, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSM;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 35, - label = "C6H7 <=> C6H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (167.36, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMM;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 36, - label = "C7H9-7 <=> C7H9-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (125.52, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_MSMS;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 37, - label = "C7H9-5 <=> C7H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (167.36, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SMSM;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 38, - label = "C14H13 <=> C14H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (125.52, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_MMSR;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 39, - label = "C14H13-3 <=> C14H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (167.36, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_RSMM;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 40, - label = "C14H13-5 <=> C14H13-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 's^-1'), - n = 0.21, - Ea = (188.28, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SMMS;multiplebond_intra;radadd_intra -""", -) - -entry( - index = 41, - label = "C5H7 <=> C5H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.41e+10, 's^-1'), - n = 0.21, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""BMK/cbsb7 + 1D-HR""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 42, - label = "C6H9-7 <=> C6H9-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.73e+09, 's^-1'), - n = 0.21, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""BMK/cbsb7 + 1D-HR""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_DSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 43, - label = "C5H7 <=> C5H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.41e+10, 's^-1'), - n = 0.21, - Ea = (53.5552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess, i.e. 821""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_MS;multiplebond_intra;radadd_intra_cdsingle -""", -) - -entry( - index = 44, - label = "C6H9-7 <=> C6H9-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.73e+09, 's^-1'), - n = 0.21, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Guess, i.e. 822""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_MSR;multiplebond_intra;radadd_intra_cdsingle -""", -) - -entry( - index = 45, - label = "C7H13 <=> C7H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.35e+09, 's^-1'), - n = 0.21, - Ea = (31.4218, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd -""", -) - -entry( - index = 46, - label = "C8H15 <=> C8H15-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.05e+09, 's^-1'), - n = 0.21, - Ea = (29.6227, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 47, - label = "C8H13 <=> C8H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.08e+09, 's^-1'), - n = 0.21, - Ea = (65.647, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd -""", -) - -entry( - index = 48, - label = "C9H15 <=> C9H15-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.04e+09, 's^-1'), - n = 0.21, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 49, - label = "C8H11 <=> C8H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.45e+09, 's^-1'), - n = 0.21, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt -""", -) - -entry( - index = 50, - label = "C9H13 <=> C9H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.57e+09, 's^-1'), - n = 0.21, - Ea = (58.6597, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 51, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.68e+09, 's^-1'), - n = 0.21, - Ea = (19.7485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 52, - label = "C7H13-3 <=> C7H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.26e+09, 's^-1'), - n = 0.21, - Ea = (29.9574, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 53, - label = "C8H15-3 <=> C8H15-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.52e+10, 's^-1'), - n = 0.21, - Ea = (30.8779, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 54, - label = "C9H17 <=> C9H17-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.1e+10, 's^-1'), - n = 0.21, - Ea = (29.0788, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 55, - label = "C9H15-3 <=> C9H15-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.44e+10, 's^-1'), - n = 0.21, - Ea = (65.103, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 56, - label = "C10H17 <=> C10H17-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.09e+10, 's^-1'), - n = 0.21, - Ea = (67.6553, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 57, - label = "C9H13-3 <=> C9H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.57e+10, 's^-1'), - n = 0.21, - Ea = (53.8481, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 58, - label = "C10H15 <=> C10H15-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.7e+10, 's^-1'), - n = 0.21, - Ea = (58.1158, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 59, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.02e+11, 's^-1'), - n = 0.21, - Ea = (19.2046, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 60, - label = "C8H15-5 <=> C8H15-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.81e+09, 's^-1'), - n = 0.21, - Ea = (28.8278, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 61, - label = "C9H17-3 <=> C9H17-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.89e+10, 's^-1'), - n = 0.21, - Ea = (29.7482, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 62, - label = "C10H19 <=> C10H19-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.85e+10, 's^-1'), - n = 0.21, - Ea = (27.9491, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 63, - label = "C10H17-3 <=> C10H17-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.25e+11, 's^-1'), - n = 0.21, - Ea = (63.9315, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 64, - label = "C11H19 <=> C11H19-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.83e+10, 's^-1'), - n = 0.21, - Ea = (66.4838, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 65, - label = "C10H15-3 <=> C10H15-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.31e+10, 's^-1'), - n = 0.21, - Ea = (52.7184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 66, - label = "C11H17 <=> C11H17-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.53e+10, 's^-1'), - n = 0.21, - Ea = (56.9442, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 67, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.71e+11, 's^-1'), - n = 0.21, - Ea = (18.0749, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 68, - label = "C8H13-3 <=> C8H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.04e+09, 's^-1'), - n = 0.21, - Ea = (17.1544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 69, - label = "C9H15-5 <=> C9H15-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.04e+10, 's^-1'), - n = 0.21, - Ea = (18.0749, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 70, - label = "C10H17-5 <=> C10H17-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.38e+09, 's^-1'), - n = 0.21, - Ea = (16.2758, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 71, - label = "C10H15-5 <=> C10H15-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.31e+10, 's^-1'), - n = 0.21, - Ea = (52.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 72, - label = "C11H17-3 <=> C11H17-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.33e+09, 's^-1'), - n = 0.21, - Ea = (54.8522, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 73, - label = "C10H13 <=> C10H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.49e+10, 's^-1'), - n = 0.21, - Ea = (41.045, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 74, - label = "C11H15 <=> C11H15-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.57e+10, 's^-1'), - n = 0.21, - Ea = (45.3127, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 75, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.89e+10, 's^-1'), - n = 0.21, - Ea = (6.40152, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 76, - label = "C9H15-7 <=> C9H15-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.65e+09, 's^-1'), - n = 0.21, - Ea = (18.1586, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 77, - label = "C10H17-7 <=> C10H17-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.44e+10, 's^-1'), - n = 0.21, - Ea = (19.079, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 78, - label = "C11H19-3 <=> C11H19-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.65e+09, 's^-1'), - n = 0.21, - Ea = (17.2799, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 79, - label = "C11H17-5 <=> C11H17-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.16e+10, 's^-1'), - n = 0.21, - Ea = (53.2623, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 80, - label = "C12H19 <=> C12H19-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.58e+09, 's^-1'), - n = 0.21, - Ea = (55.8146, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 81, - label = "C11H15-3 <=> C11H15-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.78e+10, 's^-1'), - n = 0.21, - Ea = (42.0492, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 82, - label = "C12H17 <=> C12H17-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.88e+10, 's^-1'), - n = 0.21, - Ea = (46.275, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 83, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.06e+10, 's^-1'), - n = 0.21, - Ea = (7.40568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 84, - label = "C8H11-3 <=> C8H11-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.6e+09, 's^-1'), - n = 0.21, - Ea = (16.4431, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 85, - label = "C9H13-5 <=> C9H13-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.41e+10, 's^-1'), - n = 0.21, - Ea = (17.3636, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 86, - label = "C10H15-7 <=> C10H15-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.38e+10, 's^-1'), - n = 0.21, - Ea = (15.5645, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 87, - label = "C10H13-3 <=> C10H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.34e+10, 's^-1'), - n = 0.21, - Ea = (51.5469, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 88, - label = "C11H15-5 <=> C11H15-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.37e+10, 's^-1'), - n = 0.21, - Ea = (54.0991, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 89, - label = "C10H11-9 <=> C10H11-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.22e+10, 's^-1'), - n = 0.21, - Ea = (40.3338, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 90, - label = "C11H13 <=> C11H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.39e+10, 's^-1'), - n = 0.21, - Ea = (44.5596, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 91, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.28e+11, 's^-1'), - n = 0.21, - Ea = (5.69024, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 92, - label = "C9H13-7 <=> C9H13-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.84e+09, 's^-1'), - n = 0.21, - Ea = (17.6146, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 93, - label = "C10H15-9 <=> C10H15-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.57e+10, 's^-1'), - n = 0.21, - Ea = (18.5351, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 94, - label = "C11H17-7 <=> C11H17-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.06e+09, 's^-1'), - n = 0.21, - Ea = (16.736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 95, - label = "C11H15-7 <=> C11H15-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.44e+10, 's^-1'), - n = 0.21, - Ea = (52.7602, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 96, - label = "C12H17-3 <=> C12H17-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.99e+09, 's^-1'), - n = 0.21, - Ea = (55.3125, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 97, - label = "C11H13-3 <=> C11H13-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.88e+10, 's^-1'), - n = 0.21, - Ea = (41.5053, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 98, - label = "C12H15 <=> C12H15-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.98e+10, 's^-1'), - n = 0.21, - Ea = (45.773, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 99, - label = "C6H11 <=> C6H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.44e+10, 's^-1'), - n = 0.21, - Ea = (6.86176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 100, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.84e+10, 's^-1'), - n = 0.21, - Ea = (36.7355, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_cs2H -""", -) - -entry( - index = 101, - label = "C5H9 <=> C5H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.57e+11, 's^-1'), - n = 0.21, - Ea = (37.656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHNd -""", -) - -entry( - index = 102, - label = "C6H11-3 <=> C6H11-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.06e+10, 's^-1'), - n = 0.21, - Ea = (35.8569, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 103, - label = "C6H9-3 <=> C6H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.44e+11, 's^-1'), - n = 0.21, - Ea = (71.8811, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCd -""", -) - -entry( - index = 104, - label = "C7H11-3 <=> C7H11-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.99e+10, 's^-1'), - n = 0.21, - Ea = (74.4334, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 105, - label = "C6H7-3 <=> C6H7-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.88e+11, 's^-1'), - n = 0.21, - Ea = (60.6262, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHCt -""", -) - -entry( - index = 106, - label = "C7H9-9 <=> C7H9-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.98e+11, 's^-1'), - n = 0.21, - Ea = (64.8938, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 107, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.44e+11, 's^-1'), - n = 0.21, - Ea = (25.9826, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 108, - label = "C5H9-3 <=> C5H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.04e+11, 's^-1'), - n = 0.21, - Ea = (36.1916, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 109, - label = "C6H11-5 <=> C6H11-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.7e+12, 's^-1'), - n = 0.21, - Ea = (37.1121, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 110, - label = "C7H13-5 <=> C7H13-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.47e+11, 's^-1'), - n = 0.21, - Ea = (35.313, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 111, - label = "C7H11-5 <=> C7H11-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.72e+12, 's^-1'), - n = 0.21, - Ea = (71.3372, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 112, - label = "C8H13-5 <=> C8H13-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.39e+11, 's^-1'), - n = 0.21, - Ea = (73.8894, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 113, - label = "C7H9-11 <=> C7H9-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.97e+12, 's^-1'), - n = 0.21, - Ea = (60.0822, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 114, - label = "C8H11-5 <=> C8H11-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.08e+12, 's^-1'), - n = 0.21, - Ea = (64.3499, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 115, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.81e+12, 's^-1'), - n = 0.21, - Ea = (25.4387, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 116, - label = "C6H11-7 <=> C6H11-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.77e+11, 's^-1'), - n = 0.21, - Ea = (35.0619, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 117, - label = "C7H13-7 <=> C7H13-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.53e+12, 's^-1'), - n = 0.21, - Ea = (35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 118, - label = "C8H15-7 <=> C8H15-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.42e+12, 's^-1'), - n = 0.21, - Ea = (34.1833, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 119, - label = "C8H13-7 <=> C8H13-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.58e+12, 's^-1'), - n = 0.21, - Ea = (70.1657, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 120, - label = "C9H15-9 <=> C9H15-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.41e+12, 's^-1'), - n = 0.21, - Ea = (72.7179, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 121, - label = "C8H11-7 <=> C8H11-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.31e+12, 's^-1'), - n = 0.21, - Ea = (58.9526, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 122, - label = "C9H13-9 <=> C9H13-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.48e+12, 's^-1'), - n = 0.21, - Ea = (63.1784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 123, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.31e+13, 's^-1'), - n = 0.21, - Ea = (24.309, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 124, - label = "C6H9-9 <=> C6H9-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.34e+11, 's^-1'), - n = 0.21, - Ea = (23.3886, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 125, - label = "C7H11-7 <=> C7H11-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.56e+12, 's^-1'), - n = 0.21, - Ea = (24.309, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 126, - label = "C8H13-9 <=> C8H13-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.9e+11, 's^-1'), - n = 0.21, - Ea = (22.5099, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 127, - label = "C8H11-9 <=> C8H11-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.31e+12, 's^-1'), - n = 0.21, - Ea = (58.5342, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 128, - label = "C9H13-11 <=> C9H13-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.86e+11, 's^-1'), - n = 0.21, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 129, - label = "C8H9 <=> C8H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.14e+12, 's^-1'), - n = 0.21, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 130, - label = "C9H11-5 <=> C9H11-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+12, 's^-1'), - n = 0.21, - Ea = (51.5469, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 131, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.52e+12, 's^-1'), - n = 0.21, - Ea = (12.6357, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 132, - label = "C7H11-9 <=> C7H11-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.8e+11, 's^-1'), - n = 0.21, - Ea = (24.3927, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 133, - label = "C8H13-11 <=> C8H13-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.87e+12, 's^-1'), - n = 0.21, - Ea = (25.3132, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 134, - label = "C9H15-11 <=> C9H15-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.88e+11, 's^-1'), - n = 0.21, - Ea = (23.5141, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 135, - label = "C9H13-13 <=> C9H13-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.97e+12, 's^-1'), - n = 0.21, - Ea = (59.4965, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 136, - label = "C10H15-11 <=> C10H15-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.82e+11, 's^-1'), - n = 0.21, - Ea = (62.0487, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 137, - label = "C9H11-7 <=> C9H11-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.37e+12, 's^-1'), - n = 0.21, - Ea = (48.2834, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 138, - label = "C10H13-5 <=> C10H13-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.44e+12, 's^-1'), - n = 0.21, - Ea = (52.5092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 139, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.42e+12, 's^-1'), - n = 0.21, - Ea = (13.6398, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 140, - label = "C6H7-5 <=> C6H7-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.07e+11, 's^-1'), - n = 0.21, - Ea = (22.6773, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 141, - label = "C7H9-13 <=> C7H9-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.39e+12, 's^-1'), - n = 0.21, - Ea = (23.5978, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 142, - label = "C8H11-11 <=> C8H11-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.06e+12, 's^-1'), - n = 0.21, - Ea = (21.7986, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 143, - label = "C8H9-3 <=> C8H9-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.17e+12, 's^-1'), - n = 0.21, - Ea = (57.781, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 144, - label = "C9H11-9 <=> C9H11-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.05e+12, 's^-1'), - n = 0.21, - Ea = (60.3333, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 145, - label = "C8H7 <=> C8H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.48e+12, 's^-1'), - n = 0.21, - Ea = (46.5679, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 146, - label = "C9H9-13 <=> C9H9-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.61e+12, 's^-1'), - n = 0.21, - Ea = (50.7938, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 147, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.81e+12, 's^-1'), - n = 0.21, - Ea = (11.9244, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 148, - label = "C7H9-15 <=> C7H9-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.95e+11, 's^-1'), - n = 0.21, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 149, - label = "C8H11-13 <=> C8H11-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.97e+12, 's^-1'), - n = 0.21, - Ea = (24.7693, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 150, - label = "C9H13-15 <=> C9H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.19e+11, 's^-1'), - n = 0.21, - Ea = (22.9702, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 151, - label = "C9H11-11 <=> C9H11-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.18e+12, 's^-1'), - n = 0.21, - Ea = (58.9944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 152, - label = "C10H13-7 <=> C10H13-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.13e+11, 's^-1'), - n = 0.21, - Ea = (61.5466, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 153, - label = "C9H9-15 <=> C9H9-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.44e+12, 's^-1'), - n = 0.21, - Ea = (47.7394, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 154, - label = "C10H11-11 <=> C10H11-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.52e+12, 's^-1'), - n = 0.21, - Ea = (52.0071, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 155, - label = "C4H7 <=> C4H7-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.71e+12, 's^-1'), - n = 0.21, - Ea = (13.0959, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R4_S_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 156, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.52e+10, 's^-1'), - n = 0.21, - Ea = (71.0862, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cs2H -""", -) - -entry( - index = 157, - label = "C6H11-9 <=> C6H11-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.02e+11, 's^-1'), - n = 0.21, - Ea = (72.0066, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHNd -""", -) - -entry( - index = 158, - label = "C7H13-9 <=> C7H13-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.19e+10, 's^-1'), - n = 0.21, - Ea = (70.2075, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 159, - label = "C7H11-11 <=> C7H11-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.15e+11, 's^-1'), - n = 0.21, - Ea = (106.232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCd -""", -) - -entry( - index = 160, - label = "C8H13-13 <=> C8H13-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.16e+10, 's^-1'), - n = 0.21, - Ea = (108.784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 161, - label = "C7H9-17 <=> C7H9-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.43e+10, 's^-1'), - n = 0.21, - Ea = (94.9768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csHCt -""", -) - -entry( - index = 162, - label = "C8H11-15 <=> C8H11-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.82e+10, 's^-1'), - n = 0.21, - Ea = (99.2445, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 163, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.94e+11, 's^-1'), - n = 0.21, - Ea = (60.3333, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 164, - label = "C6H11-11 <=> C6H11-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.6e+11, 's^-1'), - n = 0.21, - Ea = (70.5422, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 165, - label = "C7H13-11 <=> C7H13-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.07e+12, 's^-1'), - n = 0.21, - Ea = (71.4627, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 166, - label = "C8H15-9 <=> C8H15-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.35e+11, 's^-1'), - n = 0.21, - Ea = (69.6636, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 167, - label = "C8H13-15 <=> C8H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.26e+12, 's^-1'), - n = 0.21, - Ea = (105.688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 168, - label = "C9H15-13 <=> C9H15-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.32e+11, 's^-1'), - n = 0.21, - Ea = (108.24, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 169, - label = "C8H11-17 <=> C8H11-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.81e+11, 's^-1'), - n = 0.21, - Ea = (94.4329, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 170, - label = "C9H13-17 <=> C9H13-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.22e+11, 's^-1'), - n = 0.21, - Ea = (98.7006, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 171, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.09e+12, 's^-1'), - n = 0.21, - Ea = (59.7894, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 172, - label = "C7H13-13 <=> C7H13-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.68e+11, 's^-1'), - n = 0.21, - Ea = (69.4126, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 173, - label = "C8H15-11 <=> C8H15-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.79e+12, 's^-1'), - n = 0.21, - Ea = (70.333, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 174, - label = "C9H17-5 <=> C9H17-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.62e+11, 's^-1'), - n = 0.21, - Ea = (68.5339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 175, - label = "C9H15-15 <=> C9H15-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.79e+12, 's^-1'), - n = 0.21, - Ea = (104.516, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 176, - label = "C10H17-9 <=> C10H17-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.57e+11, 's^-1'), - n = 0.21, - Ea = (107.069, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 177, - label = "C9H13-19 <=> C9H13-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.31e+12, 's^-1'), - n = 0.21, - Ea = (93.3032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 178, - label = "C10H15-13 <=> C10H15-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.38e+12, 's^-1'), - n = 0.21, - Ea = (97.529, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 179, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.18e+12, 's^-1'), - n = 0.21, - Ea = (58.6597, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 180, - label = "C7H11-13 <=> C7H11-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.25e+10, 's^-1'), - n = 0.21, - Ea = (57.7392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 181, - label = "C8H13-17 <=> C8H13-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.19e+11, 's^-1'), - n = 0.21, - Ea = (58.6597, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 182, - label = "C9H15-17 <=> C9H15-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.94e+11, 's^-1'), - n = 0.21, - Ea = (56.8606, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 183, - label = "C9H13-21 <=> C9H13-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.31e+12, 's^-1'), - n = 0.21, - Ea = (92.843, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 184, - label = "C10H15-15 <=> C10H15-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.92e+11, 's^-1'), - n = 0.21, - Ea = (95.437, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 185, - label = "C9H11-13 <=> C9H11-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.52e+11, 's^-1'), - n = 0.21, - Ea = (81.6298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 186, - label = "C10H13-9 <=> C10H13-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.76e+11, 's^-1'), - n = 0.21, - Ea = (85.8975, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 187, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.79e+12, 's^-1'), - n = 0.21, - Ea = (46.9863, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 188, - label = "C8H13-19 <=> C8H13-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.11e+11, 's^-1'), - n = 0.21, - Ea = (58.7434, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 189, - label = "C9H15-19 <=> C9H15-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.41e+11, 's^-1'), - n = 0.21, - Ea = (59.6638, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 190, - label = "C10H17-11 <=> C10H17-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.32e+11, 's^-1'), - n = 0.21, - Ea = (57.8647, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 191, - label = "C10H15-17 <=> C10H15-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.57e+12, 's^-1'), - n = 0.21, - Ea = (93.8471, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 192, - label = "C11H17-9 <=> C11H17-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.3e+11, 's^-1'), - n = 0.21, - Ea = (96.3994, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 193, - label = "C10H13-11 <=> C10H13-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.42e+11, 's^-1'), - n = 0.21, - Ea = (82.634, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 194, - label = "C11H15-9 <=> C11H15-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.7e+11, 's^-1'), - n = 0.21, - Ea = (86.8598, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 195, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.14e+12, 's^-1'), - n = 0.21, - Ea = (47.9905, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 196, - label = "C7H9-19 <=> C7H9-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.01e+11, 's^-1'), - n = 0.21, - Ea = (57.0279, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 197, - label = "C8H11-19 <=> C8H11-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.34e+12, 's^-1'), - n = 0.21, - Ea = (57.9484, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 198, - label = "C9H13-23 <=> C9H13-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.21e+11, 's^-1'), - n = 0.21, - Ea = (56.1493, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 199, - label = "C9H11-15 <=> C9H11-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.84e+12, 's^-1'), - n = 0.21, - Ea = (92.1317, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 200, - label = "C10H13-13 <=> C10H13-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.17e+11, 's^-1'), - n = 0.21, - Ea = (94.6839, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 201, - label = "C9H9-17 <=> C9H9-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.8e+11, 's^-1'), - n = 0.21, - Ea = (80.9186, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 202, - label = "C10H11-13 <=> C10H11-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.03e+12, 's^-1'), - n = 0.21, - Ea = (85.1444, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 203, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.88e+12, 's^-1'), - n = 0.21, - Ea = (46.275, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 204, - label = "C8H11-21 <=> C8H11-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.17e+11, 's^-1'), - n = 0.21, - Ea = (58.1994, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 205, - label = "C9H13-25 <=> C9H13-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7.81e+11, 's^-1'), - n = 0.21, - Ea = (59.1199, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 206, - label = "C10H15-19 <=> C10H15-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.45e+11, 's^-1'), - n = 0.21, - Ea = (57.3208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 207, - label = "C10H13-15 <=> C10H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.65e+12, 's^-1'), - n = 0.21, - Ea = (93.3032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 208, - label = "C11H15-11 <=> C11H15-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.43e+11, 's^-1'), - n = 0.21, - Ea = (95.8973, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 209, - label = "C10H11-15 <=> C10H11-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.71e+11, 's^-1'), - n = 0.21, - Ea = (82.0901, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 210, - label = "C11H13-5 <=> C11H13-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.01e+11, 's^-1'), - n = 0.21, - Ea = (86.3159, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 211, - label = "C5H9-5 <=> C5H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.26e+12, 's^-1'), - n = 0.21, - Ea = (47.4466, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R5_SS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 212, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.69e+10, 's^-1'), - n = 0.21, - Ea = (91.6714, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cs2H -""", -) - -entry( - index = 213, - label = "C7H11-15 <=> C7H11-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.13e+11, 's^-1'), - n = 0.21, - Ea = (92.5919, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHNd -""", -) - -entry( - index = 214, - label = "C8H13-21 <=> C8H13-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.55e+10, 's^-1'), - n = 0.21, - Ea = (90.7928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 215, - label = "C8H11-23 <=> C8H11-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+11, 's^-1'), - n = 0.21, - Ea = (126.775, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCd -""", -) - -entry( - index = 216, - label = "C9H13-27 <=> C9H13-28", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.52e+10, 's^-1'), - n = 0.21, - Ea = (129.327, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 217, - label = "C8H9-5 <=> C8H9-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.27e+10, 's^-1'), - n = 0.21, - Ea = (115.562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csHCt -""", -) - -entry( - index = 218, - label = "C9H11-17 <=> C9H11-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.7e+10, 's^-1'), - n = 0.21, - Ea = (119.788, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 219, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.27e+11, 's^-1'), - n = 0.21, - Ea = (80.9186, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 220, - label = "C7H11-17 <=> C7H11-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.78e+11, 's^-1'), - n = 0.21, - Ea = (91.1275, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 221, - label = "C8H13-23 <=> C8H13-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.19e+12, 's^-1'), - n = 0.21, - Ea = (92.048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 222, - label = "C9H15-21 <=> C9H15-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.73e+11, 's^-1'), - n = 0.21, - Ea = (90.2489, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 223, - label = "C9H13-29 <=> C9H13-30", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.52e+12, 's^-1'), - n = 0.21, - Ea = (126.231, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 224, - label = "C10H15-21 <=> C10H15-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.69e+11, 's^-1'), - n = 0.21, - Ea = (128.784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 225, - label = "C9H11-19 <=> C9H11-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.69e+11, 's^-1'), - n = 0.21, - Ea = (115.018, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 226, - label = "C10H13-17 <=> C10H13-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.14e+11, 's^-1'), - n = 0.21, - Ea = (119.244, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 227, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.44e+12, 's^-1'), - n = 0.21, - Ea = (80.3746, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 228, - label = "C8H13-25 <=> C8H13-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.98e+11, 's^-1'), - n = 0.21, - Ea = (89.956, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 229, - label = "C9H15-23 <=> C9H15-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.99e+12, 's^-1'), - n = 0.21, - Ea = (90.8765, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 230, - label = "C10H17-13 <=> C10H17-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.25e+11, 's^-1'), - n = 0.21, - Ea = (89.0774, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 231, - label = "C10H15-23 <=> C10H15-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.22e+12, 's^-1'), - n = 0.21, - Ea = (125.102, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 232, - label = "C11H17-11 <=> C11H17-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.19e+11, 's^-1'), - n = 0.21, - Ea = (127.654, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 233, - label = "C10H13-19 <=> C10H13-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.46e+12, 's^-1'), - n = 0.21, - Ea = (113.847, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 234, - label = "C11H15-13 <=> C11H15-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.53e+12, 's^-1'), - n = 0.21, - Ea = (118.114, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 235, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.77e+12, 's^-1'), - n = 0.21, - Ea = (79.2031, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 236, - label = "C8H11-25 <=> C8H11-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.03e+11, 's^-1'), - n = 0.21, - Ea = (78.2826, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 237, - label = "C9H13-31 <=> C9H13-32", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.88e+11, 's^-1'), - n = 0.21, - Ea = (79.2031, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 238, - label = "C10H15-25 <=> C10H15-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.16e+11, 's^-1'), - n = 0.21, - Ea = (77.404, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 239, - label = "C10H13-21 <=> C10H13-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.46e+12, 's^-1'), - n = 0.21, - Ea = (113.428, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 240, - label = "C11H15-15 <=> C11H15-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.14e+11, 's^-1'), - n = 0.21, - Ea = (115.98, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 241, - label = "C10H11-17 <=> C10H11-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.03e+11, 's^-1'), - n = 0.21, - Ea = (102.173, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 242, - label = "C11H13-7 <=> C11H13-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.29e+11, 's^-1'), - n = 0.21, - Ea = (106.441, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 243, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.99e+12, 's^-1'), - n = 0.21, - Ea = (67.5298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 244, - label = "C9H13-33 <=> C9H13-34", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.23e+11, 's^-1'), - n = 0.21, - Ea = (79.2868, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 245, - label = "C10H15-27 <=> C10H15-28", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.25e+11, 's^-1'), - n = 0.21, - Ea = (80.2073, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 246, - label = "C11H17-13 <=> C11H17-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.59e+11, 's^-1'), - n = 0.21, - Ea = (78.4082, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 247, - label = "C11H15-17 <=> C11H15-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.75e+12, 's^-1'), - n = 0.21, - Ea = (114.432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 248, - label = "C12H17-5 <=> C12H17-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.56e+11, 's^-1'), - n = 0.21, - Ea = (116.985, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 249, - label = "C11H13-9 <=> C11H13-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.03e+11, 's^-1'), - n = 0.21, - Ea = (103.177, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 250, - label = "C12H15-3 <=> C12H15-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.34e+11, 's^-1'), - n = 0.21, - Ea = (107.445, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 251, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.39e+12, 's^-1'), - n = 0.21, - Ea = (68.5339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 252, - label = "C8H9-7 <=> C8H9-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.23e+11, 's^-1'), - n = 0.21, - Ea = (77.5714, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 253, - label = "C9H11-21 <=> C9H11-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.49e+12, 's^-1'), - n = 0.21, - Ea = (78.4918, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 254, - label = "C10H13-23 <=> C10H13-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.68e+11, 's^-1'), - n = 0.21, - Ea = (76.6927, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 255, - label = "C10H11-19 <=> C10H11-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.16e+12, 's^-1'), - n = 0.21, - Ea = (112.717, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 256, - label = "C11H13-11 <=> C11H13-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.64e+11, 's^-1'), - n = 0.21, - Ea = (115.269, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 257, - label = "C10H9-17 <=> C10H9-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.09e+12, 's^-1'), - n = 0.21, - Ea = (101.462, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 258, - label = "C11H11 <=> C11H11-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.15e+12, 's^-1'), - n = 0.21, - Ea = (105.73, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 259, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.32e+12, 's^-1'), - n = 0.21, - Ea = (66.8185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 260, - label = "C9H11-23 <=> C9H11-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.3e+11, 's^-1'), - n = 0.21, - Ea = (78.7429, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 261, - label = "C10H13-25 <=> C10H13-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.69e+11, 's^-1'), - n = 0.21, - Ea = (79.6634, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 262, - label = "C11H15-19 <=> C11H15-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.73e+11, 's^-1'), - n = 0.21, - Ea = (77.8642, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 263, - label = "C11H13-13 <=> C11H13-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.84e+12, 's^-1'), - n = 0.21, - Ea = (113.888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 264, - label = "C12H15-5 <=> C12H15-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.7e+11, 's^-1'), - n = 0.21, - Ea = (116.441, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 265, - label = "C11H11-3 <=> C11H11-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.35e+11, 's^-1'), - n = 0.21, - Ea = (102.634, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 266, - label = "C12H13 <=> C12H13-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.68e+11, 's^-1'), - n = 0.21, - Ea = (106.901, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 267, - label = "C6H9 <=> C6H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.51e+12, 's^-1'), - n = 0.21, - Ea = (67.99, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R6_SMS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 268, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.71e+09, 's^-1'), - n = 0.21, - Ea = (36.61, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H -""", -) - -entry( - index = 269, - label = "C8H15-13 <=> C8H15-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.14e+10, 's^-1'), - n = 0.21, - Ea = (37.5305, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHNd -""", -) - -entry( - index = 270, - label = "C9H17-7 <=> C9H17-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.59e+09, 's^-1'), - n = 0.21, - Ea = (35.7314, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 271, - label = "C9H15-25 <=> C9H15-26", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.42e+10, 's^-1'), - n = 0.21, - Ea = (71.7556, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCd -""", -) - -entry( - index = 272, - label = "C10H17-15 <=> C10H17-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.56e+09, 's^-1'), - n = 0.21, - Ea = (74.3078, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 273, - label = "C9H13-35 <=> C9H13-36", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.36e+09, 's^-1'), - n = 0.21, - Ea = (60.5006, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csHCt -""", -) - -entry( - index = 274, - label = "C10H15-29 <=> C10H15-30", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.8e+09, 's^-1'), - n = 0.21, - Ea = (64.7683, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 275, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.31e+10, 's^-1'), - n = 0.21, - Ea = (25.8571, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 276, - label = "C8H15-15 <=> C8H15-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.8e+10, 's^-1'), - n = 0.21, - Ea = (36.0661, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 277, - label = "C9H17-9 <=> C9H17-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+11, 's^-1'), - n = 0.21, - Ea = (36.9866, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 278, - label = "C10H19-3 <=> C10H19-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.77e+10, 's^-1'), - n = 0.21, - Ea = (35.1874, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 279, - label = "C10H17-17 <=> C10H17-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.54e+11, 's^-1'), - n = 0.21, - Ea = (71.2117, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 280, - label = "C11H19-5 <=> C11H19-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.74e+10, 's^-1'), - n = 0.21, - Ea = (73.7639, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 281, - label = "C10H15-31 <=> C10H15-32", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.78e+10, 's^-1'), - n = 0.21, - Ea = (59.9567, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 282, - label = "C11H17-15 <=> C11H17-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.24e+10, 's^-1'), - n = 0.21, - Ea = (64.2244, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 283, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.48e+11, 's^-1'), - n = 0.21, - Ea = (25.3132, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 284, - label = "C9H17-11 <=> C9H17-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.01e+10, 's^-1'), - n = 0.21, - Ea = (34.9364, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 285, - label = "C10H19-5 <=> C10H19-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.01e+11, 's^-1'), - n = 0.21, - Ea = (35.8569, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 286, - label = "C11H21 <=> C11H21-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.32e+10, 's^-1'), - n = 0.21, - Ea = (34.0578, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 287, - label = "C11H19-7 <=> C11H19-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.26e+11, 's^-1'), - n = 0.21, - Ea = (70.0402, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 288, - label = "C12H21 <=> C12H21-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.26e+10, 's^-1'), - n = 0.21, - Ea = (72.5924, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 289, - label = "C11H17-17 <=> C11H17-18", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.47e+11, 's^-1'), - n = 0.21, - Ea = (58.827, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 290, - label = "C12H19-3 <=> C12H19-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.55e+11, 's^-1'), - n = 0.21, - Ea = (63.0529, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 291, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.83e+11, 's^-1'), - n = 0.21, - Ea = (24.1835, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdNd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 292, - label = "C9H15-27 <=> C9H15-28", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.04e+10, 's^-1'), - n = 0.21, - Ea = (23.263, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 293, - label = "C10H17-19 <=> C10H17-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.96e+10, 's^-1'), - n = 0.21, - Ea = (24.1835, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 294, - label = "C11H19-9 <=> C11H19-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.18e+10, 's^-1'), - n = 0.21, - Ea = (22.3844, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 295, - label = "C11H17-19 <=> C11H17-20", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.47e+11, 's^-1'), - n = 0.21, - Ea = (58.3668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 296, - label = "C12H19-5 <=> C12H19-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.16e+10, 's^-1'), - n = 0.21, - Ea = (60.9609, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 297, - label = "C11H15-21 <=> C11H15-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.08e+10, 's^-1'), - n = 0.21, - Ea = (47.1537, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 298, - label = "C12H17-7 <=> C12H17-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.35e+10, 's^-1'), - n = 0.21, - Ea = (51.4214, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 299, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.01e+11, 's^-1'), - n = 0.21, - Ea = (12.5102, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 300, - label = "C10H17-21 <=> C10H17-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.25e+10, 's^-1'), - n = 0.21, - Ea = (24.2672, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cs2H -""", -) - -entry( - index = 301, - label = "C11H19-11 <=> C11H19-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.34e+10, 's^-1'), - n = 0.21, - Ea = (25.1877, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHNd -""", -) - -entry( - index = 302, - label = "C12H21-3 <=> C12H21-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.62e+10, 's^-1'), - n = 0.21, - Ea = (23.3886, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 303, - label = "C12H19-7 <=> C12H19-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.77e+11, 's^-1'), - n = 0.21, - Ea = (59.371, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCd -""", -) - -entry( - index = 304, - label = "C13H21 <=> C13H21-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.59e+10, 's^-1'), - n = 0.21, - Ea = (61.9232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 305, - label = "C12H17-9 <=> C12H17-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.09e+10, 's^-1'), - n = 0.21, - Ea = (48.1578, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csHCt -""", -) - -entry( - index = 306, - label = "C13H19 <=> C13H19-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.41e+10, 's^-1'), - n = 0.21, - Ea = (52.3837, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 307, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.41e+11, 's^-1'), - n = 0.21, - Ea = (13.5143, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCd_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 308, - label = "C9H13-37 <=> C9H13-38", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.26e+10, 's^-1'), - n = 0.21, - Ea = (22.5518, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 309, - label = "C10H15-33 <=> C10H15-34", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.51e+11, 's^-1'), - n = 0.21, - Ea = (23.4722, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 310, - label = "C11H17-21 <=> C11H17-22", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.73e+10, 's^-1'), - n = 0.21, - Ea = (21.6731, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 311, - label = "C11H15-23 <=> C11H15-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.19e+11, 's^-1'), - n = 0.21, - Ea = (57.6555, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 312, - label = "C12H17-11 <=> C12H17-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.69e+10, 's^-1'), - n = 0.21, - Ea = (60.2078, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 313, - label = "C11H13-15 <=> C11H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.1e+11, 's^-1'), - n = 0.21, - Ea = (46.4424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 314, - label = "C12H15-7 <=> C12H15-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.16e+11, 's^-1'), - n = 0.21, - Ea = (50.6682, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_csNdCt -""", -) - -entry( - index = 315, - label = "C7H13-15 <=> C7H13-16", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.37e+11, 's^-1'), - n = 0.21, - Ea = (11.7989, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_HCt_pri;radadd_intra_cdsingleH -""", -) - -entry( - index = 316, - label = "C10H15-35 <=> C10H15-36", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.31e+10, 's^-1'), - n = 0.21, - Ea = (23.7233, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cs2H -""", -) - -entry( - index = 317, - label = "C11H17-23 <=> C11H17-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.79e+10, 's^-1'), - n = 0.21, - Ea = (24.6438, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHNd -""", -) - -entry( - index = 318, - label = "C12H19-9 <=> C12H19-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.76e+10, 's^-1'), - n = 0.21, - Ea = (22.8446, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdNd -""", -) - -entry( - index = 319, - label = "C12H17-13 <=> C12H17-14", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.86e+11, 's^-1'), - n = 0.21, - Ea = (58.827, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCd -""", -) - -entry( - index = 320, - label = "C13H19-3 <=> C13H19-4", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.73e+10, 's^-1'), - n = 0.21, - Ea = (61.4211, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCd -""", -) - -entry( - index = 321, - label = "C12H15-9 <=> C12H15-10", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.42e+10, 's^-1'), - n = 0.21, - Ea = (47.6139, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", - longDesc = -u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csHCt -""", -) - -entry( - index = 322, - label = "C13H17 <=> C13H17-2", + label = "C5H7 <=> C5H7-2", degeneracy = 1.0, kinetics = Arrhenius( - A = (6.76e+10, 's^-1'), + A = (5.41e+10, 's^-1'), n = 0.21, - Ea = (51.8816, 'kJ/mol'), + Ea = (53.5552, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", + rank = 6, + shortDesc = u"""BMK/cbsb7 + 1D-HR""", longDesc = u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_csNdCt +Converted to training reaction from rate rule: R5_DS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH """, ) entry( - index = 323, - label = "C7H13-15 <=> C7H13-16", + index = 35, + label = "C6H9-7 <=> C6H9-8", degeneracy = 1.0, kinetics = Arrhenius( - A = (2.54e+11, 's^-1'), + A = (8.73e+09, 's^-1'), n = 0.21, - Ea = (12.9704, 'kJ/mol'), + Ea = (16.736, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), ), - rank = 0, - shortDesc = u"""Aaron Vandeputte small GA method""", + rank = 6, + shortDesc = u"""BMK/cbsb7 + 1D-HR""", longDesc = u""" -Converted to training reaction from rate rule: R7_SSSS_D;doublebond_intra_NdCt_pri;radadd_intra_cdsingleH +Converted to training reaction from rate rule: R6_DSS_D;doublebond_intra_2H_pri;radadd_intra_cdsingleH """, ) entry( - index = 324, + index = 36, label = "C6H5O2 <=> C6H5O2-2", degeneracy = 1.0, kinetics = Arrhenius(A=(7.785e+11, 's^-1'), n=0.342, Ea=(24.448, 'kcal/mol'), T0=(1, 'K')), @@ -6523,7 +763,7 @@ ) entry( - index = 325, + index = 37, label = "C6H5O2-3 <=> C6H5O2-4", degeneracy = 1.0, kinetics = Arrhenius(A=(9.291e+11, 's^-1'), n=0.234, Ea=(29.132, 'kcal/mol'), T0=(1, 'K')), @@ -6546,7 +786,7 @@ ) entry( - index = 326, + index = 38, label = "C7H5 <=> C7H5-2", degeneracy = 1.0, kinetics = Arrhenius(A=(2.05e+09, 's^-1'), n=0.155, Ea=(42.35, 'kcal/mol'), T0=(1, 'K')), @@ -6569,7 +809,7 @@ ) entry( - index = 327, + index = 39, label = "C12H17-15 <=> C12H17-16", degeneracy = 1.0, kinetics = Arrhenius( @@ -6601,7 +841,7 @@ ) entry( - index = 328, + index = 40, label = "C12H17-17 <=> C12H17-18", degeneracy = 1.0, kinetics = Arrhenius( @@ -6633,7 +873,7 @@ ) entry( - index = 329, + index = 41, label = "C12H17-19 <=> C12H17-20", degeneracy = 1.0, kinetics = Arrhenius( @@ -6665,7 +905,7 @@ ) entry( - index = 330, + index = 42, label = "C12H17-21 <=> C12H17-22", degeneracy = 1.0, kinetics = Arrhenius( @@ -6697,7 +937,7 @@ ) entry( - index = 331, + index = 43, label = "C12H17-23 <=> C12H17-24", degeneracy = 1.0, kinetics = Arrhenius( @@ -6729,7 +969,7 @@ ) entry( - index = 332, + index = 44, label = "C12H17-25 <=> C12H17-26", degeneracy = 1.0, kinetics = Arrhenius( @@ -6761,7 +1001,7 @@ ) entry( - index = 333, + index = 45, label = "C12H17-27 <=> C12H17-28", degeneracy = 1.0, kinetics = Arrhenius( @@ -6793,7 +1033,7 @@ ) entry( - index = 334, + index = 46, label = "C12H17-29 <=> C12H17-30", degeneracy = 1.0, kinetics = Arrhenius( @@ -6825,7 +1065,7 @@ ) entry( - index = 335, + index = 47, label = "C4H7 <=> C4H7-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -6856,7 +1096,7 @@ ) entry( - index = 336, + index = 48, label = "C5H9 <=> C5H9-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -6887,7 +1127,7 @@ ) entry( - index = 337, + index = 49, label = "C6H11-3 <=> C6H11-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -6918,7 +1158,7 @@ ) entry( - index = 338, + index = 50, label = "C5H9-3 <=> C5H9-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -6949,7 +1189,7 @@ ) entry( - index = 339, + index = 51, label = "C5H9-7 <=> C5H9-8", degeneracy = 1.0, kinetics = Arrhenius( @@ -6980,7 +1220,7 @@ ) entry( - index = 340, + index = 52, label = "C5H9-9 <=> C5H9-10", degeneracy = 1.0, kinetics = Arrhenius( @@ -7011,7 +1251,7 @@ ) entry( - index = 341, + index = 53, label = "C6H11-13 <=> C6H11-14", degeneracy = 1.0, kinetics = Arrhenius( @@ -7042,7 +1282,7 @@ ) entry( - index = 342, + index = 54, label = "C6H11-7 <=> C6H11-8", degeneracy = 1.0, kinetics = Arrhenius( @@ -7073,7 +1313,7 @@ ) entry( - index = 343, + index = 55, label = "C5H9-5 <=> C5H9-6", degeneracy = 1.0, kinetics = Arrhenius( @@ -7104,7 +1344,7 @@ ) entry( - index = 344, + index = 56, label = "C6H11-9 <=> C6H11-10", degeneracy = 1.0, kinetics = Arrhenius( @@ -7135,7 +1375,7 @@ ) entry( - index = 345, + index = 57, label = "C7H13-9 <=> C7H13-10", degeneracy = 1.0, kinetics = Arrhenius( @@ -7166,7 +1406,7 @@ ) entry( - index = 346, + index = 58, label = "C6H11-11 <=> C6H11-12", degeneracy = 1.0, kinetics = Arrhenius( @@ -7197,7 +1437,7 @@ ) entry( - index = 347, + index = 59, label = "C6H11-15 <=> C6H11-16", degeneracy = 1.0, kinetics = Arrhenius( @@ -7228,7 +1468,7 @@ ) entry( - index = 348, + index = 60, label = "C6H11-17 <=> C6H11-18", degeneracy = 1.0, kinetics = Arrhenius( @@ -7259,7 +1499,7 @@ ) entry( - index = 349, + index = 61, label = "C6H11-19 <=> C6H11-20", degeneracy = 1.0, kinetics = Arrhenius( @@ -7290,7 +1530,7 @@ ) entry( - index = 350, + index = 62, label = "C7H13-17 <=> C7H13-18", degeneracy = 1.0, kinetics = Arrhenius( @@ -7321,7 +1561,7 @@ ) entry( - index = 351, + index = 63, label = "C7H13-19 <=> C7H13-20", degeneracy = 1.0, kinetics = Arrhenius( @@ -7352,7 +1592,7 @@ ) entry( - index = 352, + index = 64, label = "C7H13-13 <=> C7H13-14", degeneracy = 1.0, kinetics = Arrhenius( @@ -7383,7 +1623,7 @@ ) entry( - index = 353, + index = 65, label = "C6H11 <=> C6H11-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -7414,7 +1654,7 @@ ) entry( - index = 354, + index = 66, label = "C7H13 <=> C7H13-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -7445,7 +1685,7 @@ ) entry( - index = 355, + index = 67, label = "C8H15 <=> C8H15-2", degeneracy = 1.0, kinetics = Arrhenius( @@ -7476,7 +1716,7 @@ ) entry( - index = 356, + index = 68, label = "C7H13-3 <=> C7H13-4", degeneracy = 1.0, kinetics = Arrhenius( @@ -7507,7 +1747,7 @@ ) entry( - index = 357, + index = 69, label = "C7H13-21 <=> C7H13-22", degeneracy = 1.0, kinetics = Arrhenius( @@ -7538,7 +1778,7 @@ ) entry( - index = 358, + index = 70, label = "C7H13-23 <=> C7H13-24", degeneracy = 1.0, kinetics = Arrhenius( @@ -7569,7 +1809,7 @@ ) entry( - index = 359, + index = 71, label = "C7H13-25 <=> C7H13-26", degeneracy = 1.0, kinetics = Arrhenius( @@ -7600,7 +1840,7 @@ ) entry( - index = 360, + index = 72, label = "C7H13-27 <=> C7H13-28", degeneracy = 1.0, kinetics = Arrhenius( @@ -7631,7 +1871,7 @@ ) entry( - index = 361, + index = 73, label = "C8H15-17 <=> C8H15-18", degeneracy = 1.0, kinetics = Arrhenius( @@ -7662,7 +1902,7 @@ ) entry( - index = 362, + index = 74, label = "C8H15-19 <=> C8H15-20", degeneracy = 1.0, kinetics = Arrhenius( @@ -7693,7 +1933,7 @@ ) entry( - index = 363, + index = 75, label = "C8H15-21 <=> C8H15-22", degeneracy = 1.0, kinetics = Arrhenius( @@ -7724,7 +1964,7 @@ ) entry( - index = 364, + index = 76, label = "C8H15-5 <=> C8H15-6", degeneracy = 1.0, kinetics = Arrhenius( @@ -7755,7 +1995,7 @@ ) entry( - index = 365, + index = 77, label = "C7H13-15 <=> C7H13-16", degeneracy = 1.0, kinetics = Arrhenius( @@ -7786,7 +2026,7 @@ ) entry( - index = 366, + index = 78, label = "C8H15-13 <=> C8H15-14", degeneracy = 1.0, kinetics = Arrhenius( @@ -7817,7 +2057,7 @@ ) entry( - index = 367, + index = 79, label = "C9H17-7 <=> C9H17-8", degeneracy = 1.0, kinetics = Arrhenius( @@ -7848,7 +2088,7 @@ ) entry( - index = 368, + index = 80, label = "C8H15-15 <=> C8H15-16", degeneracy = 1.0, kinetics = Arrhenius( @@ -7879,7 +2119,7 @@ ) entry( - index = 369, + index = 81, label = "C8H15-23 <=> C8H15-24", degeneracy = 1.0, kinetics = Arrhenius( @@ -7910,7 +2150,7 @@ ) entry( - index = 370, + index = 82, label = "C9H17-11 <=> C9H17-12", degeneracy = 1.0, kinetics = Arrhenius( diff --git a/input/kinetics/families/R_Addition_COm/training/reactions.py b/input/kinetics/families/R_Addition_COm/training/reactions.py index 12fc7a4ecd..00088fb691 100644 --- a/input/kinetics/families/R_Addition_COm/training/reactions.py +++ b/input/kinetics/families/R_Addition_COm/training/reactions.py @@ -165,82 +165,6 @@ """, ) -entry( - index = 5, - label = "CH3 + CO <=> C2H3O", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.06e+11, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - Ea = (28.7859, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (500, 'K'), - ), - rank = 10, - shortDesc = u"""Baulch et al. [94]""", - longDesc = -u""" -[94] Baulch, D.L.; Cobos, C.J.; Cox, R.A.; Frank, P.; Hayman, G,; Just, T.; Kerr, J.A.; Murrells, T.; Pilling, M.J.; -Troe, J.; Walker, R.W.; Warnatz, J. J. Phys. Chem. Ref. Data 1994, 23, 847. - -CO + CH3 --> CH3C0. Extensive literature review. - -pg 871 Evaluated Kinetic Data for Combustion Modelling Supplement 1, Table 3. Combination reactions. - -RMG data matches reference data for k(infinity). - -Verified by Karma James - -pg.973-974: Discussion on evaluated data - -CH3+CO(+m) --> CH3CO(+m): RMG stores k_inf rate coefficient. The recommended rate - -coefficient comes from the preferred (from this reference) rxn rate and the equilibrium -constant (from Bencsura et al.) -MRH 31-Aug-2009 - -Converted to training reaction from rate rule: COm;C_methyl -""", -) - -entry( - index = 6, - label = "C2H5 + CO <=> C3H5O", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.51e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (20.125, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 10, - shortDesc = u"""Tsang et al [89] literature review.""", - longDesc = -u""" -[89] Tsang, W.; Hampson, R.F. J.Phys. Chem. Ref. Data 1986, 15, 1087. -CO + C2H5 --> C2H5CO. - -pg 1096, Chemical Kinetic Database For Combustion Chemistry, 2. Index of Reactions and Summary of Recommended Rate Expressions. No. 17,14. - -Verified by Karma James - -NOTE: Reported rate coefficients are for k_inf (MRH 11Aug2009) - -pg. 1178-1179: Discussion on evaluated data - -Recommended data (in the form of k_inf) comes from expression given by Watkins and Thompson - -Fall-off corrections and collision efficiencies are also available -(although we do not store them in RMG_database) -MRH 28-Aug-2009 - -Converted to training reaction from rate rule: COm;C_rad/H2/Cs -""", -) - entry( index = 7, label = "C2H3 + CO <=> C3H3O", diff --git a/input/kinetics/families/R_Addition_CSm/training/reactions.py b/input/kinetics/families/R_Addition_CSm/training/reactions.py index f3cf254efc..f14a5dafa1 100644 --- a/input/kinetics/families/R_Addition_CSm/training/reactions.py +++ b/input/kinetics/families/R_Addition_CSm/training/reactions.py @@ -7,26 +7,6 @@ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ -entry( - index = 1, - label = "H + CS <=> CHS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (20.92, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 0, - shortDesc = u"""Default""", - longDesc = -u""" -Converted to training reaction from rate rule: CSm;Y_rad -""", -) - entry( index = 2, label = "H + CS <=> CHS", diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index a2d594813f..09144ea375 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -466,19 +466,6 @@ """, ) -entry( - index = 23, - label = "C7H9-15 <=> C7H8-9 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", - longDesc = -u""" -Taken from entry: product24 <=> product13 + H -""", -) - entry( index = 24, label = "C6H6-4 + CH3 <=> C7H9-16", @@ -544,27 +531,27 @@ """, ) -entry( - index = 28, - label = "C7H7-2 <=> C7H6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -G3SX//B3LYP/6-31G(2df,p) -""", -) - +#entry( +# index = 28, +# label = "C7H7-2 <=> C7H6 + H", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(4.16e+10, 's^-1'), n=1.24, Ea=(65.98, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], +# title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', +# journal = 'The Journal of Physical Chemistry A', +# volume = '114 (6)', +# pages = '2275-2283', +# year = '2010', +# ), +# referenceType = "theory", +# rank = 4, +# longDesc = +#u""" +#G3SX//B3LYP/6-31G(2df,p) +#""", +#) +# entry( index = 29, label = "C3H4 + allyl <=> C6H9", @@ -695,19 +682,6 @@ """, ) -entry( - index = 38, - label = "C7H9-20 <=> C7H8-11 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4e+10, 's^-1'), n=1.27, Ea=(44.7, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: C3""", - longDesc = -u""" -Taken from entry: prod_14 <=> prod_15 + H -""", -) - entry( index = 39, label = "C3H4-2 + C4H5 <=> C7H9-21", @@ -721,19 +695,6 @@ """, ) -entry( - index = 40, - label = "C7H9-22 <=> C7H8-12 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(6.47e+10, 's^-1'), n=1.22, Ea=(45.7, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: C3""", - longDesc = -u""" -Taken from entry: prod_17 <=> prod_18 + H -""", -) - entry( index = 41, label = "C3H4-3 + allyl <=> C6H9-5", @@ -1218,42 +1179,6 @@ """, ) -entry( - index = 69, - label = "C10H8-2 + H <=> C10H9-2", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.61e+10, 'cm^3/(mol*s)'), - n = 1.52, - Ea = (0.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", - longDesc = -u""" -Taken from entry: biCPD3ene + H <=> adductb -""", -) - -entry( - index = 70, - label = "C10H8-3 + H <=> C10H9-3", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.61e+10, 'cm^3/(mol*s)'), - n = 1.52, - Ea = (0.3, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", - longDesc = -u""" -Taken from entry: biCPD3ene + H <=> adductc -""", -) - entry( index = 71, label = "C10H9-4 <=> C10H8-4 + H", @@ -1335,24 +1260,6 @@ """, ) -entry( - index = 76, - label = "C9H11-1 <=> C8H8 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.59e+12, 's^-1'), - n = 0.733, - Ea = (35.918, 'kcal/mol'), - T0 = (1, 'K'), - comment = 'From 2012 Kislov', - ), - rank = 10, - longDesc = -u""" -Originally from reaction library: From 2012 Kislov -""", -) - entry( index = 77, label = "C9H11-3 <=> C2H4 + C7H7-3", @@ -1659,19 +1566,6 @@ """, ) -entry( - index = 97, - label = "C9H11-3 <=> C2H4 + C7H7-3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.39e+09, 's^-1'), n=1.1, Ea=(22.881, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", - longDesc = -u""" -Taken from entry: i4 <=> benzyl + C2H4 -""", -) - entry( index = 98, label = "C7H8-5 + H <=> C7H9-9", @@ -1690,19 +1584,6 @@ """, ) -entry( - index = 99, - label = "C7H9-8 <=> C6H6-2 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.831e+11, 's^-1'), n=0.669, Ea=(19.862, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2001_Tokmakov_H_Toluene_to_CH3_Benzene_high_P""", - longDesc = -u""" -Taken from entry: ipso-(C7H9) <=> C6H6 + CH3 -""", -) - entry( index = 100, label = "C4H6 + C2H3 <=> C6H9-6", @@ -2619,19 +2500,6 @@ """, ) -entry( - index = 157, - label = "C10H9-26 <=> C10H8-21 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.568e+11, 's^-1'), n=0.972, Ea=(78.037, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", - longDesc = -u""" -Taken from entry: W103 <=> P105 + H -""", -) - entry( index = 158, label = "C10H9-27 <=> C10H8-22 + H", @@ -2658,32 +2526,6 @@ """, ) -entry( - index = 160, - label = "C10H9-29 <=> C10H8-24 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(3.427e+09, 's^-1'), n=1.431, Ea=(66.532, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", - longDesc = -u""" -Taken from entry: W106 <=> P109 + H -""", -) - -entry( - index = 161, - label = "C10H9-30 <=> C10H8-25 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.893e+15, 's^-1'), n=-0.16, Ea=(65.494, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", - longDesc = -u""" -Taken from entry: W108 <=> P109 + H -""", -) - entry( index = 162, label = "C10H9-31 <=> C10H8-26 + H", @@ -2800,24 +2642,6 @@ """, ) -entry( - index = 169, - label = "C10H6-5 + H <=> C10H7-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.919e+13, 'cm^3/(mol*s)'), - n = 0.168, - Ea = (-0.002, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Mebel_C6H4C2H_C2H2_highP""", - longDesc = -u""" -Taken from entry: P4 + H <=> W5 -""", -) - entry( index = 170, label = "C10H6-6 + H <=> C10H7-7", @@ -2942,37 +2766,6 @@ """, ) -entry( - index = 178, - label = "C7H9-9 <=> C7H8-5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.217e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", - longDesc = -u""" -Taken from entry: C7H9_12 <=> C7H8_17 + H_15 -""", -) - -entry( - index = 179, - label = "C2H2 + C7H7-3 <=> C9H9-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (31630, 'cm^3/(mol*s)'), - n = 2.479, - Ea = (11.061, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", - longDesc = -u""" -Taken from entry: C7H7_10 + ethyne_8 <=> C9H9_13 -""", -) - entry( index = 180, label = "C9H9-9 <=> C9H8-7 + H", @@ -3447,47 +3240,47 @@ """, ) -entry( - index = 200, - label = "C4H5-3 <=> C4H4-5 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ -""", -) - -entry( - index = 201, - label = "C4H5-4 <=> C4H4-6 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], - title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (22)', - pages = '14543-14554', - year = '2017', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ -""", -) +#entry( +# index = 200, +# label = "C4H5-3 <=> C4H4-5 + H", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(5.385e+09, 's^-1'), n=1.347, Ea=(37.909, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], +# title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', +# journal = 'Physical Chemistry Chemical Physics', +# volume = '19 (22)', +# pages = '14543-14554', +# year = '2017', +# ), +# referenceType = "theory", +# rank = 4, +# longDesc = +#u""" +#CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +#""", +#) + +#entry( +# index = 201, +# label = "C4H5-4 <=> C4H4-6 + H", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(4.905e+11, 's^-1'), n=0.877, Ea=(54.203, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['Ribeiro, J. M.', 'Mebel, A. M.'], +# title = 'Reaction mechanism and product branching ratios of the CH + C3H4 reactions: a theoretical study', +# journal = 'Physical Chemistry Chemical Physics', +# volume = '19 (22)', +# pages = '14543-14554', +# year = '2017', +# ), +# referenceType = "theory", +# rank = 4, +# longDesc = +#u""" +#CCSD(T)-F12/CBS//B2PLYPD3/cc-pVTZ +#""", +#) entry( index = 202, @@ -3782,48 +3575,48 @@ """, ) -entry( - index = 215, - label = "C7H7-4 <=> C7H6-2 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -G3SX//B3LYP/6-31G(2df,p) -""", -) - -entry( - index = 216, - label = "C7H7-5 <=> C7H6-3 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), - reference = Article( - authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], - title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', - journal = 'The Journal of Physical Chemistry A', - volume = '114 (6)', - pages = '2275-2283', - year = '2010', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -G3SX//B3LYP/6-31G(2df,p) -""", -) - +#entry( +# index = 215, +# label = "C7H7-4 <=> C7H6-2 + H", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(4.06e+10, 's^-1'), n=1.16, Ea=(26.18, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], +# title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', +# journal = 'The Journal of Physical Chemistry A', +# volume = '114 (6)', +# pages = '2275-2283', +# year = '2010', +# ), +# referenceType = "theory", +# rank = 4, +# longDesc = +#u""" +#G3SX//B3LYP/6-31G(2df,p) +#""", +#) + +#entry( +# index = 216, +# label = "C7H7-5 <=> C7H6-3 + H", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(1.02e+13, 's^-1'), n=0.34, Ea=(46.7, 'kcal/mol'), T0=(1, 'K')), +# reference = Article( +# authors = ['da Silva, G.', 'Cole, J. A.', 'Bozzelli, J. W.'], +# title = 'Kinetics of the Cyclopentadienyl + Acetylene, Fulvenallene + H, and 1-Ethynylcyclopentadiene + H Reactions', +# journal = 'The Journal of Physical Chemistry A', +# volume = '114 (6)', +# pages = '2275-2283', +# year = '2010', +# ), +# referenceType = "theory", +# rank = 4, +# longDesc = +#u""" +#G3SX//B3LYP/6-31G(2df,p) +#""", +#) +# entry( index = 217, label = "C7H8-14 + H <=> C7H9-28", @@ -6016,26 +5809,6 @@ """, ) -entry( - index = 326, - label = "C6H8-7 + C6H5 <=> C12H13", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (88100, 'cm^3/(mol*s)'), - n = 2.41, - Ea = (-20.9618, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Cds-HH_Cds-CdCd;CbJ -""", -) - entry( index = 327, label = "CH3 + C8H8 <=> C9H11-1", @@ -45134,26 +44907,6 @@ """, ) -entry( - index = 2262, - label = "C2H2 + C7H7-3 <=> C9H9-5", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (65600, 'cm^3/(mol*s)'), - n = 2.41, - Ea = (44.9362, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-H_Ct-H;CsJ-CbHH -""", -) - entry( index = 2263, label = "C2H2 + C8H9 <=> C10H11-50", @@ -45254,26 +45007,6 @@ """, ) -entry( - index = 2268, - label = "C2H2 + C2H3 <=> C4H5-8", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (91600, 'cm^3/(mol*s)'), - n = 2.41, - Ea = (12.301, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-H_Ct-H;CdsJ-H -""", -) - entry( index = 2269, label = "C2H2 + C3H5 <=> C5H7-10", @@ -49814,26 +49547,6 @@ """, ) -entry( - index = 2496, - label = "C5H4-3 + C7H7-3 <=> C12H11-12", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (133000, 'cm^3/(mol*s)'), - n = 2.41, - Ea = (53.2205, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-Ct_Ct-Cs;CsJ-CbHH -""", -) - entry( index = 2497, label = "C5H4-3 + C8H9 <=> C13H13-26", @@ -50834,26 +50547,6 @@ """, ) -entry( - index = 2547, - label = "H + C4H4 <=> C4H5-9", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.23e+08, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (-0.8368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Cds-HH_Cds-CtH;HJ -""", -) - entry( index = 2548, label = "H + C5H6-3 <=> C5H7-15", @@ -52274,26 +51967,6 @@ """, ) -entry( - index = 2619, - label = "H + C4H4-4 <=> C4H5-11", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.49e+08, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (10.9202, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Cds-CtH_Cds-HH;HJ -""", -) - entry( index = 2620, label = "H + C5H6-6 <=> C5H7-18", @@ -53874,46 +53547,6 @@ """, ) -entry( - index = 2699, - label = "H + C4H4-3 <=> C4H5-6", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.7e+08, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (6.86176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-H_Ct-Cd;HJ -""", -) - -entry( - index = 2700, - label = "H + C4H2 <=> C4H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.48e+09, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (6.19232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-H_Ct-Ct;HJ -""", -) - entry( index = 2701, label = "H + C3H4-4 <=> C3H5-5", @@ -53994,26 +53627,6 @@ """, ) -entry( - index = 2705, - label = "H + C4H4-2 <=> C4H5-7", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.62e+08, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (14.7277, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-Cd_Ct-H;HJ -""", -) - entry( index = 2706, label = "H + C5H6-9 <=> C5H7-21", @@ -54134,26 +53747,6 @@ """, ) -entry( - index = 2712, - label = "H + C6H2 <=> C6H3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.38e+10, 'cm^3/(mol*s)'), - n = 1.64, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", - longDesc = -u""" -Converted to training reaction from rate rule: Ct-Ct_Ct-Ct;HJ -""", -) - entry( index = 2713, label = "H + C3H4 <=> C3H5-6", @@ -54514,26 +54107,6 @@ """, ) -entry( - index = 2731, - label = "HS + CH2S-2 <=> CH3S2-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (7220, 'cm^3/(mol*s)'), - n = 2.6, - Ea = (-25.104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""Aaron Vandeputte GAVs G3""", - longDesc = -u""" -Converted to training reaction from rate rule: Sd_Cds-HH;SsJ-H -""", -) - entry( index = 2732, label = "CH2S-2 + CH3S-2 <=> C2H5S2-2", @@ -56031,66 +55604,6 @@ """, ) -entry( - index = 2807, - label = "C2H4 + O2 <=> C2H4O2", - degeneracy = 4.0, - kinetics = Arrhenius( - A = (444, 'cm^3/(mol*s)'), - n = 2.9, - Ea = (132.214, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", - longDesc = -u""" -Converted to training reaction from rate rule: Cds-HH_Cds-HH;O2b -""", -) - -entry( - index = 2808, - label = "propene_2 + O2 <=> C3H6O2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (88.4, 'cm^3/(mol*s)'), - n = 3.08, - Ea = (126.357, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", - longDesc = -u""" -Converted to training reaction from rate rule: Cds-CsH_Cds-HH;O2b -""", -) - -entry( - index = 2809, - label = "propene_1 + O2 <=> C3H6O2-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (552, 'cm^3/(mol*s)'), - n = 2.78, - Ea = (124.683, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 10, - shortDesc = u"""AG Vandeputte, BMK/cbsb7""", - longDesc = -u""" -Converted to training reaction from rate rule: Cds-HH_Cds-CsH;O2b -""", -) - entry( index = 2810, label = "C4H6 + O2 <=> C4H6O2", @@ -56874,28 +56387,6 @@ """, ) -entry( - index = 2847, - label = "CHN-2 + O <=> CHNO", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.99e+25, 'cm^3/(mol*s)'), - n = -5.73, - Ea = (61.463, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 2, - shortDesc = u"""Added by Beat Buesser""", - longDesc = -u""" -Added by Beat Buesser, value for reaction: HCN + O = HCNO (B&D #54) in 'Gas-Phase Combustion Chemistry' (ISBN: 978-1-4612-7088-1), chapter 2, 'Combustion Chemistry of Nitrogen', Anthony M. Dean, Joseph W. Bozzelli", - -Converted to training reaction from rate rule: N3t_Ct-H;O_atom_triplet -""", -) - entry( index = 2848, label = "C7H8-27 + CH3 <=> C8H11-67", diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 3ff5c67d05..9ce4609d90 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -114,40 +114,40 @@ """, ) -entry( - index = 5, - label = "NO + O2 <=> NO3", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (117000, 'm^3/(mol*s)', '*|/', -1), - n = 0, - Ea = (13.386, 'kJ/mol', '+|-', -0.001), - T0 = (1, 'K'), - Tmin = (473, 'K'), - Tmax = (703, 'K'), - Pmin = (1333, 'Pa'), - Pmax = (33600, 'Pa'), - ), - reference = Article( - authors = ['Ashmore, P.G.', 'Burnett, M.G.'], - title = 'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', - journal = 'J. Chem. Soc. Faraday Trans. 2', - volume = '58', - pages = '253', - year = '1962', - url = 'http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5', - ), - referenceType = "experiment", - rank = 10, - shortDesc = u"""Derived from fitting to a complex mechanism""", - longDesc = -u""" -Uncertainty: 3.0 -Bath gas: NO2 -Excitation technique: Thermal -Analytical technique: Pressure measurement -""", -) +#entry( +# index = 5, +# label = "NO + O2 <=> NO3", +# degeneracy = 2.0, +# kinetics = Arrhenius( +# A = (117000, 'm^3/(mol*s)', '*|/', -1), +# n = 0, +# Ea = (13.386, 'kJ/mol', '+|-', -0.001), +# T0 = (1, 'K'), +# Tmin = (473, 'K'), +# Tmax = (703, 'K'), +# Pmin = (1333, 'Pa'), +# Pmax = (33600, 'Pa'), +# ), +# reference = Article( +# authors = ['Ashmore, P.G.', 'Burnett, M.G.'], +# title = 'Concurrent molecular and free radical mechanisms in the thermal decomposition of nitrogen dioxide', +# journal = 'J. Chem. Soc. Faraday Trans. 2', +# volume = '58', +# pages = '253', +# year = '1962', +# url = 'http://kinetics.nist.gov/kinetics/Detail?id=1962ASH/BUR253:5', +# ), +# referenceType = "experiment", +# rank = 10, +# shortDesc = u"""Derived from fitting to a complex mechanism""", +# longDesc = +#u""" +#Uncertainty: 3.0 +#Bath gas: NO2 +#Excitation technique: Thermal +#Analytical technique: Pressure measurement +#""", +#) entry( index = 6, @@ -186,24 +186,6 @@ """, ) -entry( - index = 7, - label = "C5H5 + C2H5 <=> C7H10", - degeneracy = 5.0, - kinetics = Arrhenius( - A = (8.34e+15, 'cm^3/(mol*s)'), - n = -0.7, - Ea = (-0.5, 'kcal/mol'), - T0 = (1, 'K'), - ), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", - longDesc = -u""" -Taken from entry: ethyl + CPDyl <=> ethylCPD -""", -) - entry( index = 8, label = "CH3NO2 <=> CH3 + NO2", @@ -306,32 +288,6 @@ """, ) -entry( - index = 12, - label = "C5H5 + CH3 <=> C6H8", - degeneracy = 5.0, - kinetics = Arrhenius( - A = (1.623e+17, 'cm^3/(mol*s)'), - n = -1.07, - Ea = (0.002, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = Article( - authors = ['Krasnoukhov, V. S.', 'Porfiriev, D. P.', 'Zavershinskiy, I. P.', 'Azyazov, V. N.', 'Mebel, A. M.'], - title = 'Kinetics of the CH3 + C5H5 Reaction: A Theoretical Study', - journal = 'The Journal of Physical Chemistry A', - volume = '121 (48)', - pages = '9191-9200', - year = '2017', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -CCSD(T)-F12/cc-pVTZ-f12//B2PLYPD3/aug-cc-pVDZ -""", -) - entry( index = 13, label = "C6H7 + H <=> C6H8-2", @@ -504,26 +460,26 @@ """, ) -entry( - index = 20, - label = "CN + NCN <=> NCNCN", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.01e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (-34691, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (2000, 'K'), - Tmax = (4000, 'K'), - ), - rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", - longDesc = -u""" -See Table 1 on p. 2397 in L.V Moskaleva, M.C. Lin, Proceedings of the Combustion Institute, 2000, 28(2), 2393-2401, doi: 10.1016/S0082-0784(00)80652-9 -Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory -""", -) +#entry( +# index = 20, +# label = "CN + NCN <=> NCNCN", +# degeneracy = 2.0, +# kinetics = Arrhenius( +# A = (1.01e+09, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (-34691, 'cal/mol'), +# T0 = (1, 'K'), +# Tmin = (2000, 'K'), +# Tmax = (4000, 'K'), +# ), +# rank = 4, +# shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", +# longDesc = +#u""" +#See Table 1 on p. 2397 in L.V Moskaleva, M.C. Lin, Proceedings of the Combustion Institute, 2000, 28(2), 2393-2401, doi: 10.1016/S0082-0784(00)80652-9 +#Done at the G2M(RCC2)//B3LYP/6-311G(d,p) level of theory +#""", +#) entry( index = 21, @@ -796,19 +752,6 @@ """, ) -entry( - index = 32, - label = "C10H9 <=> C10H8 + H", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.89e+16, 's^-1'), n=-0.28, Ea=(68.378, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2016_Mebel_C10H9_highP""", - longDesc = -u""" -Taken from entry: W111 <=> P114 + H -""", -) - entry( index = 33, label = "C3H3 + C7H7 <=> C10H10", @@ -1157,32 +1100,6 @@ """, ) -entry( - index = 50, - label = "C4H5-2 + H <=> C4H6-3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.25e+14, 'cm^3/(mol*s)'), - n = -0.119, - Ea = (-1.012, 'kcal/mol'), - T0 = (1, 'K'), - ), - reference = Article( - authors = ['Huang, C.', 'Yang, B.', 'Zhang, F.'], - title = 'Initiation mechanism of 1,3-butadiene combustion and its effect on soot precursors', - journal = 'Combustion and Flame', - volume = '184', - pages = '167-175', - year = '2017', - ), - referenceType = "theory", - rank = 4, - longDesc = -u""" -CCSD(T)-F12/cc-pVTZ-F12//QCISD/6-311++G(2df,2p) -""", -) - entry( index = 51, label = "C6H5 + CH3 <=> C7H8", @@ -3641,66 +3558,6 @@ """, ) -entry( - index = 134, - label = "C5H5 + H <=> C5H6", - degeneracy = 5.0, - kinetics = Arrhenius( - A = (2.5e+15, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 6, - shortDesc = u"""From 2001 Roy IJCK high-P value""", - longDesc = -u""" -Converted to training reaction from rate rule: C_rad_cyclopentadiene;H_rad -""", -) - -entry( - index = 135, - label = "C5H5 + CH3 <=> C6H8", - degeneracy = 5.0, - kinetics = Arrhenius( - A = (4.17e+16, 'cm^3/(mol*s)'), - n = -0.7, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""Sharma J. Phys. Chem. A 113 8871 - 8882 (2009)""", - longDesc = -u""" -Converted to training reaction from rate rule: C_rad_cyclopentadiene;C_methyl -""", -) - -entry( - index = 136, - label = "C5H5 + C5H5 <=> C10H10-6", - degeneracy = 12.5, - kinetics = Arrhenius( - A = (6.25e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), - rank = 11, - shortDesc = u"""A. G. Vandeputte estimated value""", - longDesc = -u""" -Converted to training reaction from rate rule: C_rad_cyclopentadiene;C_rad_cyclopentadiene -""", -) - entry( index = 137, label = "H + C5H7 <=> C5H8", @@ -3803,25 +3660,25 @@ """, ) -entry( - index = 140, - label = "H + SH <=> H2S-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.77e+15, 'cm^3/(mol*s)'), - n = 0, - Ea = (1.79912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""GA Jonas x 3 for spinorbit""", - longDesc = -u""" -Converted to training reaction from rate rule: H_rad;SsJ-H -""", -) +#entry( +# index = 140, +# label = "H + SH <=> H2S-2", +# degeneracy = 1.0, +# kinetics = Arrhenius( +# A = (5.77e+15, 'cm^3/(mol*s)'), +# n = 0, +# Ea = (1.79912, 'kJ/mol'), +# T0 = (1, 'K'), +# Tmin = (300, 'K'), +# Tmax = (1500, 'K'), +# ), +# rank = 6, +# shortDesc = u"""GA Jonas x 3 for spinorbit""", +# longDesc = +#u""" +#Converted to training reaction from rate rule: H_rad;SsJ-H +#""", +#) entry( index = 141, diff --git a/input/kinetics/families/Substitution_O/training/reactions.py b/input/kinetics/families/Substitution_O/training/reactions.py index 452b48a227..f5cb0a7b7a 100644 --- a/input/kinetics/families/Substitution_O/training/reactions.py +++ b/input/kinetics/families/Substitution_O/training/reactions.py @@ -2231,26 +2231,6 @@ """, ) -entry( - index = 111, - label = "H2O-2 + CH3O-2 <=> CH4O2-6 + H-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1122.24, 'cm^3/(mol*s)'), - n = 3.18249, - Ea = (324.558, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", - longDesc = -u""" -Converted to training reaction from rate rule: O-HH;OsJ-Cs -""", -) - entry( index = 112, label = "CH4O-4 + CH3O-2 <=> C2H6O2-3 + H-2", @@ -2461,28 +2441,6 @@ """, ) -entry( - index = 122, - label = "CH4O2-7 + CH3O-2 <=> C2H6O3-2 + H-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.92558e-06, 'cm^3/(mol*s)'), - n = 5.89053, - Ea = (273.758, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: O-O2s(Cs)H;OsJ-Cs -""", -) - entry( index = 123, label = "HO-2 + CH4O2-8 <=> H2O3-3 + CH3", @@ -2571,47 +2529,3 @@ """, ) -entry( - index = 127, - label = "HO-2 + C2H6O2-4 <=> CH4O3-4 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (21552.6, 'cm^3/(mol*s)'), - n = 2.45745, - Ea = (202.083, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: O-O2s(Cs)Cs(HHH);OsJ-H -""", -) - -entry( - index = 128, - label = "CH3O-2 + C2H6O2-4 <=> C2H6O3-2 + CH3", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0036016, 'cm^3/(mol*s)'), - n = 5.31614, - Ea = (66.9829, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), - rank = 6, - shortDesc = u"""CB0-QB3 (1DHR)/UCCSD(T)-F12/vdz-f12""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: O-O2s(Cs)Cs(HHH);OsJ-Cs -""", -) - diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index ff7187bebf..19197dc910 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -298,19 +298,6 @@ """, ) -entry( - index = 18, - label = "C7H7-7 <=> C7H7-8", - degeneracy = 1.0, - kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), - rank = 5, - shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", - longDesc = -u""" -Taken from entry: vinylCPDyl <=> product41 -""", -) - entry( index = 19, label = "C5H5 <=> C5H5-2", @@ -2243,58 +2230,6 @@ """, ) -entry( - index = 129, - label = "C3H7 <=> C3H7-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.918e+09, 's^-1'), - n = 1.39, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. - -Converted to training reaction from rate rule: R2H_S;C_rad_out_single;Cs_H_out_1H -""", -) - -entry( - index = 130, - label = "C4H9 <=> C4H9-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.76e+09, 's^-1'), - n = 0.76, - Ea = (145.185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green. - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS;C_rad_out_single;Cs_H_out_1H -""", -) - entry( index = 131, label = "C5H11 <=> C5H11-2", @@ -2397,29 +2332,6 @@ """, ) -entry( - index = 135, - label = "C4H9O <=> C4H9O-2", - degeneracy = 2.0, - kinetics = Arrhenius( - A = (2e+11, 's^-1'), - n = 0, - Ea = (112.34, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - -Converted to training reaction from rate rule: R4H_SSS;O_rad_out;Cs_H_out_1H -""", -) - entry( index = 136, label = "C5H11O <=> C5H11O-2", @@ -2443,29 +2355,6 @@ """, ) -entry( - index = 137, - label = "C4H9O-3 <=> C4H9O-4", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.75e+10, 's^-1'), - n = 0, - Ea = (102.09, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Curran's estimstion [8] in his reaction type 12 RO2 isomerization.""", - longDesc = -u""" -[8] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 2002, 129, 253. -Curran's estimstion in his reaction type 12 RO2 isomerization. - -Converted to training reaction from rate rule: R5H_SSSS;O_rad_out;Cs_H_out_2H -""", -) - entry( index = 138, label = "C5H11O-3 <=> C5H11O-4", @@ -6198,26 +6087,6 @@ """, ) -entry( - index = 308, - label = "C4H9O-3 <=> C4H9O-4", - degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.2e+11, 's^-1'), - n = 0, - Ea = (21.3384, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (1000, 'K'), - ), - rank = 6, - shortDesc = u"""[AJ]Atkinson recommendation for 1,5 shifts of tertiary H""", - longDesc = -u""" -Converted to training reaction from rate rule: R5H_CCC;O_rad_out;Cs_H_out -""", -) - entry( index = 309, label = "CH3S <=> CH3S-2", @@ -7053,60 +6922,6 @@ """, ) -entry( - index = 351, - label = "C[CH2] <=> C[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.48e+08, 's^-1'), - n = 1.62, - Ea = (162.172, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked by Paul Green. - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R2H_S;C_rad_out_single;Cs_H_out_2H -""", -) - -entry( - index = 352, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.39e+09, 's^-1'), - n = 0.98, - Ea = (141.252, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 11, - shortDesc = u"""Currans's estimation [5] in his reaction type 5.""", - longDesc = -u""" -[5] Curran, H.J.; Gaffuri, P.; Pit z, W.J.; Westbrook, C.K. Combust. Flame 1998, 114, 149. -Currans's estimation in his reaction type 5. C7H15 - -Checked By Paul Green - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS;C_rad_out_single;Cs_H_out_2H -""", -) - entry( index = 353, label = "CCC[CH2]-2 <=> CCC[CH2]-2", @@ -7282,61 +7097,13 @@ ) entry( - index = 360, - label = "C[CH2] <=> C[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.25e+11, 's^-1'), - n = 0.6, - Ea = (184.096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 361, - label = "C[CH2] <=> C[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.72e+12, 's^-1'), - n = 0.37, - Ea = (174.054, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 362, - label = "C[CH2] <=> C[CH2]", + index = 369, + label = "C5H11-7 <=> C5H11-7", degeneracy = 1.0, kinetics = Arrhenius( - A = (5.69e+11, 's^-1'), - n = 0.51, - Ea = (181.167, 'kJ/mol'), + A = (5.5e+08, 's^-1'), + n = 1.01, + Ea = (152.298, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7349,18 +7116,18 @@ Degeneracy not recalculated -Converted to training reaction from rate rule: R2H_S_cy3;C_rad_out_Cs2;Cs_H_out_Cs2 +Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC """, ) entry( - index = 363, - label = "C[CH2] <=> C[CH2]", + index = 370, + label = "C7H15-2 <=> C7H15-2", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.56e+12, 's^-1'), - n = 0.24, - Ea = (163.176, 'kJ/mol'), + A = (6.78e+08, 's^-1'), + n = 1, + Ea = (147.695, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7373,18 +7140,18 @@ Degeneracy not recalculated -Converted to training reaction from rate rule: R2H_S_cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2 """, ) entry( - index = 364, - label = "C[CH2] <=> C[CH2]", + index = 371, + label = "C:C(C)[CH2] <=> C:C(C)[CH2]", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.49e+10, 's^-1'), - n = 0.79, - Ea = (178.238, 'kJ/mol'), + A = (3.93e+09, 's^-1'), + n = 1.26, + Ea = (221.334, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7397,18 +7164,18 @@ Degeneracy not recalculated -Converted to training reaction from rate rule: R2H_S_cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H """, ) entry( - index = 365, - label = "C[CH2] <=> C[CH2]", + index = 372, + label = "C6H11-24 <=> C6H11-24", degeneracy = 1.0, kinetics = Arrhenius( - A = (1.71e+11, 's^-1'), - n = 0.61, - Ea = (175.31, 'kJ/mol'), + A = (1.21e+10, 's^-1'), + n = 0.91, + Ea = (205.016, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7421,18 +7188,18 @@ Degeneracy not recalculated -Converted to training reaction from rate rule: R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC """, ) entry( - index = 366, - label = "C[CH2] <=> C[CH2]", + index = 373, + label = "C8H15-8 <=> C8H15-8", degeneracy = 1.0, kinetics = Arrhenius( - A = (3.72e+12, 's^-1'), - n = 0.26, - Ea = (164.013, 'kJ/mol'), + A = (1.76e+09, 's^-1'), + n = 1.18, + Ea = (183.259, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7445,186 +7212,18 @@ Degeneracy not recalculated -Converted to training reaction from rate rule: R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 +Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2 """, ) entry( - index = 367, - label = "C[CH2] <=> C[CH2]", + index = 374, + label = "CC[CH2] <=> CC[CH2]", degeneracy = 1.0, kinetics = Arrhenius( - A = (5.88e+11, 's^-1'), - n = 0.51, - Ea = (174.473, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R2H_S_cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 368, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.76e+08, 's^-1'), - n = 1.17, - Ea = (153.553, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS;C_rad_out_2H;Cs_H_out_2H -""", -) - -entry( - index = 369, - label = "C5H11-7 <=> C5H11-7", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.5e+08, 's^-1'), - n = 1.01, - Ea = (152.298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 370, - label = "C7H15-2 <=> C7H15-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.78e+08, 's^-1'), - n = 1, - Ea = (147.695, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 371, - label = "C:C(C)[CH2] <=> C:C(C)[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.93e+09, 's^-1'), - n = 1.26, - Ea = (221.334, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H -""", -) - -entry( - index = 372, - label = "C6H11-24 <=> C6H11-24", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+10, 's^-1'), - n = 0.91, - Ea = (205.016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 373, - label = "C8H15-8 <=> C8H15-8", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.76e+09, 's^-1'), - n = 1.18, - Ea = (183.259, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_2Cd;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 374, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.62e+10, 's^-1'), - n = 0.69, - Ea = (146.858, 'kJ/mol'), + A = (2.62e+10, 's^-1'), + n = 0.69, + Ea = (146.858, 'kJ/mol'), T0 = (1, 'K'), Tmin = (300, 'K'), Tmax = (1500, 'K'), @@ -7641,1060 +7240,6 @@ """, ) -entry( - index = 375, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.04e+10, 's^-1'), - n = 0.71, - Ea = (146.022, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 376, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.16e+11, 's^-1'), - n = 0.26, - Ea = (140.164, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 377, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.63e+08, 's^-1'), - n = 1.01, - Ea = (189.954, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 378, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.26e+13, 's^-1'), - n = 0.26, - Ea = (134.306, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 379, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.68e+07, 's^-1'), - n = 1.42, - Ea = (193.719, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 380, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.9e+10, 's^-1'), - n = 0.57, - Ea = (166.523, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H -""", -) - -entry( - index = 381, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.43e+09, 's^-1'), - n = 0.93, - Ea = (160.247, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 382, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.9e+11, 's^-1'), - n = 0.27, - Ea = (158.574, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 383, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.59e+08, 's^-1'), - n = 1.2, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 384, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.63e+12, 's^-1'), - n = -0.04, - Ea = (154.808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 385, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.19e+07, 's^-1'), - n = 1.55, - Ea = (167.778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 386, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.85e+10, 's^-1'), - n = 0.6, - Ea = (170.707, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H -""", -) - -entry( - index = 387, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.25e+09, 's^-1'), - n = 0.99, - Ea = (145.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 388, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.67e+11, 's^-1'), - n = 0.29, - Ea = (159.829, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 389, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.42e+08, 's^-1'), - n = 1.14, - Ea = (150.624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 390, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.42e+11, 's^-1'), - n = 0.12, - Ea = (156.482, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 391, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.58e+06, 's^-1'), - n = 1.78, - Ea = (166.105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 392, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.64e+09, 's^-1'), - n = 0.84, - Ea = (27.196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_2H -""", -) - -entry( - index = 393, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.02e+10, 's^-1'), - n = 0.56, - Ea = (178.657, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_2H;Cs_H_out_Cs2 -""", -) - -entry( - index = 394, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.22e+11, 's^-1'), - n = 0.4, - Ea = (145.603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 395, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.34e+09, 's^-1'), - n = 0.81, - Ea = (182.422, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 396, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.72e+12, 's^-1'), - n = -0.04, - Ea = (139.746, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy3;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 397, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.61e+08, 's^-1'), - n = 1.26, - Ea = (175.728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy3;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 398, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.78e+11, 's^-1'), - n = 0.29, - Ea = (227.191, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 399, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.48e+10, 's^-1'), - n = 0.6, - Ea = (228.446, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 400, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.66e+12, 's^-1'), - n = 0, - Ea = (215.058, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 401, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.55e+11, 's^-1'), - n = 0.37, - Ea = (216.313, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy4;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 402, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.36e+11, 's^-1'), - n = 0.46, - Ea = (197.485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 403, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.72e+09, 's^-1'), - n = 0.86, - Ea = (197.485, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 404, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.1e+12, 's^-1'), - n = 0.23, - Ea = (185.77, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 405, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.07e+10, 's^-1'), - n = 0.62, - Ea = (181.586, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_13cy5;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 406, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.84e+09, 's^-1'), - n = 1.05, - Ea = (171.962, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_2H -""", -) - -entry( - index = 407, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.51e+09, 's^-1'), - n = 0.86, - Ea = (140.164, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_2H;Cs_H_out_Cs2 -""", -) - -entry( - index = 408, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.04e+09, 's^-1'), - n = 0.74, - Ea = (162.339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 409, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.95e+09, 's^-1'), - n = 0.88, - Ea = (146.858, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 410, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.44e+10, 's^-1'), - n = 0.74, - Ea = (156.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy5;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 411, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.85e+07, 's^-1'), - n = 1.46, - Ea = (152.298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy5;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 412, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.28e+08, 's^-1'), - n = 1.07, - Ea = (170.289, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_2H -""", -) - -entry( - index = 413, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.93e+10, 's^-1'), - n = 0.75, - Ea = (152.716, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_2H;Cs_H_out_Cs2 -""", -) - -entry( - index = 414, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.41e+09, 's^-1'), - n = 0.77, - Ea = (162.339, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_H/NonDeC -""", -) - -entry( - index = 415, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.96e+09, 's^-1'), - n = 0.96, - Ea = (160.666, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_H/NonDeC;Cs_H_out_Cs2 -""", -) - -entry( - index = 416, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.37e+10, 's^-1'), - n = 0.62, - Ea = (157.318, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_12cy4;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 417, - label = "CC[CH2] <=> CC[CH2]", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.96e+07, 's^-1'), - n = 1.46, - Ea = (164.85, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 5, - shortDesc = u"""Sumathy B3LYP/CCPVDZ calculations""", - longDesc = -u""" -Sumathy B3LYP/CCPVDZ calculations (hindered rotor potential barrier calculations at B3LYP/6-31G(d')) - -Degeneracy not recalculated - -Converted to training reaction from rate rule: R3H_SS_23cy4;C_rad_out_Cs2;Cs_H_out_Cs2 -""", -) - -entry( - index = 418, - label = "CCCCC[CH2]-2 <=> CCCCC[CH2]-2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (10500, 's^-1'), - n = 2.14, - Ea = (66.8185, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), - rank = 11, - shortDesc = u"""A. G. Vandeputte BMK/cbsb7 HO""", - longDesc = -u""" -Degeneracy not recalculated - -Converted to training reaction from rate rule: R6H_SSSSS_bicyclopentane;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe -""", -) - entry( index = 419, label = "CC:C[CH2] <=> CC:C[CH2]", diff --git a/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py b/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py index 9bca84b778..951b92c45b 100644 --- a/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py +++ b/input/kinetics/families/intra_substitutionS_cyclization/training/reactions.py @@ -47,46 +47,6 @@ """, ) -entry( - index = 3, - label = "CH3S2-2 <=> CH2S2-2 + H", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.04e+11, 's^-1'), - n = 0.5, - Ea = (167.778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""A. G. Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: XSR3J_S_Ss;CsJ-HH;S-H -""", -) - -entry( - index = 4, - label = "HS3 <=> S3 + H", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.65e+11, 's^-1'), - n = 1.1, - Ea = (138.909, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""A. G. Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: XSR3J_S_Ss;SsJ;S-H -""", -) - entry( index = 5, label = "C2H5S2 <=> CH2S2-2 + CH3", @@ -107,26 +67,6 @@ """, ) -entry( - index = 6, - label = "CH3S3 <=> CH2S2-2 + HS", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.65e+12, 's^-1'), - n = 0.1, - Ea = (50.6264, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), - rank = 6, - shortDesc = u"""A. G. Vandeputte""", - longDesc = -u""" -Converted to training reaction from rate rule: XSR3J_S_Ss;CsJ-HH;S-S2s(H) -""", -) - entry( index = 7, label = "C6H13S <=> C5H10S + CH3", diff --git a/scripts/Find_duplicate_reactions.ipynb b/scripts/Find_duplicate_reactions.ipynb new file mode 100644 index 0000000000..cdc601e514 --- /dev/null +++ b/scripts/Find_duplicate_reactions.ipynb @@ -0,0 +1,295 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "metadata": {}, + "outputs": [ + { + "name": "stderr", + "output_type": "stream", + "text": [ + "Using Theano backend.\n" + ] + } + ], + "source": [ + "import os\n", + "import time\n", + "import operator\n", + "import unittest \n", + "import numpy as np\n", + "from copy import deepcopy\n", + "\n", + "from rmgpy import settings\n", + "from rmgpy.data.kinetics.database import KineticsDatabase\n", + "from rmgpy.data.base import DatabaseError\n", + "from rmgpy.molecule.molecule import Molecule\n", + "from rmgpy.species import Species\n", + "from rmgpy.data.rmg import RMGDatabase\n", + "from rmgpy.data.kinetics.common import KineticsError, saveEntry\n", + "from rmgpy.kinetics.arrhenius import Arrhenius\n", + "from rmgpy.data.rmg import getDB\n", + "from rmgpy.thermo.thermoengine import submit\n", + "from rmgpy.reaction import Reaction\n", + "import matplotlib.pyplot as plt\n", + "%matplotlib inline" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "metadata": {}, + "outputs": [], + "source": [ + "#path = os.path.join(settings['database.directory'], 'kinetics','families')\n", + "database = RMGDatabase()\n", + "database.load(\n", + " settings['database.directory'], \n", + " thermoLibraries = ['primaryThermoLibrary','Klippenstein_Glarborg2016','BurkeH2O2','thermo_DFT_CCSDTF12_BAC','CBS_QB3_1dHR', 'DFT_QCI_thermo'],\n", + " transportLibraries = [],\n", + " reactionLibraries = [],\n", + " seedMechanisms = [],\n", + " kineticsFamilies = 'all',\n", + " kineticsDepositories = ['training'],\n", + " depository = False, \n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "metadata": {}, + "outputs": [], + "source": [ + "family = database.kinetics.families[\"H_Abstraction\"]" + ] + }, + { + "cell_type": "code", + "execution_count": 8, + "metadata": {}, + "outputs": [], + "source": [ + "dep = family.getTrainingDepository()" + ] + }, + { + "cell_type": "code", + "execution_count": 10, + "metadata": {}, + "outputs": [], + "source": [ + "rxns = []\n", + "for key,entry in dep.entries.iteritems():\n", + " rxn = entry.item\n", + " rxn.kinetics= entry.data\n", + " rxns.append(rxn)\n", + " " + ] + }, + { + "cell_type": "code", + "execution_count": 13, + "metadata": {}, + "outputs": [], + "source": [ + "L = np.zeros(len(rxns))\n", + "for i,r1 in enumerate(rxns):\n", + " for r2 in rxns:\n", + " if r2.isIsomorphic(r1):\n", + " L[i] += 1" + ] + }, + { + "cell_type": "code", + "execution_count": 16, + "metadata": {}, + "outputs": [], + "source": [ + "d = dict()\n", + "for i in xrange(len(L)):\n", + " if L[i] > 2:\n", + " d[str(rxns[i])] = L[i]" + ] + }, + { + "cell_type": "code", + "execution_count": 17, + "metadata": {}, + "outputs": [ + { + "data": { + "text/plain": [ + "{'C2H3 + C2H6 <=> C2H4 + C2H5': 3.0,\n", + " 'C2H3 + C4H6-4 <=> C2H4 + C4H5-3': 3.0,\n", + " 'C2H4 + C2H5 <=> C2H6 + C2H3': 3.0,\n", + " 'C2H4 + H <=> C2H3_p + H2_p': 3.0,\n", + " 'C2H4 + OH_r3 <=> C2H3_p + H2O_p23': 3.0,\n", + " 'C2H4O + CH3_r3 <=> CH3CO_p + CH4_p23': 3.0,\n", + " 'C2H4O + H <=> CH3CO_p + H2_p': 3.0,\n", + " 'C2H4O + HO2_r3 <=> CH3CO_p + H2O2_p13': 3.0,\n", + " 'C2H4O + OH_r3 <=> CH3CO_p + H2O_p23': 3.0,\n", + " 'C2H5 + C6H6 <=> C2H6 + C6H5': 3.0,\n", + " 'C2H5 + CH4_r12 <=> C2H6 + CH3_p1': 3.0,\n", + " 'C2H6 + CH3_r3 <=> C2H5b + CH4_p23': 3.0,\n", + " 'C2H6 + H <=> C2H5b + H2_p': 3.0,\n", + " 'C2H6 + HO2_r3 <=> C2H5b + H2O2_p13': 3.0,\n", + " 'C2H6 + OH_r3 <=> C2H5b + H2O_p23': 3.0,\n", + " 'C3H3 + H2 <=> C3H4-1 + H': 4.0,\n", + " 'C3H3-2 + H2 <=> C3H4 + H': 4.0,\n", + " 'C3H4 + H <=> H2 + C3H3-2': 4.0,\n", + " 'C3H4-1 + H <=> H2 + C3H3': 4.0,\n", + " 'C3H5 + C6H6 <=> C3H6 + C6H5': 3.0,\n", + " 'C3H5 + CH4_r12 <=> C3H6 + CH3_p1': 3.0,\n", + " 'C3H5-2 + C6H6 <=> C3H6-2 + C6H5': 3.0,\n", + " 'C3H5S + CH4_r12 <=> C3H6S + CH3_p1': 3.0,\n", + " 'C3H6 + C6H5 <=> C6H6 + C3H5': 3.0,\n", + " 'C3H6-2 + C6H5 <=> C6H6 + C3H5-2': 3.0,\n", + " 'C3H8 + C4H9O-10 <=> C3H7 + C4H10O-10': 4.0,\n", + " 'C4H10O-10 + C3H7 <=> C3H8 + C4H9O-10': 4.0,\n", + " 'C4H10O-10 + C3H7 <=> C4H9O-10 + C3H8': 4.0,\n", + " 'C4H3 + CH4_r12 <=> C4H4 + CH3_p1': 3.0,\n", + " 'C4H4 + CH3_r3 <=> CH4_p23 + C4H3': 3.0,\n", + " 'C4H4 + CH3_r3 <=> CH4_p23 + C4H3_p': 3.0,\n", + " 'C4H4 + H <=> H2 + C4H3': 3.0,\n", + " 'C4H5-3 + C2H4 <=> C4H6-4 + C2H3': 3.0,\n", + " 'C4H5-3 + C6H6 <=> C4H6-4 + C6H5': 3.0,\n", + " 'C4H5-5 + CH4_r12 <=> C4H6 + CH3_p1': 3.0,\n", + " 'C4H6 + CH3_r3 <=> CH4_p23 + C4H5-5': 3.0,\n", + " 'C4H6 + CH3_r3 <=> CH4_p23 + CHCCHCH3': 3.0,\n", + " 'C4H6 + H <=> H2 + C4H5-5': 3.0,\n", + " 'C4H6-4 + C2H3 <=> C2H4 + C4H5-3': 3.0,\n", + " 'C4H6-4 + C6H5 <=> C6H6 + C4H5-3': 3.0,\n", + " 'C4H8-4 + HO2_r3 <=> C4H7-4 + H2O2': 3.0,\n", + " 'C4H9O-10 + C3H8 <=> C4H10O-10 + C3H7': 4.0,\n", + " 'C6H5 + C2H6 <=> C6H6 + C2H5': 3.0,\n", + " 'C6H5 + CH4_r12 <=> C6H6 + CH3_p1': 4.0,\n", + " 'C6H5 + H2 <=> C6H6 + H': 4.0,\n", + " 'C6H6 + C2H5 <=> C2H6 + C6H5': 3.0,\n", + " 'C6H6 + CH3_r3 <=> CH4_p23 + C6H5': 4.0,\n", + " 'C6H6 + CH3_r3 <=> CH4_p23 + C6H5_p1': 4.0,\n", + " 'C6H6 + H <=> H2 + C6H5': 4.0,\n", + " 'C7H7 + CH4_r12 <=> C7H8 + CH3_p1': 3.0,\n", + " 'C7H8 + CH3_r3 <=> CH4_p23 + C7H7_p': 3.0,\n", + " 'C7H8 + H <=> H2 + C7H7': 3.0,\n", + " 'CH3O-2 + CH4_r12 <=> CH4O-2 + CH3_p1': 3.0,\n", + " 'CH3SH_r2 + H <=> CH2SH_p + H2_p': 3.0,\n", + " 'CH3_r3 + C2H4O <=> CH4_p23 + C2H3O': 3.0,\n", + " 'CH3_r3 + C2H6 <=> CH4_p23 + C2H5': 3.0,\n", + " 'CH3_r3 + C3H6 <=> CH4_p23 + C3H5': 3.0,\n", + " 'CH3_r3 + C3H6S <=> CH4_p23 + C3H5S': 3.0,\n", + " 'CH3_r3 + C6H6 <=> CH4_p23 + C6H5': 4.0,\n", + " 'CH3_r3 + C7H8 <=> CH4_p23 + C7H7': 3.0,\n", + " 'CH4O + CH3_r3 <=> CH4_p23 + CH3O_p1': 3.0,\n", + " 'CH4O-2 + CH3_r3 <=> CH4_p23 + CH3O-2': 3.0,\n", + " 'CH4O-2 + H <=> CH3O_p + H2_p': 5.0,\n", + " 'CH4O-2 + OH_r3 <=> CH3O_p + H2O_p23': 3.0,\n", + " 'CH4O2 + HO2_r3 <=> CH3OO_p + H2O2_p13': 3.0,\n", + " 'CH4_r12 + C2H3O <=> C2H4O + CH3_p1': 3.0,\n", + " 'CH4_r12 + H <=> CH3_p1 + H2_p': 4.0,\n", + " 'CH4_r12 + OH_r3 <=> CH3_p1 + H2O_p23': 3.0,\n", + " 'H + C2H4 <=> H2 + C2H3': 3.0,\n", + " 'H + C2H4O <=> H2 + C2H3O': 3.0,\n", + " 'H + C2H6 <=> H2 + C2H5': 3.0,\n", + " 'H + C3H4 <=> H2 + C3H3-2': 4.0,\n", + " 'H + C3H4-1 <=> H2 + C3H3': 4.0,\n", + " 'H + C3H6 <=> H2 + C3H5': 3.0,\n", + " 'H + C4H4 <=> H2 + C4H3': 3.0,\n", + " 'H + C4H6 <=> H2 + C4H5-5': 3.0,\n", + " 'H + C6H6 <=> H2 + C6H5': 4.0,\n", + " 'H + C7H8 <=> H2 + C7H7': 3.0,\n", + " 'H + CH3SH_r2 <=> H2 + CH3S-2': 3.0,\n", + " 'H + CH4O <=> H2_p + CH3O_p1': 5.0,\n", + " 'H + CH4O-2 <=> H2 + CH3O-2': 5.0,\n", + " 'H + CH4_r12 <=> H2 + CH3_p1': 4.0,\n", + " 'H + H2O_r12 <=> H2 + OH_p1': 3.0,\n", + " 'H + NH3_r12 <=> H2 + NH2_p23': 3.0,\n", + " 'H2 + C2H3 <=> C2H4 + H': 3.0,\n", + " 'H2 + C2H3O <=> C2H4O + H': 3.0,\n", + " 'H2 + C2H5 <=> C2H6 + H': 3.0,\n", + " 'H2 + C3H3 <=> C3H4-1 + H': 4.0,\n", + " 'H2 + C3H3-2 <=> C3H4 + H': 4.0,\n", + " 'H2 + C3H5 <=> C3H6 + H': 3.0,\n", + " 'H2 + C4H3 <=> C4H4 + H': 3.0,\n", + " 'H2 + C4H5-5 <=> C4H6 + H': 3.0,\n", + " 'H2 + C6H5 <=> C6H6 + H': 4.0,\n", + " 'H2 + C7H7 <=> C7H8 + H': 3.0,\n", + " 'H2 + CH3O-2 <=> CH4O-2 + H': 5.0,\n", + " 'H2 + CH3O-2 <=> CH4O-2 + H_p': 5.0,\n", + " 'H2 + CH3S-2 <=> CH3SH_r2 + H': 3.0,\n", + " 'H2 + CH3_r3 <=> CH4_p23 + H': 4.0,\n", + " 'H2 + CH3_r3 <=> CH4_p23 + H_p': 4.0,\n", + " 'H2 + OH_r3 <=> H2O_p23 + H_p': 3.0,\n", + " 'H2NN(T)_r3 + NH3_r12 <=> N2H3_p23 + NH2_p1': 3.0,\n", + " 'H2O2 + C2H3O <=> C2H4O + HO2_r3': 3.0,\n", + " 'H2O2 + C2H5 <=> C2H6 + HO2_r3': 3.0,\n", + " 'H2O2 + C3H5 <=> C3H6 + HO2_r3': 3.0,\n", + " 'H2O2 + C3H5 <=> HO2 + C3H6': 3.0,\n", + " 'H2O2 + CH3O2 <=> CH4O2 + HO2_r3': 3.0,\n", + " 'H2O2 + CH3O2 <=> HO2 + CH4O2': 3.0,\n", + " 'H2O_r12 + C2H3 <=> C2H4 + OH_p1': 3.0,\n", + " 'H2O_r12 + C2H5 <=> C2H6 + OH_p1': 3.0,\n", + " 'H2O_r12 + CH3O-2 <=> CH4O-2 + OH_p1': 3.0,\n", + " 'H2O_r12 + CH3_r3 <=> CH4_p23 + OH_p1': 3.0,\n", + " 'H2O_r12 + CN <=> HCN_r + OH_p1': 3.0,\n", + " 'HCN_r + OH_r3 <=> CN_p + H2O_p23': 3.0,\n", + " 'HO2_r3 + C2H4O <=> H2O2 + C2H3O': 3.0,\n", + " 'HO2_r3 + C2H6 <=> H2O2 + C2H5': 3.0,\n", + " 'HO2_r3 + C3H6 <=> H2O2 + C3H5': 3.0,\n", + " 'HO2_r3 + C4H8-4 <=> H2O2 + C4H7-4': 3.0,\n", + " 'HSSH_r12 + SH <=> H2S + HSS_p1': 3.0,\n", + " 'HSS_r3 + H2S_r <=> HSSH_r12 + SH': 3.0,\n", + " 'N2H3_r12 + NH2_r3 <=> H2N2-3 + NH3_p23': 3.0,\n", + " 'NH2_r3 + H2 <=> NH3_p23 + H_p': 3.0,\n", + " 'NH2_r3 + H2O_r12 <=> NH3_p23 + OH_p1': 3.0,\n", + " 'NH2_r3 + N2H3_r12 <=> NH3_p23 + H2N2-3': 3.0,\n", + " 'OH_r3 + C2H4 <=> H2O_p23 + C2H3': 3.0,\n", + " 'OH_r3 + C2H4O <=> H2O_p23 + C2H3O': 3.0,\n", + " 'OH_r3 + C2H6 <=> H2O_p23 + C2H5': 3.0,\n", + " 'OH_r3 + CH4O-2 <=> H2O_p23 + CH3O-2': 3.0,\n", + " 'OH_r3 + CH4_r12 <=> H2O_p23 + CH3_p1': 3.0,\n", + " 'OH_r3 + HCN_r <=> H2O_p23 + CN': 3.0,\n", + " 'OH_r3 + NH3_r12 <=> H2O_p23 + NH2_p23': 3.0,\n", + " 'SH + HSSH_r12 <=> H2S_r + HSS_r3': 3.0}" + ] + }, + "execution_count": 17, + "metadata": {}, + "output_type": "execute_result" + } + ], + "source": [ + "d" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.15" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +} diff --git a/scripts/kineticsTrainingAnalysis.ipynb b/scripts/kineticsTrainingAnalysis.ipynb new file mode 100644 index 0000000000..61840e30d9 --- /dev/null +++ b/scripts/kineticsTrainingAnalysis.ipynb @@ -0,0 +1,300 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "# Show \"best fit\" high-pressure limit kinetics \n", + "Run this script once to identify a list of reactions including indices that produce the highest \n", + "rates per reaction family for unimolecular and bimolecular reactions. Based on the result, \n", + "improve the database and run the script again. Repeat this process until the \"best fit\" \n", + "high-pressure limit kinetics show \"reasonable\" rates." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "import os\n", + "import time\n", + "import operator\n", + "import unittest \n", + "import numpy as np\n", + "from copy import deepcopy\n", + "\n", + "from rmgpy import settings\n", + "from rmgpy.data.kinetics.database import KineticsDatabase\n", + "from rmgpy.data.base import DatabaseError\n", + "from rmgpy.molecule.molecule import Molecule\n", + "from rmgpy.species import Species\n", + "from rmgpy.data.rmg import RMGDatabase\n", + "from rmgpy.data.kinetics.common import KineticsError, saveEntry\n", + "from rmgpy.kinetics.arrhenius import Arrhenius\n", + "from rmgpy.data.rmg import getDB\n", + "from rmgpy.thermo.thermoengine import submit\n", + "from rmgpy.reaction import Reaction\n", + "import matplotlib.pyplot as plt\n", + "%matplotlib inline" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 1: \n", + "Select the family to work on." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "family = 'Substitution_O'" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#path = os.path.join(settings['database.directory'], 'kinetics','families')\n", + "database = RMGDatabase()\n", + "database.load(\n", + " settings['database.directory'], \n", + " thermoLibraries = ['primaryThermoLibrary','Klippenstein_Glarborg2016','BurkeH2O2','thermo_DFT_CCSDTF12_BAC','CBS_QB3_1dHR', 'DFT_QCI_thermo'],\n", + " transportLibraries = [],\n", + " reactionLibraries = [],\n", + " seedMechanisms = [],\n", + " kineticsFamilies = [family],\n", + " kineticsDepositories = ['training'],\n", + " depository = False, \n", + ")" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "#all_families = getDB('kinetics').families.keys()\n", + "#all_families = ['H_Abstraction']\n", + "\n", + "# Discrete temperature range\n", + "Ts = np.linspace(300,2000,30)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [ + "def analyze_reactions(fam_name, molecularity=1, forward=True):\n", + " print fam_name\n", + " \n", + " fam = database.kinetics.families[fam_name]\n", + " dep = fam.getTrainingDepository()\n", + " rxns = []\n", + " list_indices = []\n", + "\n", + " # Extract all training reactions for selected family\n", + " for entry in dep.entries.values():\n", + " r = entry.item\n", + " r.kinetics = entry.data\n", + " r.index = entry.index\n", + " for spc in r.reactants+r.products:\n", + " if spc.thermo is None:\n", + " submit(spc)\n", + " rxns.append(r)\n", + "\n", + " # Only proceed if at least one training reaction is available\n", + " if rxns: \n", + " # Get kinetic rates for unimolecular reactions\n", + " k_list = []\n", + " index_list = []\n", + " for rxn in rxns:\n", + " if forward:\n", + " if len(rxn.reactants) == molecularity:\n", + " k_list.append(rxn.kinetics)\n", + " index_list.append(rxn.index)\n", + " else:\n", + " if len(rxn.products) == molecularity:\n", + " k_list.append(rxn.generateReverseRateCoefficient())\n", + " index_list.append(rxn.index)\n", + "\n", + " # Get max. kinetic rates at each discrete temperature\n", + " if k_list:\n", + " k_max_list = []\n", + " max_rxn_list = set()\n", + " for T in Ts:\n", + " mydict = {}\n", + " kvals = [k.getRateCoefficient(T) for k in k_list]\n", + " mydict = dict(zip(index_list, kvals))\n", + "\n", + " # Find key and value of max rate coefficient\n", + " key_max_rate = max(mydict.iteritems(), key=operator.itemgetter(1))[0]\n", + " \n", + " max_entry = dep.entries.get(key_max_rate)\n", + " max_rxn = max_entry.item\n", + " max_rxn_list.add(max_rxn)\n", + " \n", + " kval = mydict[key_max_rate]\n", + " k_max_list.append(kval)\n", + " \n", + " print \"\"\"For {0} 1/K training reaction {1} with index {2} has the highest rate \n", + " of {3}.\"\"\".format(1000.0/T, max_entry, key_max_rate, kval)\n", + " \n", + " if molecularity == 2:\n", + " display(max_rxn)\n", + " print \"collision limit: {}\".format(max_rxn.calculate_coll_limit(T))\n", + " print \"collision limit agrees?\"\n", + " print [] == max_rxn.check_collision_limit_violation(300.0, 2000.0, 0.1, 100.0)\n", + "\n", + " units = 's^-1' if molecularity == 1 else 'm^3/(mol*s)'\n", + " \n", + " arr = Arrhenius().fitToData(Ts,np.array(k_max_list), units)\n", + "\n", + " fig = plt.figure()\n", + " fig_name = fam_name\n", + " fig_name += ' Unimolecular' if molecularity == 1 else ' Bimolecular'\n", + " #save_path = 'ArrheniusFig/'\n", + " plt.semilogy(1000.0/Ts, k_max_list, label=fig_name)\n", + " plt.xlabel(\"1000/T (1/K)\")\n", + " plt.ylabel(\"k ({0})\".format(units))\n", + " plt.legend(loc='upper left')\n", + " #fig.savefig((save_path + fig_name + '_Unimolecular' + '.png'), bbox_inches='tight')\n", + " #plt.close(\"all\")\n", + " \n", + " if not forward:\n", + " spc_set = set()\n", + " for rxn in max_rxn_list:\n", + " spc_set.update(rxn.reactants)\n", + " spc_set.update(rxn.products)\n", + " for spcs in spc_set:\n", + " display(spcs)\n", + " print '{0}: {1} (kJ/mol): {2}'.format(spcs, spcs.thermo.getEnthalpy(298)/1000., spcs.thermo.comment)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 2a: unimolecular reactions - forward\n", + "Generate a list of reactions including indices that produce the highest rates per reaction family for unimolecular reactions." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "analyze_reactions(family, molecularity=1, forward=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 2a: unimolecular reactions - backward\n", + "Generate a list of reactions including indices that produce the highest rates per reaction family for unimolecular reactions." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "analyze_reactions(family, molecularity=1, forward=False)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 2b: bimolecular reactions - forward \n", + "Generate a list of reactions including indices that produce the highest rates per reaction family for bimolecular reactions." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "analyze_reactions(family, molecularity=2, forward=True)" + ] + }, + { + "cell_type": "markdown", + "metadata": {}, + "source": [ + "## Step 2b: bimolecular reactions - backward\n", + "Generate a list of reactions including indices that produce the highest rates per reaction family for bimolecular reactions." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": { + "scrolled": false + }, + "outputs": [], + "source": [ + "analyze_reactions(family, molecularity=2, forward=False)" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + }, + { + "cell_type": "code", + "execution_count": null, + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "@webio": { + "lastCommId": null, + "lastKernelId": null + }, + "kernelspec": { + "display_name": "Python 2", + "language": "python", + "name": "python2" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 2 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython2", + "version": "2.7.15" + } + }, + "nbformat": 4, + "nbformat_minor": 2 +}