From bcce4904d1cbef33084fe9a54d5871ffb165f542 Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 4 May 2020 19:21:04 -0400 Subject: [PATCH 1/2] remove incorrect training reaction the barrier is way too low to be correct and we have much much better data in the reverse --- .../H_Abstraction/training/reactions.py | 20 ------------------- 1 file changed, 20 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 13920e027e..bdb972e357 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -6019,26 +6019,6 @@ 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( From e8c12f595ff4a0c2bee9f37debc418e976f9ccfb Mon Sep 17 00:00:00 2001 From: Matt Johnson Date: Mon, 4 May 2020 19:21:27 -0400 Subject: [PATCH 2/2] renumber after deleting training reaction --- .../H_Abstraction/training/dictionary.txt | 8876 ++- .../H_Abstraction/training/reactions.py | 45926 +++++----------- 2 files changed, 16858 insertions(+), 37944 deletions(-) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index abbc5031eb..016a1ad682 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1,3 +1,9 @@ +H2O2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + C4H9O multiplicity 2 1 O u0 p2 c0 {4,S} {14,S} @@ -15,160 +21,104 @@ multiplicity 2 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {1,S} -CH2N-2 +HO2 multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 *3 C u1 p0 c0 {1,D} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -C7H12-3 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} -6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *2 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 {7,S} -19 H u0 p0 c0 {7,S} +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C7H12-2 -1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} -8 *2 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +C4H10O +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {3,S} {12,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 {5,S} +12 *2 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 {7,S} -19 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C4H7O-5 +C4H9O-2 multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {3,S} {5,S} {12,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} - -C5H9-1 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {4,S} {5,D} -4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} +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} +14 H u0 p0 c0 {1,S} -C5H9-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,D} {10,S} -4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} +C4H10O-2 +1 O u0 p2 c0 {4,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +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} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C4H7O-6 +C4H9O-3 multiplicity 2 -1 O u0 p2 c0 {4,D} +1 O u0 p2 c0 {3,S} {14,S} 2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 *3 C u1 p0 c0 {2,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {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 {1,S} + +C4H10O-3 +1 O u0 p2 c0 {4,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} - -C5H9-4 -multiplicity 2 -1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,D} {5,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,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 {5,S} -14 H u0 p0 c0 {5,S} - -C5H9-5 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C4H7O-3 +C4H9O-4 multiplicity 2 -1 O u0 p2 c0 {5,D} +1 O u0 p2 c0 {5,S} {14,S} 2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} 3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} 4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,D} {3,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {13,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} @@ -176,1371 +126,1015 @@ multiplicity 2 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 {1,S} -C4H7O-2 -multiplicity 2 -1 *3 O u1 p2 c0 {5,S} +C4H10O-4 +1 O u0 p2 c0 {4,S} {15,S} 2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {1,S} {4,D} {12,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,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 {3,S} +10 *2 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 {5,S} +15 H u0 p0 c0 {1,S} -CH2CHNH +C4H9O-5 multiplicity 2 -1 N u0 p1 c0 {2,D} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 C u1 p0 c0 {2,S} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +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 {1,S} -C7H11 +C4H10O-5 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {5,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 {1,S} + +C4H9O-6 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} -2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {2,S} {6,S} {18,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {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 {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 {7,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C7H12 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} -4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -6 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {7,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +C4H10O-6 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +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 {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} - -CH3N-2 -1 N u0 p1 c0 {2,D} {5,S} -2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 H u0 p0 c0 {2,S} -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} +15 H u0 p0 c0 {1,S} -C5H11 +C4H9O-7 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,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} {2,S} {4,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {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 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -CH5N -1 N u0 p1 c0 {2,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C4H10O-7 +1 O u0 p2 c0 {2,S} {15,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +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 {5,S} +15 H u0 p0 c0 {1,S} -C4H8O2 -1 O u0 p2 c0 {3,S} {6,S} -2 O u0 p2 c0 {4,S} {5,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -7 *2 H u0 p0 c0 {3,S} +C4H9O-8 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {3,S} {12,S} {13,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 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,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} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C4H6S -1 S u0 p2 c0 {2,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,T} -5 C u0 p0 c0 {4,T} {11,S} -6 *2 H u0 p0 c0 {2,S} +C4H10O-8 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {5,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {1,S} -C3H7O +C4H9O-9 multiplicity 2 -1 O u0 p2 c0 {3,S} {11,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,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 {1,S} -HONO_p -1 *3 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {1,S} {2,D} -4 *2 H u0 p0 c0 {1,S} +C4H10O-9 +1 O u0 p2 c0 {2,S} {15,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,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 {5,S} +15 H u0 p0 c0 {1,S} -H2_p -1 *2 H u0 p0 c0 {2,S} -2 *3 H u0 p0 c0 {1,S} +CH2O +1 O u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} -CH3CHCH3 +C4H7 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,D} {8,S} {9,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,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 {3,S} +11 H u0 p0 c0 {3,S} -C3H7S +HCO_r3 multiplicity 2 -1 S u0 p2 c0 {4,S} {11,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} -C2H3O-3 -multiplicity 2 -1 *3 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {1,S} {2,D} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C2H3O-2 -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 *3 C u1 p0 c0 {3,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C4H8 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -NO2 -multiplicity 2 -1 *3 O u1 p2 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {1,S} {2,D} +C3H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -CH2SH_p +C4H9O-10 multiplicity 2 -1 S u0 p2 c0 {2,S} {5,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} - -H2O2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {1,S} -CH3CHNH2 +C3H7 multiplicity 2 -1 N u0 p1 c0 {3,S} {8,S} {9,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} -C7H8S -1 S u0 p2 c0 {2,S} {16,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,B} {5,B} -4 C u0 p0 c0 {3,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {7,B} {12,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {5,B} {8,B} {14,S} -8 C u0 p0 c0 {6,B} {7,B} {15,S} -9 *2 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} +C4H10O-10 +1 O u0 p2 c0 {3,S} {15,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 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 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {1,S} - -CH3S -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 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 {1,S} -C6H6S -1 *1 S u0 p2 c0 {2,S} {13,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {7,B} {9,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {5,B} {6,B} {12,S} +C4H10O-11 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {7,S} -13 *2 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 {5,S} +15 H u0 p0 c0 {1,S} -aC4H7 +C4H9O-11 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {5,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {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 {1,S} -C7H8-3 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 *1 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 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 {3,S} -12 *2 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} - -C7H8-2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,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 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 *2 H u0 p0 c0 {3,S} +C4H9O-12 +multiplicity 2 +1 O u0 p2 c0 {3,S} {14,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +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 {7,S} -15 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {1,S} -C7H8-4 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {3,B} {6,B} {12,S} -6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {4,B} {6,B} {14,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 {3,S} +C4H10O-12 +1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 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 {1,S} -H2O2_p13 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {4,S} -3 *3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +C4H9O-13 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {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 {5,S} -C8H14 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} -3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} -6 C u0 p0 c0 {1,S} {7,S} {21,S} {22,S} -7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -8 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} -9 *2 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 {7,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {8,S} -21 H u0 p0 c0 {6,S} -22 H u0 p0 c0 {6,S} +C4H10O-13 +1 *1 O u0 p2 c0 {3,S} {15,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +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 {5,S} +15 *2 H u0 p0 c0 {1,S} -C8H10 -1 *1 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 C u0 p0 c0 {1,S} {4,B} {5,B} -4 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 *2 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 {6,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {8,S} -18 H u0 p0 c0 {5,S} +C3H6 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} -C8H13 +C3H5 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} -5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} -7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,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 {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 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} -21 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -CH2CCH +C2H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C2H5 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *1 C u1 p0 c0 {2,D} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} 4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -CH3CHN +C2H3 multiplicity 2 -1 N u1 p1 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -CH3C(O)OOH_p -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {9,S} -3 O u0 p2 c0 {5,D} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {3,D} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {2,S} +C2H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -C5H9O +C3H5-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C3H6-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H6O +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H5O multiplicity 2 +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H8O 1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {6,S} -6 *3 C u1 p0 c0 {5,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 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 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} -C4H7O-4 +H multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {5,S} -5 *3 C u1 p0 c0 {4,S} {11,S} {12,S} +1 *3 H u1 p0 c0 + +C4H7O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {5,S} -C4H7O-7 -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} -5 C u0 p0 c0 {1,D} {2,S} {12,S} +H2 +1 *1 H u0 p0 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C3H5O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C3H6O-2 +1 *1 O u0 p2 c0 {4,S} {10,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {1,S} {3,D} {9,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} - -HCl -1 *1 Cl u0 p3 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -C6H12O2 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 *1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,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} -15 *2 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,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 {7,S} +10 *2 H u0 p0 c0 {1,S} -C5H9-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,D} {12,S} -5 C u0 p0 c0 {4,D} {13,S} {14,S} +C4H8-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {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 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} - -HNCO -1 O u0 p2 c0 {3,D} -2 *1 N u0 p1 c0 {3,D} {4,S} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {2,S} -HNCN +HO2_r3 multiplicity 2 -1 *1 N u0 p1 c0 {3,D} {4,S} -2 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {1,S} - -CH4O-2 -1 *1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H5S +C4H7-2 multiplicity 2 -1 S u0 p2 c0 {3,S} {9,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {10,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} - -C3H3S-2 -multiplicity 2 -1 S u0 p2 c0 {2,S} {6,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} - -C3H3S-3 -multiplicity 2 -1 S u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *3 C u1 p0 c0 {1,D} {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -CH3C(O)OO_r3 -multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {5,D} -3 *3 O u1 p2 c0 {1,S} -4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {2,D} {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} - -C2H3S-3 -multiplicity 2 -1 S u0 p2 c0 {3,S} {6,S} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C2H3S-2 +C4H7-3 multiplicity 2 -1 S u0 p2 c0 {3,D} -2 *3 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} -C5H10-4 -1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {1,S} {2,S} {5,D} -5 C u0 p0 c0 {3,S} {4,D} {15,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {5,S} +C4H8-3 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} -C5H10-3 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +C4H8-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C5H10-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +C4H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,D} {13,S} -5 C u0 p0 c0 {4,D} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *3 C u1 p0 c0 {3,D} {11,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 *2 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} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} -C5H10-1 -1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {1,S} {3,S} {5,D} -5 C u0 p0 c0 {4,D} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C4H8-5 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {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} - -CH2CHCH2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C2H4N-2 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -CH2OH_p -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 *2 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} -C6H9 +C4H7O-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,D} {10,S} -4 C u0 p0 c0 {2,S} {6,D} {11,S} -5 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 {1,S} +1 *3 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {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 {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} - -HSS_r3 -multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *3 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH5N-2 -1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -HSSH_p23 -1 *3 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -CH4N-2 -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -SH -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH3CH2NH2_1 -1 N u0 p1 c0 {2,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +C4H8O-2 +1 *1 O u0 p2 c0 {5,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {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 {1,S} -10 H u0 p0 c0 {1,S} - -C7H8 -1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,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 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 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {1,S} -CH3CH2NH2_3 -1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +CH3O2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} -CH3CH2NH2_2 -1 N u0 p1 c0 {2,S} {9,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} +CH4O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {2,S} -C4H10O-9 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +C4H8O-3 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *1 C u0 p0 c0 {1,D} {3,S} {13,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 {4,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 {5,S} -15 H u0 p0 c0 {1,S} - -CH2CH2NH2 -multiplicity 2 -1 N u0 p1 c0 {2,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 *2 H u0 p0 c0 {5,S} -CHOS +C4H7O-3 multiplicity 2 -1 *3 S u1 p2 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -C5H10O -1 O u0 p2 c0 {6,D} +1 O u0 p2 c0 {5,D} 2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 *3 C u1 p0 c0 {1,D} {3,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +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 {4,S} -14 *2 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -C9H7 -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {14,S} -4 C u0 p0 c0 {3,B} {5,B} {13,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {15,S} -7 *3 C u1 p0 c0 {2,B} {6,B} -8 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {16,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {9,S} - -S_rad -multiplicity 3 -1 *3 S u2 p2 c0 - -CH2S2-2 -1 *1 S u0 p2 c0 {3,S} {5,S} -2 S u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 *2 H u0 p0 c0 {1,S} - -C2H6O-2 -1 O u0 p2 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -C2H6O-3 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H8O2-2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {13,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -6 *2 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 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {2,S} - -NCN -multiplicity 3 -1 N u1 p1 c0 {3,D} -2 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} - -NCO -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 *1 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} - -C3H8O -1 O u0 p2 c0 {3,S} {12,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 H u0 p0 c0 {2,S} +C3H6O-3 +1 O u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} -H3NO-2 -1 *1 O u0 p2 c0 {2,S} {5,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {1,S} +OH +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -CH4b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C3H5O-3 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} -CH4p -1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +H2O +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} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -C4H8-7 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +C4H8O-4 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +11 *2 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -NO3_p -multiplicity 2 -1 *1 O u1 p2 c0 {4,S} -2 O u0 p3 c-1 {4,S} -3 O u0 p2 c0 {4,D} -4 N u0 p0 c+1 {1,S} {2,S} {3,D} - -CH2OS -1 *1 S u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} -5 *2 H u0 p0 c0 {1,S} - -C4H9O-13 +C4H7O-4 multiplicity 2 -1 *3 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {5,S} +5 *3 C u1 p0 c0 {4,S} {11,S} {12,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,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} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -C4H9O-12 -multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C4H8O-5 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} - -CH4O -1 O u0 p2 c0 {2,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C4H9O-10 +C4H7O-5 multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} + +C4H8O-6 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} 4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {1,S} - -CH2 -multiplicity 3 -1 *3 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -CH2_p1 -multiplicity 3 -1 *1 C u2 p0 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C2H3_p -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -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 +C4H7O-6 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,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 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C4H10O-12 -1 O u0 p2 c0 {3,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,D} {2,S} {3,S} +5 *3 C u1 p0 c0 {2,S} {11,S} {12,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} -C4H10O-13 -1 *1 O u0 p2 c0 {3,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C5H10O +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 *1 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +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 {5,S} -15 *2 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 *2 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C4H10O-10 -1 O u0 p2 c0 {3,S} {15,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +C5H9O +multiplicity 2 +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {6,S} +6 *3 C u1 p0 c0 {5,S} {14,S} {15,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +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 {5,S} -15 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 {6,S} +15 H u0 p0 c0 {6,S} -C4H10O-11 -1 O u0 p2 c0 {3,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} +C5H10O-2 +1 O u0 p2 c0 {6,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} +7 *2 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +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} +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 {1,S} - -C2H5S -multiplicity 2 -1 S u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} -C2H5O +C5H9O-2 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -C4H10 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +6 C u0 p0 c0 {1,D} {4,S} {5,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,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} +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} -CHS -multiplicity 2 -1 S u0 p2 c0 {2,D} -2 *3 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -CHS_p1 -multiplicity 2 -1 S u0 p2 c0 {2,D} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} - -C3H6O-3 -1 O u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {1,D} {2,S} {3,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +C5H10O-3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +6 C u0 p0 c0 {1,D} {2,S} {5,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {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} -C3H6O-2 -1 *1 O u0 p2 c0 {4,S} {10,S} +C5H9O-3 +multiplicity 2 +1 O u0 p2 c0 {5,D} 2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {1,D} {2,S} {4,S} +6 *3 C u1 p0 c0 {2,S} {14,S} {15,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} -C2H4S-2 -1 S u0 p2 c0 {3,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +CH4b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -CH2CCH2CH3 +SH multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,D} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} - -C2H4S-4 -1 *1 S u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {1,S} - -C3H6S2 -1 S u0 p2 c0 {3,S} {11,S} -2 S u0 p2 c0 {5,D} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {2,D} {3,S} {10,S} -6 *2 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 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {1,S} - -HSS_r12 -multiplicity 2 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -C3H7O-2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +1 *3 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C3H7O-3 +CH3_p1 multiplicity 2 -1 O u0 p2 c0 {4,S} {11,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {1,S} +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} -C3H7O-4 -multiplicity 2 -1 O u0 p2 c0 {2,S} {11,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {10,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} +H2S +1 *3 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} C2H5b multiplicity 2 @@ -1552,89 +1146,51 @@ multiplicity 2 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -C2H5O-3 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} - -C2H5O-2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +C3H8b +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} -ipC4H9 +CH2CH2CH3 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -CH3OH_p -1 O u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -C2H4O-2 -1 *1 O u0 p2 c0 {2,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {1,S} -C8H9S +CH3CHCH3 multiplicity 2 -1 S u0 p2 c0 {4,S} {18,S} -2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -3 C u0 p0 c0 {4,S} {5,B} {6,B} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 C u0 p0 c0 {3,B} {8,B} {13,S} -6 C u0 p0 c0 {3,B} {7,B} {16,S} -7 C u0 p0 c0 {6,B} {9,B} {14,S} -8 C u0 p0 c0 {5,B} {9,B} {15,S} -9 C u0 p0 c0 {7,B} {8,B} {17,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 {5,S} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {9,S} -18 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} -pC4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,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} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} @@ -1643,168 +1199,114 @@ multiplicity 2 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} -C7H7S +CH3CHCH2CH3 multiplicity 2 -1 S u0 p2 c0 {8,S} {15,S} -2 C u0 p0 c0 {3,B} {4,B} {8,S} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {3,B} {7,B} {9,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {5,B} {6,B} {12,S} -8 *3 C u1 p0 c0 {1,S} {2,S} {14,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {7,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {8,S} -15 H u0 p0 c0 {1,S} - -C5H12-2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} -6 *2 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,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} +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} -pC4H7 +CHCH2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,D} {7,S} -3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *1 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH2CHCH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH2CHCHCH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,S} -C3H7O2-2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 O u0 p2 c0 {1,S} {12,S} -3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {2,S} - -C4H8O -1 O u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,D} {2,S} {13,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +C4H8-6 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 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} - -CHS2 -multiplicity 2 -1 S u0 p2 c0 {3,S} {4,S} -2 S u0 p2 c0 {3,D} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} - -CH3CH2NH -multiplicity 2 -1 N u1 p1 c0 {2,S} {9,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} -C6H11O2 +CH2CCH2CH3 multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {1,S} {2,D} {6,S} -8 *3 C u1 p0 c0 {4,S} {18,S} {19,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,D} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {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 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} - -C4H8S -1 S u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,D} {2,S} {13,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {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} +11 H u0 p0 c0 {3,S} -CH3N -1 *1 N u0 p1 c0 {2,D} {5,S} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {1,S} +C3H4-1 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -CH3O +CH2CCH multiplicity 2 -1 O u0 p2 c0 {2,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *1 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -HNO_p -1 O u0 p2 c0 {2,D} -2 *3 N u0 p1 c0 {1,D} {3,S} -3 *2 H u0 p0 c0 {2,S} - -HNO_r -1 O u0 p2 c0 {2,D} -2 *1 N u0 p1 c0 {1,D} {3,S} -3 *2 H u0 p0 c0 {2,S} +C4H6 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {10,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} CHCCHCH3 multiplicity 2 @@ -1818,553 +1320,375 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {4,S} -C7H7 +O_rad +multiplicity 3 +1 *3 O u2 p2 c0 + +HNCN multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *3 C u1 p0 c0 {1,S} {13,S} {14,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 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *1 N u0 p1 c0 {3,D} {4,S} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {1,S} -C7H7_p +OH_p23 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 C u0 p0 c0 {1,B} {4,B} {8,S} -3 C u0 p0 c0 {1,B} {6,B} {10,S} -4 C u0 p0 c0 {2,B} {5,B} {9,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {3,B} {5,B} {12,S} -7 *1 C u1 p0 c0 {1,S} {13,S} {14,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 {6,S} -13 H u0 p0 c0 {7,S} -14 H u0 p0 c0 {7,S} +1 *3 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -S2_p1 +NCN multiplicity 3 -1 *1 S u1 p2 c0 {2,S} -2 S u1 p2 c0 {1,S} +1 N u1 p1 c0 {3,D} +2 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} -C3H8O2 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {13,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,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 {4,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {2,S} +O2 +multiplicity 3 +1 *3 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} -HCO_r3 -multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *3 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +N +multiplicity 4 +1 *3 N u3 p1 c0 -C4H6-2 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 *2 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} +NH_p23 +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -C4H6-3 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +H_p +multiplicity 2 +1 *1 H u1 p0 c0 -C4H6-4 -1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -C4H6-5 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 *1 C u0 p0 c0 {4,D} {9,S} {10,S} -4 C u0 p0 c0 {2,D} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +N2H4_r12 +1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -H_p +NO multiplicity 2 -1 *1 H u1 p0 c0 +1 O u0 p2 c0 {2,D} +2 *3 N u1 p1 c0 {1,D} -CH2CH2CH3 +N2H3_p1 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *1 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -HONO_r -1 *1 O u0 p2 c0 {3,S} {4,S} -2 O u0 p2 c0 {3,D} -3 N u0 p1 c0 {1,S} {2,D} -4 *2 H u0 p0 c0 {1,S} +HNO_p +1 O u0 p2 c0 {2,D} +2 *3 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} -C3H4S -1 S u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 C u0 p0 c0 {1,D} {2,S} {8,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} +H2O_p +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} -CH3S-2 -multiplicity 2 -1 S u0 p2 c0 {2,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 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} -CH3OO_p +NH2_p1 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} +1 *1 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H9-4 +NH2_r3 multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H9-3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +NH3_p23 +1 *3 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} -C4H9-2 +OH_p1 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -CH3CH2OO_r3 +H2S_r +1 *1 S u0 p2 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +SH_p1 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,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 {4,S} +1 *1 S u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} -C3H6S-2 -1 S u0 p2 c0 {2,S} {10,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,D} {7,S} -4 C u0 p0 c0 {3,D} {8,S} {9,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {1,S} +H2_p +1 *2 H u0 p0 c0 {2,S} +2 *3 H u0 p0 c0 {1,S} -H3NO -1 O u0 p2 c0 {2,S} {5,S} -2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {1,S} +S_rad +multiplicity 3 +1 *3 S u2 p2 c0 -C6H5S +HSS_r12 multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {8,S} -4 C u0 p0 c0 {2,B} {6,B} {11,S} -5 C u0 p0 c0 {3,B} {7,B} {9,S} -6 C u0 p0 c0 {4,B} {7,B} {10,S} -7 C u0 p0 c0 {5,B} {6,B} {12,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {6,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {7,S} +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} -H2S -1 *3 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} +S2_p1 +multiplicity 3 +1 *1 S u1 p2 c0 {2,S} +2 S u1 p2 c0 {1,S} -H2O -1 *1 O u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} +HSS_r3 +multiplicity 2 +1 S u0 p2 c0 {2,S} {3,S} +2 *3 S u1 p2 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} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +HSSH_p23 +1 *3 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -C2H4S2 -1 S u0 p2 c0 {3,S} {8,S} -2 S u0 p2 c0 {4,D} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {2,D} {3,S} {7,S} -5 *2 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {1,S} +HSSH_r12 +1 *1 S u0 p2 c0 {2,S} {3,S} +2 S u0 p2 c0 {1,S} {4,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -C4H5-3 +HSS_p1 multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {4,D} {8,S} {9,S} -4 *3 C u1 p0 c0 {1,S} {3,D} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +1 S u0 p2 c0 {2,S} {3,S} +2 *1 S u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H5-2 +HONO_r +1 *1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *2 H u0 p0 c0 {1,S} + +NO2_p multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {2,S} {3,T} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 *1 N u0 p1 c0 {1,S} {2,D} -C4H5-5 +HNO_r +1 O u0 p2 c0 {2,D} +2 *1 N u0 p1 c0 {1,D} {3,S} +3 *2 H u0 p0 c0 {2,S} + +NO_p multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,D} +2 *1 N u1 p1 c0 {1,D} + +HNO3_r +1 *1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} +5 *2 H u0 p0 c0 {1,S} -C4H5-5_p +NO3_p multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *1 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 O u0 p2 c0 {4,D} +4 N u0 p0 c+1 {1,S} {2,S} {3,D} -C4H5-4 +CH2O_p +1 O u0 p2 c0 {2,D} +2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *1 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +NO2 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,D} -4 *3 C u1 p0 c0 {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 *3 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} -C4H5-4_p +CHO_p1 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,D} -4 *1 C u1 p0 c0 {3,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} -CH3OOH_rC -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {7,S} -3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} +HONO_p +1 *3 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 *2 H u0 p0 c0 {1,S} -C10H7 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {10,B} -3 C u0 p0 c0 {1,B} {7,B} {15,S} -4 C u0 p0 c0 {1,B} {8,B} {16,S} -5 C u0 p0 c0 {2,B} {6,B} {12,S} -6 C u0 p0 c0 {5,B} {7,B} {13,S} -7 C u0 p0 c0 {3,B} {6,B} {14,S} -8 C u0 p0 c0 {4,B} {9,B} {11,S} -9 C u0 p0 c0 {8,B} {10,B} {17,S} -10 *3 C u1 p0 c0 {2,B} {9,B} -11 H u0 p0 c0 {8,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 {3,S} -16 H u0 p0 c0 {4,S} -17 H u0 p0 c0 {9,S} +HCN_r +1 N u0 p1 c0 {2,T} +2 *1 C u0 p0 c0 {1,T} {3,S} +3 *2 H u0 p0 c0 {2,S} -C4H10O -1 O u0 p2 c0 {4,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {3,S} {12,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 *2 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +CN_p +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 *1 C u1 p0 c0 {1,T} -C10H8 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 *1 C u0 p0 c0 {1,B} {8,B} {13,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {10,B} {17,S} -6 C u0 p0 c0 {2,B} {7,B} {18,S} -7 C u0 p0 c0 {6,B} {8,B} {11,S} -8 C u0 p0 c0 {3,B} {7,B} {12,S} -9 C u0 p0 c0 {4,B} {10,B} {15,S} -10 C u0 p0 c0 {5,B} {9,B} {16,S} -11 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,S} -13 *2 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 {10,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} +CH3SH_r1 +1 *1 S u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} -C5H3 +CH3S_p multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} -2 C u0 p0 c0 {1,S} {4,T} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {2,T} {7,S} -5 C u0 p0 c0 {3,T} {8,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} +1 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} -C5H4 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,T} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {2,T} {8,S} -5 C u0 p0 c0 {3,T} {9,S} +CH3SH_r2 +1 S u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {5,S} -C5H7 +CH2SH_p multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} +1 S u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C4H10 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {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 {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -C3H5S-2 +pC4H9 multiplicity 2 -1 S u0 p2 c0 {3,S} {9,S} -2 C u0 p0 c0 {3,S} {4,D} {5,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {6,S} -4 C u0 p0 c0 {2,D} {7,S} {8,S} -5 H u0 p0 c0 {2,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 {1,S} - -C5H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} -5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {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 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} - -C6H5-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} -3 C u0 p0 c0 {2,S} {5,T} -4 C u0 p0 c0 {2,S} {6,T} -5 C u0 p0 c0 {3,T} {10,S} -6 C u0 p0 c0 {4,T} {11,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {6,S} - -HNO3_r -1 *1 O u0 p2 c0 {4,S} {5,S} -2 O u0 p3 c-1 {4,S} -3 O u0 p2 c0 {4,D} -4 N u0 p0 c+1 {1,S} {2,S} {3,D} -5 *2 H u0 p0 c0 {1,S} -C2H-2 -multiplicity 2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 C u1 p0 c0 {1,T} -3 *2 H u0 p0 c0 {1,S} +iC4H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -CH3CO_p +ipC4H9 multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,D} {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} -C2H4S -1 S u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} +iC4H10b +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} -CH3CHOH_p +tC4H9 multiplicity 2 -1 O u0 p2 c0 {3,S} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u1 p0 c0 {1,S} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C5H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} tC5H11 multiplicity 2 @@ -2385,153 +1709,128 @@ multiplicity 2 15 H u0 p0 c0 {4,S} 16 H u0 p0 c0 {4,S} -C2H4N +C3H6-3 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 *2 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +vC3H5 multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *2 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *1 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} -C2H4O -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} +C4H8-7 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 *2 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} -CH3N2 +pC4H7 multiplicity 2 -1 N u0 p1 c0 {2,S} {3,D} -2 *3 N u1 p1 c0 {1,S} {6,S} -3 C u0 p0 c0 {1,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 *1 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} -C6H6-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +aC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *1 C u1 p0 c0 {3,S} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C5H10-1 +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} 2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {5,T} -4 C u0 p0 c0 {1,S} {6,T} -5 C u0 p0 c0 {3,T} {11,S} -6 C u0 p0 c0 {4,T} {12,S} -7 *2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,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} -C2H +C5H9-1 multiplicity 2 -1 C u0 p0 c0 {2,T} {3,S} -2 *3 C u1 p0 c0 {1,T} -3 H u0 p0 c0 {1,S} - -C3H4S-3 -1 S u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,D} {4,S} {5,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 *1 C u0 p0 c0 {1,D} {2,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 *2 H u0 p0 c0 {4,S} - -C3H4S-2 -1 S u0 p2 c0 {2,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {8,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} - -C9H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {5,S} {8,B} -2 C u0 p0 c0 {1,B} {3,B} {12,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {10,S} -5 C u0 p0 c0 {1,S} {9,D} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {13,S} -7 C u0 p0 c0 {9,D} {15,S} {16,S} -8 *3 C u1 p0 c0 {1,B} {6,B} -9 C u0 p0 c0 {5,D} {7,D} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,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} - -C3H8S -1 S u0 p2 c0 {2,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,S} - -H -multiplicity 2 -1 *3 H u1 p0 c0 - -CH3NO -1 *1 O u0 p2 c0 {2,S} {6,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 *2 H u0 p0 c0 {1,S} - -C4H8-2 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *1 C u1 p0 c0 {2,S} {3,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {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 {3,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} -C4H8-3 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {11,S} -4 C u0 p0 c0 {2,S} {3,D} {12,S} -5 H u0 p0 c0 {1,S} +C5H10-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {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 {2,S} -11 *2 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} +10 *2 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} -C4H8-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +C5H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 *1 C u1 p0 c0 {1,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} @@ -2539,419 +1838,348 @@ C4H8-4 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} -C4H8-5 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +C5H10-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} 2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *1 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 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 *2 H u0 p0 c0 {4,S} -12 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 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -C4H8-6 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 *1 C u0 p0 c0 {1,S} {4,D} {10,S} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 H u0 p0 c0 {1,S} +C5H9-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {3,S} -11 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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -CH3CH2OOH_p -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,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 {4,S} -10 H u0 p0 c0 {2,S} +C5H10-4 +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} -C4H8-8 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} -3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +C5H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {5,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *1 C u1 p0 c0 {3,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -CH3_p23 -multiplicity 2 -1 *3 C u1 p0 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} +C4H6-2 +1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 *2 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} -C3H5O-2 +C4H5-2 multiplicity 2 -1 *3 O u1 p2 c0 {4,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,D} {8,S} -4 C u0 p0 c0 {1,S} {3,D} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} -C3H5O-3 -multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,S} {4,S} -4 *3 C u1 p0 c0 {3,S} {8,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} - -C2H3S2 -multiplicity 2 -1 S u0 p2 c0 {3,S} {7,S} -2 S u0 p2 c0 {4,D} -3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} -4 C u0 p0 c0 {2,D} {3,S} {6,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} - -C3H8b -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 *2 H u0 p0 c0 {2,S} +C5H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,T} +5 C u0 p0 c0 {4,T} {13,S} +6 *2 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} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} -C6H12 -1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} -6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} -7 *2 H u0 p0 c0 {1,S} +C5H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} -C6H11 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} -5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} -6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +CH3CH2NH2_1 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {1,S} 10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {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 {6,S} -C6H10 -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} -3 C u0 p0 c0 {1,S} {5,D} {11,S} -4 C u0 p0 c0 {1,S} {6,D} {12,S} -5 C u0 p0 c0 {3,D} {13,S} {14,S} -6 C u0 p0 c0 {4,D} {15,S} {16,S} -7 *2 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} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} +CH2CH2NH2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} -C3H6 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +CH3CH2NH2_2 +1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} -C3H7 +CH3CHNH2 multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} +1 N u0 p1 c0 {3,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} -C3H4 -1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {7,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {3,S} +CH3CH2NH2_3 +1 *1 N u0 p1 c0 {2,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} -C3H5 +CH3CH2NH multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} +1 N u1 p1 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +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} + +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} + +CH3CHNH_1 +1 N u0 p1 c0 {3,D} {8,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -CH2S -1 S u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 H u0 p0 c0 {2,S} +CH2CHNH +multiplicity 2 +1 N u0 p1 c0 {2,D} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u1 p0 c0 {2,S} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} + +CH3CHNH_2 +1 *1 N u0 p1 c0 {3,D} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} 4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {1,S} -C3H3 +CH3CHN multiplicity 2 -1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 *3 C u1 p0 c0 {2,D} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 N u1 p1 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} -CH2O_p -1 O u0 p2 c0 {2,D} -2 *3 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *1 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +NH_r3 +multiplicity 3 +1 *3 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} -C5H9O2 +NH2_p23 multiplicity 2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 *3 C u1 p0 c0 {4,S} {14,S} {15,S} -7 C u0 p0 c0 {1,S} {2,D} {16,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} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} - -C3H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +1 *3 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C2H3N -multiplicity 3 -1 N u0 p1 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {5,S} -3 *3 C u2 p0 c0 {1,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} +HNCO +1 O u0 p2 c0 {3,D} +2 *1 N u0 p1 c0 {3,D} {4,S} +3 C u0 p0 c0 {1,D} {2,D} +4 *2 H u0 p0 c0 {2,S} -OH_p1 +NCO multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -CH2O -1 O u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,D} +2 *1 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} -CH2N +Cl multiplicity 2 -1 *3 N u1 p1 c0 {2,D} -2 C u0 p0 c0 {1,D} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} - -C2H6OS -1 S u0 p2 c0 {3,S} {9,S} -2 O u0 p2 c0 {3,S} {10,S} -3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} -4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -5 *2 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} +1 *3 Cl u1 p3 c0 -H2NO-2 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} +HCl +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -C3H5S2 +CH3_p23 multiplicity 2 -1 S u0 p2 c0 {4,S} {10,S} -2 S u0 p2 c0 {5,D} -3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} -5 C u0 p0 c0 {2,D} {4,S} {9,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {1,S} +1 *3 C u1 p0 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} -C4H7-6 +C3H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -C4H7-5 +C4H9 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,D} {10,S} -4 *3 C u1 p0 c0 {3,D} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} - -C4H7-4 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +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} -C4H7-3 +C4H9-2 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,D} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,D} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} 5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {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 {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} -C4H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {4,S} {9,S} -4 *3 C u1 p0 c0 {3,S} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -CH2CHCHCH3 -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {10,S} {11,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} - -C2HS -multiplicity 2 -1 *3 S u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,T} {4,S} -3 C u0 p0 c0 {1,S} {2,T} +C2H4O +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} 4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} C2H3O multiplicity 2 @@ -2962,403 +2190,186 @@ multiplicity 2 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -C9H8-2 -1 C u0 p0 c0 {2,B} {3,B} {7,S} -2 *1 C u0 p0 c0 {1,B} {4,B} {10,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 C u0 p0 c0 {1,S} {9,D} {15,S} -8 C u0 p0 c0 {9,D} {16,S} {17,S} -9 C u0 p0 c0 {7,D} {8,D} -10 *2 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 {3,S} -15 H u0 p0 c0 {7,S} -16 H u0 p0 c0 {8,S} -17 H u0 p0 c0 {8,S} - -CH4O2 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 *2 H u0 p0 c0 {2,S} +CH4O +1 O u0 p2 c0 {2,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -C5H9O-2 +CH3O multiplicity 2 -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -5 *3 C u1 p0 c0 {2,S} {3,S} {6,S} -6 C u0 p0 c0 {1,D} {4,S} {5,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -C5H9O-3 -multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *3 C u1 p0 c0 {2,S} {14,S} {15,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} +CH4O-2 +1 *1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} -CH3CH2OH_rO -1 *1 O u0 p2 c0 {2,S} {9,S} +CH3O-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} 2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {2,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} + +C2H6O +1 O u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {1,S} - -C2H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} -C2H5 +C2H5O multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} - -C2H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C2H3 -multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} +C2H6O-2 +1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} -C2H2 -1 C u0 p0 c0 {2,T} {3,S} -2 *1 C u0 p0 c0 {1,T} {4,S} -3 H u0 p0 c0 {1,S} -4 *2 H u0 p0 c0 {2,S} - -C2H3S +C2H5O-2 multiplicity 2 -1 S u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 *3 C u1 p0 c0 {1,D} {2,S} +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 *3 C u1 p0 c0 {2,S} {6,S} {7,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -C3HS -multiplicity 2 -1 S u0 p2 c0 {3,D} -2 C u0 p0 c0 {3,S} {4,T} -3 *3 C u1 p0 c0 {1,D} {2,S} -4 C u0 p0 c0 {2,T} {5,S} -5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} -C3H8O-4 -1 O u0 p2 c0 {3,S} {12,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +C5H10O2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *1 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {1,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 *2 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} -C3H8O-3 -1 O u0 p2 c0 {2,S} {12,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +C5H9O2 +multiplicity 2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 *3 C u1 p0 c0 {4,S} {14,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,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 {1,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 {7,S} -C3H8O-2 -1 O u0 p2 c0 {2,S} {12,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {4,S} -7 *2 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} +C5H10O2-2 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 *2 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {1,S} - -HCN_r -1 N u0 p1 c0 {2,T} -2 *1 C u0 p0 c0 {1,T} {3,S} -3 *2 H u0 p0 c0 {2,S} - -C2H6O2 -1 O u0 p2 c0 {2,S} {3,S} -2 *1 O u0 p2 c0 {1,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} -5 H u0 p0 c0 {3,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 {4,S} -10 *2 H u0 p0 c0 {2,S} - -C3H5S -multiplicity 2 -1 S u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} -4 C u0 p0 c0 {1,D} {3,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -H2O_p -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} +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 {6,S} +17 H u0 p0 c0 {7,S} -C4H9O-11 +C5H9O2-2 multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,S} {2,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {5,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,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} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -CH4N -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -NH_r3 -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -NH_p23 -multiplicity 3 -1 *3 N u2 p1 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -NH_p1 -multiplicity 3 -1 *1 N u2 p1 c0 {2,S} -2 H u0 p0 c0 {1,S} - -NH2_r12 -multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -NH2_r3 -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -NH2_p1 -multiplicity 2 -1 *1 N u1 p1 c0 {2,S} {3,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -NH2_p23 -multiplicity 2 -1 *3 N u1 p1 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -NH3_p23 -1 *3 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} - -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} -2 H u0 p0 c0 {1,S} -3 N u1 p1 c0 {1,S} {4,S} -4 H u0 p0 c0 {3,S} - -N2H2(T)_p1 -multiplicity 3 -1 *1 N u2 p0 c+1 {2,S} {3,S} -2 N u0 p2 c-1 {1,S} {4,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} - -N2H3_r12 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *1 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 *2 H u0 p0 c0 {2,S} - -N2H3_r12b -multiplicity 2 -1 *1 N u1 p0 c+1 {2,S} {3,S} {4,S} -2 N u0 p2 c-1 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -N2H3_r3 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -N2H3_p1 -multiplicity 2 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *1 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -N2H3_p23 -multiplicity 2 -1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u1 p1 c0 {1,S} {5,S} -3 H u0 p0 c0 {1,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -N2H4_r12 -1 *1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -N2H4_p23 -1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} -2 N u0 p1 c0 {1,S} {5,S} {6,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -H2NN(S)_p23 -1 *3 N u0 p0 c+1 {2,S} {3,S} {4,D} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 N u0 p2 c-1 {1,D} - -H2NN(T)_r3 -multiplicity 3 -1 N u0 p1 c0 {2,S} {3,S} {4,S} -2 *3 N u2 p1 c0 {1,S} -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} +C5H10O2-3 +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {2,D} {17,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 *2 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 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} -CH3 +C5H9O2-3 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} - -C2 -multiplicity 3 -1 C u1 p0 c0 {2,T} -2 *3 C u1 p0 c0 {1,T} - -C5H12O -1 O u0 p2 c0 {4,S} {18,S} -2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} -6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -7 *2 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 *3 C u1 p0 c0 {3,S} {4,S} {15,S} +7 C u0 p0 c0 {1,S} {2,D} {16,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} @@ -3367,52 +2378,14 @@ C5H12O 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 {6,S} -18 H u0 p0 c0 {1,S} - -CN -multiplicity 2 -1 N u0 p1 c0 {2,T} -2 *3 C u1 p0 c0 {1,T} - -N -multiplicity 4 -1 *3 N u3 p1 c0 - -C9H16 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} -3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} -4 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} -6 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} -7 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} -8 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} -9 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {4,S} -13 *2 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 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {8,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {5,S} -21 H u0 p0 c0 {5,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 {9,S} -iC4H10 +C5H12-2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} 2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} 3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} 4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} 6 *2 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} @@ -3422,1070 +2395,1990 @@ iC4H10 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} -C9H15 +C5H11 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} -3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -4 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} -6 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} -7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -8 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} -9 *3 C u1 p0 c0 {2,S} {8,S} {24,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {3,S} -16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {7,S} -18 H u0 p0 c0 {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 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} - -C9H12 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} -2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} -3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} -4 C u0 p0 c0 {1,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {17,S} -6 C u0 p0 c0 {4,B} {9,B} {21,S} -7 C u0 p0 c0 {5,B} {8,B} {18,S} -8 C u0 p0 c0 {7,B} {9,B} {19,S} -9 C u0 p0 c0 {6,B} {8,B} {20,S} -10 *2 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 {7,S} -19 H u0 p0 c0 {8,S} -20 H u0 p0 c0 {9,S} -21 H u0 p0 c0 {6,S} - -C9H11 -multiplicity 2 -1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {16,S} -6 C u0 p0 c0 {4,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 {1,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {2,S} -15 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} 16 H u0 p0 c0 {5,S} -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} - -Cl -multiplicity 2 -1 *3 Cl u1 p3 c0 -CH3CH2O_p +C3H3 multiplicity 2 -1 O u1 p2 c0 {3,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} -HN2 -multiplicity 2 -1 N u0 p1 c0 {2,D} {3,S} -2 *3 N u1 p1 c0 {1,D} -3 H u0 p0 c0 {1,S} +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} -CH3CHCH2CH3 +C5H9 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *1 C u1 p0 c0 {1,S} {3,S} {13,S} -5 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,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} -CH3CHO_r1 -1 O u0 p2 c0 {3,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C4H7S -multiplicity 2 -1 S u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} -5 C u0 p0 c0 {1,D} {4,S} {12,S} -6 H u0 p0 c0 {2,S} +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {5,S} - -C4H9O-9 -multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,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 {1,S} +12 H u0 p0 c0 {4,S} -C4H9O-8 +C4H7-6 multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {5,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H8O2 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {4,S} {5,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 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 {5,S} -14 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} -C4H7O +C4H7O2 multiplicity 2 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} -5 C u0 p0 c0 {1,D} {4,S} {12,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {6,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +6 *3 C u1 p0 c0 {2,S} {5,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -C4H9O-3 -multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 *3 C u1 p0 c0 {2,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} +C6H12O2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 *1 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,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 {1,S} +14 H u0 p0 c0 {5,S} +15 *2 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,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 {7,S} -C4H9O-2 +C6H11O2 multiplicity 2 -1 O u0 p2 c0 {3,S} {14,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {2,S} {4,S} {13,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 {1,S} - -C4H9O-7 -multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,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} {2,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {5,S} {7,S} +2 O u0 p2 c0 {7,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {2,D} {6,S} +8 *3 C u1 p0 c0 {4,S} {18,S} {19,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 {1,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 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} -C4H9O-6 +C6H12O2-2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} +9 *2 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} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,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 {7,S} + +C6H11O2-2 multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {5,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {2,S} {4,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} +7 *3 C u1 p0 c0 {3,S} {5,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,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 {1,S} +13 H u0 p0 c0 {6,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 {5,S} +19 H u0 p0 c0 {7,S} -C4H9O-5 -multiplicity 2 -1 O u0 p2 c0 {2,S} {14,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 *3 C u1 p0 c0 {3,S} {12,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} +C6H12O2-3 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} +11 *2 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 {1,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 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} -C4H9O-4 +C6H11O2-3 multiplicity 2 -1 O u0 p2 c0 {5,S} {14,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *3 C u1 p0 c0 {1,S} {3,S} {13,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 O u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {3,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,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 {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 {6,S} +19 H u0 p0 c0 {7,S} -C5H10O2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 *1 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {2,D} {17,S} -8 H u0 p0 c0 {4,S} +C6H12O2-4 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} +5 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +8 C u0 p0 c0 {1,S} {2,D} {7,S} 9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,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 *2 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 *2 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 {7,S} - -CN_p -multiplicity 2 -1 N u0 p1 c0 {2,T} -2 *1 C u1 p0 c0 {1,T} - -C8H9 -multiplicity 2 -1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -2 C u0 p0 c0 {3,S} {4,B} {5,B} -3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} -4 C u0 p0 c0 {2,B} {6,B} {13,S} -5 C u0 p0 c0 {2,B} {8,B} {17,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} {16,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {3,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 {8,S} -17 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 {7,S} -CHCH2 +C6H11O2-4 multiplicity 2 -1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *1 C u1 p0 c0 {1,D} {5,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} - -CH2S2 -1 S u0 p2 c0 {3,S} {5,S} -2 S u0 p2 c0 {3,D} -3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} -4 *2 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {1,S} - -iC4H10b -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} - -C5H10O-3 -1 O u0 p2 c0 {6,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {4,S} +1 O u0 p2 c0 {7,S} {8,S} +2 O u0 p2 c0 {8,D} +3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} +7 *3 C u1 p0 c0 {1,S} {4,S} {19,S} +8 C u0 p0 c0 {1,S} {2,D} {6,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 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} -16 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} -C5H10O-2 -1 O u0 p2 c0 {6,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} -6 C u0 p0 c0 {1,D} {2,S} {5,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} - -C3H2S -1 S u0 p2 c0 {2,D} -2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} -3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {6,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {4,S} - -C2H5N -1 N u0 p1 c0 {2,S} {3,D} +C2H6O-3 +1 O u0 p2 c0 {2,S} {3,S} 2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 H u0 p0 c0 {2,S} -5 *2 H u0 p0 c0 {2,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} - -H2S_r -1 *1 S u0 p2 c0 {2,S} {3,S} -2 *2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CH2CH2OH_p -multiplicity 2 -1 O u0 p2 c0 {2,S} {8,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u1 p0 c0 {2,S} {6,S} {7,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} - -OH_p23 -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -SH_p1 -multiplicity 2 -1 *1 S u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -NO2_p -multiplicity 2 -1 O u1 p2 c0 {3,S} -2 O u0 p2 c0 {3,D} -3 *1 N u0 p1 c0 {1,S} {2,D} - -C3H6-4 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H6-3 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} - -C3H6-2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {7,S} -3 C u0 p0 c0 {2,D} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} -H2NO +C2H5O-3 multiplicity 2 1 O u0 p2 c0 {2,S} {3,S} -2 *3 N u1 p1 c0 {1,S} {4,S} -3 H u0 p0 c0 {1,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {7,S} {8,S} 4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} -O2 -multiplicity 3 -1 *3 O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} - -C8H10S -1 S u0 p2 c0 {2,S} {19,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} -3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {5,B} {6,B} -5 C u0 p0 c0 {4,B} {7,B} {14,S} -6 C u0 p0 c0 {4,B} {8,B} {15,S} -7 C u0 p0 c0 {5,B} {9,B} {16,S} -8 C u0 p0 c0 {6,B} {9,B} {17,S} -9 C u0 p0 c0 {7,B} {8,B} {18,S} -10 *2 H u0 p0 c0 {2,S} +C6H12 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +7 *2 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 {6,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 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} -HSS_p1 +C6H11 multiplicity 2 -1 S u0 p2 c0 {2,S} {3,S} -2 *1 S u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -C2H4S-3 -1 S u0 p2 c0 {2,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} -vC3H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *1 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,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 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 {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} -C3H5-4 +C7H7 multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {3,D} {7,S} -3 *3 C u1 p0 c0 {2,D} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,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 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} -C3H5-2 -multiplicity 2 -1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -2 C u0 p0 c0 {3,D} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,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 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 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} -C3H5-3 +C7H7-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} - -H2N2 -1 *1 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} - -OH -multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - -C2H5OS -multiplicity 2 -1 S u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {4,S} {9,S} -3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C10H7-2 -multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {5,B} -2 C u0 p0 c0 {1,B} {4,B} {8,B} -3 C u0 p0 c0 {1,B} {6,B} {12,S} +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} 4 C u0 p0 c0 {2,B} {7,B} {15,S} -5 C u0 p0 c0 {1,B} {9,B} {11,S} -6 C u0 p0 c0 {3,B} {7,B} {13,S} +5 *1 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,B} {10,B} {17,S} -9 C u0 p0 c0 {5,B} {10,B} {16,S} -10 *3 C u1 p0 c0 {8,B} {9,B} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {3,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 {3,S} +12 *2 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 {9,S} -17 H u0 p0 c0 {8,S} - -C10H8-2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {6,B} -3 C u0 p0 c0 {1,B} {8,B} {13,S} -4 C u0 p0 c0 {1,B} {9,B} {14,S} -5 C u0 p0 c0 {2,B} {10,B} {17,S} -6 C u0 p0 c0 {2,B} {7,B} {18,S} -7 *1 C u0 p0 c0 {6,B} {8,B} {11,S} -8 C u0 p0 c0 {3,B} {7,B} {12,S} -9 C u0 p0 c0 {4,B} {10,B} {15,S} -10 C u0 p0 c0 {5,B} {9,B} {16,S} -11 *2 H u0 p0 c0 {7,S} -12 H u0 p0 c0 {8,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 {10,S} -17 H u0 p0 c0 {5,S} -18 H u0 p0 c0 {6,S} - -CH3O2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} - -CH3SH_r2 -1 S u0 p2 c0 {2,S} {6,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 *2 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {1,S} - -CH3SH_r1 -1 *1 S u0 p2 c0 {2,S} {6,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 *2 H u0 p0 c0 {1,S} - -HN -multiplicity 3 -1 *1 N u2 p1 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} -HO +C7H7-3 multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} -C2H2S -1 *1 S u0 p2 c0 {2,S} {4,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {5,S} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {3,S} +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,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 {3,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} -C12H7 +C7H7-4 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {5,B} {7,B} -3 C u0 p0 c0 {1,B} {6,B} {11,S} -4 C u0 p0 c0 {1,B} {8,B} {12,S} -5 C u0 p0 c0 {2,B} {9,B} {13,S} -6 C u0 p0 c0 {3,B} {10,B} {16,S} -7 C u0 p0 c0 {2,B} {10,B} {18,S} -8 C u0 p0 c0 {4,B} {9,B} {15,S} -9 C u0 p0 c0 {5,B} {8,B} {14,S} -10 C u0 p0 c0 {6,B} {7,B} {17,S} -11 C u0 p0 c0 {3,S} {12,D} {19,S} -12 *3 C u1 p0 c0 {4,S} {11,D} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +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 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {9,S} -15 H u0 p0 c0 {8,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {10,S} -18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {11,S} +14 H u0 p0 c0 {6,S} -C6H11O2-4 +C4H9-3 multiplicity 2 -1 O u0 p2 c0 {7,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {1,S} {4,S} {19,S} -8 C u0 p0 c0 {1,S} {2,D} {6,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,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 {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} +13 H u0 p0 c0 {4,S} -NO_p +C4H9-4 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *1 N u1 p1 c0 {1,D} +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} -C6H11O2-3 +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-3 multiplicity 2 -1 O u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {5,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 C u0 p0 c0 {8,S} {16,S} {17,S} {18,S} -7 *3 C u1 p0 c0 {3,S} {4,S} {19,S} -8 C u0 p0 c0 {1,S} {2,D} {6,S} -9 H u0 p0 c0 {3,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 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 {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} +12 H u0 p0 c0 {5,S} -C12H8 -1 C u0 p0 c0 {2,B} {3,B} {4,B} -2 C u0 p0 c0 {1,B} {6,B} {9,S} -3 C u0 p0 c0 {1,B} {5,B} {8,B} -4 C u0 p0 c0 {1,B} {7,B} {10,S} -5 C u0 p0 c0 {3,B} {11,B} {13,S} -6 C u0 p0 c0 {2,B} {11,B} {15,S} -7 C u0 p0 c0 {4,B} {12,B} {16,S} -8 C u0 p0 c0 {3,B} {12,B} {18,S} -9 *1 C u0 p0 c0 {2,S} {10,D} {19,S} -10 C u0 p0 c0 {4,S} {9,D} {20,S} -11 C u0 p0 c0 {5,B} {6,B} {14,S} -12 C u0 p0 c0 {7,B} {8,B} {17,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {11,S} +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C8H10 +1 *1 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 C u0 p0 c0 {1,S} {4,B} {5,B} +4 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 *2 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 {6,S} 16 H u0 p0 c0 {7,S} -17 H u0 p0 c0 {12,S} -18 H u0 p0 c0 {8,S} -19 *2 H u0 p0 c0 {9,S} -20 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {5,S} -C5H8 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {5,T} -5 C u0 p0 c0 {4,T} {13,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} +C8H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {4,B} {5,B} +3 *3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {8,B} {17,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} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} 12 H u0 p0 c0 {3,S} -13 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 {8,S} +17 H u0 p0 c0 {5,S} -C4H8O-2 -1 *1 O u0 p2 c0 {5,S} {13,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {5,D} {11,S} -5 C u0 p0 c0 {1,S} {4,D} {12,S} +C9H12 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {1,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {17,S} +6 C u0 p0 c0 {4,B} {9,B} {21,S} +7 C u0 p0 c0 {5,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {6,B} {8,B} {20,S} +10 *2 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 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {6,S} + +C9H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {16,S} +6 C u0 p0 c0 {4,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 {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 {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} + +C3H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 *3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C4H6-3 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 *1 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} -C4H8O-3 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {1,D} {3,S} {13,S} +C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C4H6-4 +1 *1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 *2 H u0 p0 c0 {1,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} -C4H8O-4 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 *1 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 *2 H u0 p0 c0 {4,S} +C4H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {4,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {1,S} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +CH4p +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} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C6H5_p1 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *1 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C9H8 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 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 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 *2 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 {4,S} +17 H u0 p0 c0 {9,S} + +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {14,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} + +C9H8-2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 *1 C u0 p0 c0 {1,B} {4,B} {10,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 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 *2 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 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +C9H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {10,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 *3 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,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} + +H2O2_p13 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 *3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +CH2OH_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +CH3O_p +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +HO2_r12 +multiplicity 2 +1 *1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +CH3OH_p +1 O u0 p2 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} + +CH3OOH_rC +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +CH2OOH_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +CH3OO_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH3OOH_p +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} + +C2H3_p +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH3CHOH_p +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH2CH2OH_p +multiplicity 2 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u1 p0 c0 {2,S} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +CH3CH2OH_rO +1 *1 O u0 p2 c0 {2,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} + +CH3CH2O_p +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +CH3CO_p +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3CHO_r1 +1 O u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +CH2CHO_p +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +CH3CH2OO_r3 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,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 {4,S} + +CH3CH2OOH_p +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,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 {4,S} +10 H u0 p0 c0 {2,S} + +CH3C(O)OO_r3 +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,D} +3 *3 O u1 p2 c0 {1,S} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {2,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} + +CH3C(O)OOH_p +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {9,S} +3 O u0 p2 c0 {5,D} +4 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} + +C4H4 +1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C4H3_p +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +C4H6-5 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {4,D} {9,S} {10,S} +4 C u0 p0 c0 {2,D} {3,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H5-4_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *1 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H5-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,D} +4 *3 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +C4H5-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} + +HO +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C7H7_p +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *1 C u1 p0 c0 {1,S} {13,S} {14,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 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-3_p +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *1 C u1 p0 c0 {5,B} {6,B} +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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C12H8 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {6,B} {9,S} +3 C u0 p0 c0 {1,B} {5,B} {8,B} +4 C u0 p0 c0 {1,B} {7,B} {10,S} +5 C u0 p0 c0 {3,B} {11,B} {13,S} +6 C u0 p0 c0 {2,B} {11,B} {15,S} +7 C u0 p0 c0 {4,B} {12,B} {16,S} +8 C u0 p0 c0 {3,B} {12,B} {18,S} +9 *1 C u0 p0 c0 {2,S} {10,D} {19,S} +10 C u0 p0 c0 {4,S} {9,D} {20,S} +11 C u0 p0 c0 {5,B} {6,B} {14,S} +12 C u0 p0 c0 {7,B} {8,B} {17,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {11,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {12,S} +18 H u0 p0 c0 {8,S} +19 *2 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C12H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {7,B} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,B} {8,B} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {13,S} +6 C u0 p0 c0 {3,B} {10,B} {16,S} +7 C u0 p0 c0 {2,B} {10,B} {18,S} +8 C u0 p0 c0 {4,B} {9,B} {15,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 C u0 p0 c0 {6,B} {7,B} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {19,S} +12 *3 C u1 p0 c0 {4,S} {11,D} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} + +C10H8 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 *1 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 *2 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 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C10H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {10,B} +3 C u0 p0 c0 {1,B} {7,B} {15,S} +4 C u0 p0 c0 {1,B} {8,B} {16,S} +5 C u0 p0 c0 {2,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {3,B} {6,B} {14,S} +8 C u0 p0 c0 {4,B} {9,B} {11,S} +9 C u0 p0 c0 {8,B} {10,B} {17,S} +10 *3 C u1 p0 c0 {2,B} {9,B} +11 H u0 p0 c0 {8,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 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +C10H8-2 +1 C u0 p0 c0 {2,B} {3,B} {4,B} +2 C u0 p0 c0 {1,B} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {8,B} {13,S} +4 C u0 p0 c0 {1,B} {9,B} {14,S} +5 C u0 p0 c0 {2,B} {10,B} {17,S} +6 C u0 p0 c0 {2,B} {7,B} {18,S} +7 *1 C u0 p0 c0 {6,B} {8,B} {11,S} +8 C u0 p0 c0 {3,B} {7,B} {12,S} +9 C u0 p0 c0 {4,B} {10,B} {15,S} +10 C u0 p0 c0 {5,B} {9,B} {16,S} +11 *2 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,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 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +C10H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {5,B} +2 C u0 p0 c0 {1,B} {4,B} {8,B} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {1,B} {9,B} {11,S} +6 C u0 p0 c0 {3,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 C u0 p0 c0 {2,B} {10,B} {17,S} +9 C u0 p0 c0 {5,B} {10,B} {16,S} +10 *3 C u1 p0 c0 {8,B} {9,B} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 *3 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 *1 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {2,S} + +HO2_p23 +multiplicity 2 +1 *3 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 *2 H u0 p0 c0 {1,S} + +C2H3O-2 +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {4,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +CH3O_p1 +multiplicity 2 +1 *1 O u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +CH2 +multiplicity 3 +1 *3 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} + +C3H8O +1 O u0 p2 c0 {3,S} {12,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O +multiplicity 2 +1 O u0 p2 c0 {3,S} {11,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} + +C2 +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} + +C2H-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 *2 H u0 p0 c0 {1,S} + +C2H3O-3 +multiplicity 2 +1 *3 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {2,D} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H4O-2 +1 *1 O u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H6O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 H u0 p0 c0 {3,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 {4,S} +10 *2 H u0 p0 c0 {2,S} + +C3H8O2 +1 O u0 p2 c0 {2,S} {3,S} +2 *1 O u0 p2 c0 {1,S} {13,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,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 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {2,S} + +C3H7O2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 *3 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,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 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C3H7O2-2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {12,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} + +C3H8O2-2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 *2 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 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {2,S} + +C2H5S +multiplicity 2 +1 S u0 p2 c0 {3,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} + +C2H4S +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 *2 H u0 p0 c0 {3,S} + +C2H6S +1 S u0 p2 c0 {2,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} + +C2H3S +multiplicity 2 +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +C3H6S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {1,D} {2,S} {10,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} + +C3H5S +multiplicity 2 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} +4 C u0 p0 c0 {1,D} {3,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +C3H6S-2 +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {1,S} + +CH3S +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} + +C3H5S-2 +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {4,D} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {2,D} {7,S} {8,S} +5 H u0 p0 c0 {2,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 {1,S} + +CHS +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 *3 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +CH2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CHS_p1 +multiplicity 2 +1 S u0 p2 c0 {2,D} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} + +C2H6OS +1 S u0 p2 c0 {3,S} {9,S} +2 O u0 p2 c0 {3,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +5 *2 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} + +C2H5OS +multiplicity 2 +1 S u0 p2 c0 {4,S} {8,S} +2 O u0 p2 c0 {4,S} {9,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} + +CH2OS +1 *1 S u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHOS +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C7H12 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {18,S} {19,S} +4 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {5,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {7,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 {3,S} +19 H u0 p0 c0 {3,S} -C4H8O-5 -1 O u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +C7H11 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {2,S} {6,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,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 {7,S} -C4H8O-6 -1 O u0 p2 c0 {5,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -5 C u0 p0 c0 {1,D} {2,S} {4,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *2 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} +C5H9-5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} -C4H8O-7 -1 O u0 p2 c0 {5,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {1,D} {3,S} {13,S} +C5H7-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} 6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} + +C5H8-2 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 *2 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 {4,S} +12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} -C5H12 -1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} -2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} -6 *2 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} +C6H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 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 {1,S} 10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +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} -C5H10 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} -6 *2 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +C6H10 +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} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *2 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} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} -C3H5O +C5H7-3 multiplicity 2 -1 O u0 p2 c0 {4,D} -2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -3 *3 C u1 p0 c0 {2,S} {4,S} {8,S} -4 C u0 p0 c0 {1,D} {3,S} {9,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} -CH2OOH_p +C5H3 multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {6,S} -3 C u1 p0 c0 {1,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {2,S} - -C3H6O -1 O u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {7,S} +5 C u0 p0 c0 {3,T} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} -C4H7O2 -multiplicity 2 -1 O u0 p2 c0 {3,S} {5,S} -2 O u0 p2 c0 {4,S} {6,S} -3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -5 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -6 *3 C u1 p0 c0 {2,S} {5,S} {13,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} +C5H4 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,T} {8,S} +5 C u0 p0 c0 {3,T} {9,S} +6 H u0 p0 c0 {1,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} -C9H15-2 +C6H5-2 multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} -2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} -3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} -5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} -6 C u0 p0 c0 {4,S} {5,S} {18,S} {19,S} -7 C u0 p0 c0 {1,S} {9,S} {20,S} {21,S} -8 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} -9 *3 C u1 p0 c0 {7,S} {8,S} {24,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 {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 {8,S} -23 H u0 p0 c0 {8,S} -24 H u0 p0 c0 {9,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {10,S} +6 C u0 p0 c0 {4,T} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} -C6H12O2-3 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} -9 H u0 p0 c0 {4,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} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {3,T} {11,S} +6 C u0 p0 c0 {4,T} {12,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C7H12-2 +1 *1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {7,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {5,S} {18,S} {19,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} 10 H u0 p0 c0 {4,S} -11 *2 H u0 p0 c0 {3,S} -12 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 {5,S} -15 H u0 p0 c0 {6,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 {7,S} 19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C6H12O2-2 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 *1 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C7H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} +7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} 11 H u0 p0 c0 {3,S} 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {5,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {6,S} 16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} + +C7H12-3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {4,S} {16,S} {17,S} +7 C u0 p0 c0 {2,S} {5,S} {18,S} {19,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *2 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 {7,S} 19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} -C6H12O2-4 -1 O u0 p2 c0 {5,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,S} {9,S} {10,S} -5 *1 C u0 p0 c0 {1,S} {3,S} {13,S} {14,S} -6 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -7 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} -8 C u0 p0 c0 {1,S} {2,D} {7,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +C7H11-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +7 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 *2 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 {5,S} -15 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 {6,S} 18 H u0 p0 c0 {7,S} -19 H u0 p0 c0 {7,S} + +C8H14 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {8,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {7,S} {21,S} {22,S} +7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +8 C u0 p0 c0 {3,S} {5,S} {19,S} {20,S} +9 *2 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 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +C8H13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,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 {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 {6,S} +19 H u0 p0 c0 {6,S} 20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} -C3H6S -1 S u0 p2 c0 {4,D} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {1,D} {2,S} {10,S} -5 *2 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} +C9H16 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +4 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +7 C u0 p0 c0 {3,S} {4,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {6,S} {8,S} {24,S} {25,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 *2 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 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,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 {9,S} + +C9H15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +5 C u0 p0 c0 {1,S} {8,S} {20,S} {21,S} +6 C u0 p0 c0 {3,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +8 C u0 p0 c0 {5,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {2,S} {8,S} {24,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {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 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} C9H16-2 1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} @@ -4514,415 +4407,510 @@ C9H16-2 24 H u0 p0 c0 {6,S} 25 H u0 p0 c0 {6,S} -C4H10O-4 -1 O u0 p2 c0 {4,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 *1 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,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 *2 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 {5,S} -15 H u0 p0 c0 {1,S} +C9H15-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {6,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {5,S} {18,S} {19,S} +7 C u0 p0 c0 {1,S} {9,S} {20,S} {21,S} +8 C u0 p0 c0 {2,S} {9,S} {22,S} {23,S} +9 *3 C u1 p0 c0 {7,S} {8,S} {24,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 {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 {8,S} +23 H u0 p0 c0 {8,S} +24 H u0 p0 c0 {9,S} -C4H10O-5 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {3,S} {9,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {5,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 {1,S} +NH2_r12 +multiplicity 2 +1 *1 N u1 p1 c0 {2,S} {3,S} +2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H10O-6 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -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 {5,S} -15 H u0 p0 c0 {1,S} +NH_p1 +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 H u0 p0 c0 {1,S} -C4H10O-7 -1 O u0 p2 c0 {2,S} {15,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -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 {5,S} -15 H u0 p0 c0 {1,S} +CH2_p1 +multiplicity 3 +1 *1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} -C4H10O-2 -1 O u0 p2 c0 {4,S} {15,S} -2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} -3 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {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 {5,S} -15 H u0 p0 c0 {1,S} +HN +multiplicity 3 +1 *1 N u2 p1 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} -C4H10O-3 -1 O u0 p2 c0 {4,S} {15,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} -3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *2 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {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 {5,S} -15 H u0 p0 c0 {1,S} +H2N2 +1 *1 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} -H2 -1 *1 H u0 p0 c0 {2,S} +HN2 +multiplicity 2 +1 N u0 p1 c0 {2,D} {3,S} +2 *3 N u1 p1 c0 {1,D} +3 H u0 p0 c0 {1,S} + +N2H3_r12 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *1 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} + +H2NN(S)_p23 +1 *3 N u0 p0 c+1 {2,S} {3,S} {4,D} 2 *2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 N u0 p2 c-1 {1,D} -C4H10O-8 -1 O u0 p2 c0 {2,S} {15,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} -4 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 *2 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {1,S} +N2H3_r3 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -C6H6 -1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} -2 C u0 p0 c0 {1,B} {3,B} {9,S} -3 C u0 p0 c0 {2,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 H u0 p0 c0 {6,S} -8 *2 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} +CH3NO +1 *1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {1,S} + +CH2NO +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +CN +multiplicity 2 +1 N u0 p1 c0 {2,T} +2 *3 C u1 p0 c0 {1,T} + +CH3N +1 *1 N u0 p1 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} + +CH2N +multiplicity 2 +1 *3 N u1 p1 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH3N-2 +1 N u0 p1 c0 {2,D} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,S} {4,S} +3 *2 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -C6H5 +CH2N-2 multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *3 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,D} {3,S} +2 *3 C u1 p0 c0 {1,D} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} -C6H5_p1 +CH5N +1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH4N multiplicity 2 -1 C u0 p0 c0 {2,B} {3,B} {8,S} -2 C u0 p0 c0 {1,B} {4,B} {7,S} -3 C u0 p0 c0 {1,B} {5,B} {9,S} -4 C u0 p0 c0 {2,B} {6,B} {10,S} -5 C u0 p0 c0 {3,B} {6,B} {11,S} -6 *1 C u1 p0 c0 {4,B} {5,B} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} -CH3O_p +CH5N-2 +1 *1 N u0 p1 c0 {2,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} + +CH4N-2 multiplicity 2 -1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 *3 N u1 p1 c0 {2,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -CH3O_p1 +CNO multiplicity 2 -1 *1 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,D} +2 *3 N u1 p1 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} -CHO_p1 +C2H4N multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 H u0 p0 c0 {2,S} +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -CH3CHNH_2 -1 *1 N u0 p1 c0 {3,D} {8,S} -2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} +C2H3N +multiplicity 3 +1 N u0 p1 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 *3 C u2 p0 c0 {1,S} {6,S} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H5N +1 N u0 p1 c0 {2,S} {3,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} -8 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {3,S} -CH3CHNH_1 -1 N u0 p1 c0 {3,D} {8,S} -2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} -3 C u0 p0 c0 {1,D} {2,S} {7,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +C2H4N-2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} -CH3OOH_p -1 O u0 p2 c0 {2,S} {3,S} -2 O u0 p2 c0 {1,S} {7,S} -3 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {2,S} +H3NO +1 O u0 p2 c0 {2,S} {5,S} +2 *1 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} -C3H7-2 +H2NO multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} -3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {3,S} +2 *3 N u1 p1 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +H3NO-2 +1 *1 O u0 p2 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 *2 H u0 p0 c0 {1,S} + +H2NO-2 +multiplicity 2 +1 *3 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} + +CH4N2 +1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} +2 N u0 p1 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +CH3N2 +multiplicity 2 +1 N u0 p1 c0 {2,S} {3,D} +2 *3 N u1 p1 c0 {1,S} {6,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} + +C3H8O-2 +1 O u0 p2 c0 {2,S} {12,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 *2 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {1,S} -CNO +C3H7O-2 multiplicity 2 -1 O u0 p2 c0 {3,D} -2 *3 N u1 p1 c0 {3,D} -3 C u0 p0 c0 {1,D} {2,D} +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {2,S} {9,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} -NO +C3H8O-3 +1 O u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} + +C3H7O-3 multiplicity 2 -1 O u0 p2 c0 {2,D} -2 *3 N u1 p1 c0 {1,D} +1 O u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} -C5H8-2 -1 *1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {8,S} -3 C u0 p0 c0 {1,S} {5,D} {9,S} -4 C u0 p0 c0 {2,D} {10,S} {11,S} -5 C u0 p0 c0 {3,D} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 *2 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} +C5H12O +1 O u0 p2 c0 {4,S} {18,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 *2 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} +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 {6,S} +18 H u0 p0 c0 {1,S} -CH2CHO_p +C5H11O multiplicity 2 -1 O u0 p2 c0 {3,D} -2 C u1 p0 c0 {3,S} {4,S} {5,S} -3 C u0 p0 c0 {1,D} {2,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} - -C3H4-1 -1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} -2 C u0 p0 c0 {3,D} {6,S} {7,S} -3 C u0 p0 c0 {1,D} {2,D} -4 *2 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {3,S} {17,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {6,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} {4,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {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 {1,S} -C5H7-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {3,S} {7,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,S} {5,D} {8,S} -4 C u0 p0 c0 {2,D} {9,S} {10,S} -5 C u0 p0 c0 {3,D} {11,S} {12,S} +C3H8O-4 +1 O u0 p2 c0 {3,S} {12,S} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {4,S} 10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} - -C5H7-3 -multiplicity 2 -1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} -3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} -4 C u0 p0 c0 {3,S} {5,T} -5 C u0 p0 c0 {4,T} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {1,S} -CH2NO +C3H7O-4 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} - -C4H8S-2 -1 S u0 p2 c0 {2,S} {13,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} -3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 C u0 p0 c0 {2,S} {5,D} {10,S} -5 C u0 p0 c0 {4,D} {11,S} {12,S} -6 *2 H u0 p0 c0 {2,S} +1 O u0 p2 c0 {2,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {4,S} {7,S} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {10,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,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 {1,S} +11 H u0 p0 c0 {1,S} -C5H9O2-3 +CH3S-2 multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} -5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {3,S} {4,S} {15,S} -7 C u0 p0 c0 {1,S} {2,D} {16,S} +1 S u0 p2 c0 {2,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +C3H7S +multiplicity 2 +1 S u0 p2 c0 {4,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {1,S} + +C3H8S +1 S u0 p2 c0 {2,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,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 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {1,S} -C5H9O2-2 +C2H3S-2 multiplicity 2 -1 O u0 p2 c0 {4,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {6,S} {8,S} {9,S} -4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -5 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -6 *3 C u1 p0 c0 {3,S} {5,S} {15,S} -7 C u0 p0 c0 {1,S} {2,D} {16,S} +1 S u0 p2 c0 {3,D} +2 *3 C u1 p0 c0 {3,S} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} + +C2H4S-2 +1 S u0 p2 c0 {3,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} + +C4H7S +multiplicity 2 +1 S u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {5,S} +5 C u0 p0 c0 {1,D} {4,S} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} + +C4H8S +1 S u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {13,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} 8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} 11 H u0 p0 c0 {4,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 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {7,S} -CH3O-2 +C2H3S-3 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 *3 C u1 p0 c0 {1,S} {2,D} 4 H u0 p0 c0 {2,S} 5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} -CH4N2 -1 *1 N u0 p1 c0 {2,S} {4,S} {5,S} -2 N u0 p1 c0 {1,S} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} - -C3H3-2 -multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C2H4S-3 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 *2 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} -C3H3-2_p +C3H3S multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,T} -3 C u0 p0 c0 {2,T} {6,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} +1 S u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {4,D} {5,S} {7,S} +4 *3 C u1 p0 c0 {2,S} {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} -C2H6S -1 S u0 p2 c0 {2,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +C3H4S +1 S u0 p2 c0 {4,D} +2 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 C u0 p0 c0 {1,D} {2,S} {8,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {3,S} 7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} C4H7S-2 multiplicity 2 @@ -4939,515 +4927,515 @@ multiplicity 2 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {1,S} -O_rad -multiplicity 3 -1 *3 O u2 p2 c0 +C4H8S-2 +1 S u0 p2 c0 {2,S} {13,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,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 {1,S} -C3H3S +C2H3S2 multiplicity 2 -1 S u0 p2 c0 {2,D} -2 C u0 p0 c0 {1,D} {4,S} {6,S} -3 C u0 p0 c0 {4,D} {5,S} {7,S} -4 *3 C u1 p0 c0 {2,S} {3,D} +1 S u0 p2 c0 {3,S} {7,S} +2 S u0 p2 c0 {4,D} +3 *3 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {2,D} {3,S} {6,S} 5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} - -C2H6O -1 O u0 p2 c0 {2,S} {9,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -4 *2 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {1,S} - -HO2_r3 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 *3 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -HO2_r12 -multiplicity 2 -1 *1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -HO2_p23 -multiplicity 2 -1 *3 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 *2 H u0 p0 c0 {1,S} - -tC4H9 -multiplicity 2 -1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} - -HSSH_r12 -1 *1 S u0 p2 c0 {2,S} {3,S} -2 S u0 p2 c0 {1,S} {4,S} -3 *2 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} -C2H3S-4 -multiplicity 2 -1 *3 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {5,S} {6,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {3,S} +C2H4S2 +1 S u0 p2 c0 {3,S} {8,S} +2 S u0 p2 c0 {4,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {2,D} {3,S} {7,S} +5 *2 H u0 p0 c0 {3,S} 6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} -HO2 -multiplicity 2 -1 O u0 p2 c0 {2,S} {3,S} -2 O u1 p2 c0 {1,S} -3 H u0 p0 c0 {1,S} - -CHS2-2 +C3H5S2 multiplicity 2 -1 *3 S u1 p2 c0 {3,S} -2 S u0 p2 c0 {3,D} -3 C u0 p0 c0 {1,S} {2,D} {4,S} -4 H u0 p0 c0 {3,S} - -C5H10O2-2 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 *1 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {2,D} {17,S} -8 *2 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {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 {6,S} -17 H u0 p0 c0 {7,S} +1 S u0 p2 c0 {4,S} {10,S} +2 S u0 p2 c0 {5,D} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {5,S} +5 C u0 p0 c0 {2,D} {4,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {1,S} -C5H10O2-3 -1 O u0 p2 c0 {5,S} {7,S} -2 O u0 p2 c0 {7,D} -3 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} -5 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} -6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} -7 C u0 p0 c0 {1,S} {2,D} {17,S} +C3H6S2 +1 S u0 p2 c0 {3,S} {11,S} +2 S u0 p2 c0 {5,D} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +4 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {10,S} +6 *2 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 {4,S} -10 *2 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 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {7,S} - -C4H9 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} -4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} - -C4H8 -1 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {2,S} {4,D} -4 C u0 p0 c0 {3,D} {11,S} {12,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {1,S} -C4H3 +C3H3S-2 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *3 C u1 p0 c0 {1,D} {3,S} +1 S u0 p2 c0 {2,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {5,S} 3 C u0 p0 c0 {2,S} {4,T} 4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {4,S} -C4H3_p -multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,D} {3,S} +C3H4S-2 +1 S u0 p2 c0 {2,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {5,S} {6,S} 3 C u0 p0 c0 {2,S} {4,T} -4 C u0 p0 c0 {3,T} {7,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {4,S} - -C4H5 -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,D} {5,S} -2 C u0 p0 c0 {1,S} {4,D} {6,S} -3 C u0 p0 c0 {1,D} {7,S} {8,S} -4 *3 C u1 p0 c0 {2,D} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {4,S} - -C4H4 -1 *1 C u0 p0 c0 {2,D} {3,S} {5,S} -2 C u0 p0 c0 {1,D} {6,S} {7,S} -3 C u0 p0 c0 {1,S} {4,T} 4 C u0 p0 c0 {3,T} {8,S} -5 *2 H u0 p0 c0 {1,S} +5 *2 H u0 p0 c0 {2,S} 6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {4,S} -C4H7 +C4H5S +multiplicity 2 +1 S u0 p2 c0 {3,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {10,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} + +C4H6S +1 S u0 p2 c0 {2,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,T} +5 C u0 p0 c0 {4,T} {11,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} + +C7H7S multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {4,D} -3 *3 C u1 p0 c0 {2,S} {10,S} {11,S} -4 C u0 p0 c0 {2,D} {8,S} {9,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {3,S} +1 S u0 p2 c0 {8,S} {15,S} +2 C u0 p0 c0 {3,B} {4,B} {8,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} 11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {1,S} -C4H6 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} -2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} -3 C u0 p0 c0 {1,S} {4,T} -4 C u0 p0 c0 {3,T} {10,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {4,S} +C7H8S +1 S u0 p2 c0 {2,S} {16,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {5,B} {8,B} {14,S} +8 C u0 p0 c0 {6,B} {7,B} {15,S} +9 *2 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 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {1,S} -C7H11-2 +C8H9S multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} -4 C u0 p0 c0 {1,S} {7,S} {17,S} {18,S} -5 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} -6 C u0 p0 c0 {3,S} {7,S} {15,S} {16,S} -7 *3 C u1 p0 c0 {4,S} {5,S} {6,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} +1 S u0 p2 c0 {4,S} {18,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,S} {5,B} {6,B} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {3,B} {8,B} {13,S} +6 C u0 p0 c0 {3,B} {7,B} {16,S} +7 C u0 p0 c0 {6,B} {9,B} {14,S} +8 C u0 p0 c0 {5,B} {9,B} {15,S} +9 C u0 p0 c0 {7,B} {8,B} {17,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 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {1,S} + +C8H10S +1 S u0 p2 c0 {2,S} {19,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,B} {6,B} +5 C u0 p0 c0 {4,B} {7,B} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {15,S} +7 C u0 p0 c0 {5,B} {9,B} {16,S} +8 C u0 p0 c0 {6,B} {9,B} {17,S} +9 C u0 p0 c0 {7,B} {8,B} {18,S} +10 *2 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} +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 {4,S} -18 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {1,S} -C7H11-3 +CHS2 multiplicity 2 -1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} -2 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} -3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} -5 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} -6 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} -7 *3 C u1 p0 c0 {1,S} {2,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 {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 {7,S} +1 S u0 p2 c0 {3,S} {4,S} +2 S u0 p2 c0 {3,D} +3 *3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} -C7H7-4 +CH2S2 +1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 *1 C u0 p0 c0 {1,S} {2,D} {4,S} +4 *2 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {1,S} + +C3H3S-3 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 C u0 p0 c0 {2,B} {5,B} {11,S} -4 C u0 p0 c0 {2,B} {6,B} {12,S} -5 C u0 p0 c0 {3,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -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 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 C u1 p0 c0 {1,D} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} -C6H11O2-2 +C3H4S-3 +1 S u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *1 C u0 p0 c0 {1,D} {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 *2 H u0 p0 c0 {4,S} + +C3HS multiplicity 2 -1 O u0 p2 c0 {4,S} {8,S} -2 O u0 p2 c0 {8,D} -3 C u0 p0 c0 {4,S} {7,S} {9,S} {10,S} -4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -5 C u0 p0 c0 {7,S} {16,S} {17,S} {18,S} -6 C u0 p0 c0 {8,S} {13,S} {14,S} {15,S} -7 *3 C u1 p0 c0 {3,S} {5,S} {19,S} -8 C u0 p0 c0 {1,S} {2,D} {6,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 {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 {5,S} -19 H u0 p0 c0 {7,S} +1 S u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,T} +3 *3 C u1 p0 c0 {1,D} {2,S} +4 C u0 p0 c0 {2,T} {5,S} +5 H u0 p0 c0 {4,S} -C7H7-2 +C3H2S +1 S u0 p2 c0 {2,D} +2 *1 C u0 p0 c0 {1,D} {3,S} {5,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {6,S} +5 *2 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} + +C2H4S-4 +1 *1 S u0 p2 c0 {2,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 *2 H u0 p0 c0 {1,S} + +C2H3S-4 multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {7,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {5,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {2,B} {6,B} -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 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *3 S u1 p2 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} + +CH2S2-2 +1 *1 S u0 p2 c0 {3,S} {5,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} +5 *2 H u0 p0 c0 {1,S} + +CHS2-2 +multiplicity 2 +1 *3 S u1 p2 c0 {3,S} +2 S u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,S} {2,D} {4,S} +4 H u0 p0 c0 {3,S} + +C2H2S +1 *1 S u0 p2 c0 {2,S} {4,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {5,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} -C7H7-3 +C2HS multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {2,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *3 C u1 p0 c0 {5,B} {6,B} -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 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +1 *3 S u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,T} {4,S} +3 C u0 p0 c0 {1,S} {2,T} +4 H u0 p0 c0 {2,S} -C7H7-3_p -multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,B} {5,B} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {6,B} {12,S} -5 C u0 p0 c0 {2,B} {7,B} {13,S} -6 C u0 p0 c0 {4,B} {7,B} {14,S} -7 *1 C u1 p0 c0 {5,B} {6,B} -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 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {6,S} +C6H6S +1 *1 S u0 p2 c0 {2,S} {13,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +13 *2 H u0 p0 c0 {1,S} -C9H8 -1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +C6H5S +multiplicity 2 +1 *3 S u1 p2 c0 {2,S} 2 C u0 p0 c0 {1,S} {3,B} {4,B} -3 *1 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 C u0 p0 c0 {1,S} {9,T} -9 C u0 p0 c0 {8,T} {17,S} -10 H u0 p0 c0 {1,S} -11 H u0 p0 c0 {1,S} -12 *2 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 {4,S} -17 H u0 p0 c0 {9,S} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {11,S} +5 C u0 p0 c0 {3,B} {7,B} {9,S} +6 C u0 p0 c0 {4,B} {7,B} {10,S} +7 C u0 p0 c0 {5,B} {6,B} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} -C5H11O +C4H7O-7 multiplicity 2 -1 O u0 p2 c0 {3,S} {17,S} -2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} -3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} -4 C u0 p0 c0 {6,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} {4,S} {5,S} +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 H u0 p0 c0 {2,S} 7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} 9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H8O-7 +1 O u0 p2 c0 {5,D} +2 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +5 C u0 p0 c0 {1,D} {3,S} {13,S} +6 H u0 p0 c0 {2,S} +7 *2 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 {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 {1,S} +13 H u0 p0 c0 {5,S} -CH3S_p +NO3 multiplicity 2 -1 S u1 p2 c0 {2,S} -2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} -3 H u0 p0 c0 {2,S} -4 H u0 p0 c0 {2,S} -5 H u0 p0 c0 {2,S} +1 *3 O u1 p2 c0 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} + +C3H3-2_p +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +HNO3_p +1 *3 O u0 p2 c0 {2,S} {5,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,D} +3 O u0 p3 c-1 {2,S} +4 O u0 p2 c0 {2,D} +5 *1 H u0 p0 c0 {1,S} HNO2 1 *1 N u0 p0 c+1 {2,S} {3,D} {4,S} 2 *2 H u0 p0 c0 {1,S} -3 O u0 p2 c0 {1,D} -4 O u0 p3 c-1 {1,S} +3 O u0 p2 c0 {1,D} +4 O u0 p3 c-1 {1,S} -NO3 +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} + +H2NN(T)_r3 +multiplicity 3 +1 N u0 p1 c0 {2,S} {3,S} {4,S} +2 *3 N u2 p1 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +N2H3_p23 multiplicity 2 -1 *3 O u1 p2 c0 {2,S} -2 N u0 p0 c+1 {1,S} {3,S} {4,D} -3 O u0 p3 c-1 {2,S} -4 O u0 p2 c0 {2,D} +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u1 p1 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} -HNO3_p -1 *3 O u0 p2 c0 {2,S} {5,S} -2 N u0 p0 c+1 {1,S} {3,S} {4,D} -3 O u0 p3 c-1 {2,S} -4 O u0 p2 c0 {2,D} -5 *1 H u0 p0 c0 {1,S} +N2H4_p23 +1 *3 N u0 p1 c0 {2,S} {3,S} {4,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +N2H2(T)_r3 +multiplicity 3 +1 *3 N u1 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 N u1 p1 c0 {1,S} {4,S} +4 H u0 p0 c0 {3,S} + +N2H3_r12b +multiplicity 2 +1 *1 N u1 p0 c+1 {2,S} {3,S} {4,S} +2 N u0 p2 c-1 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +N2H2(T)_p1 +multiplicity 3 +1 *1 N u2 p0 c+1 {2,S} {3,S} +2 N u0 p2 c-1 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} DMS -1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 S u0 p2 c0 {1,S} {3,S} +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 S u0 p2 c0 {1,S} {3,S} 3 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} 7 *2 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {3,S} -9 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} DMSrad multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 S u0 p2 c0 {1,S} {3,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 S u0 p2 c0 {1,S} {3,S} 3 *1 C u1 p0 c0 {2,S} {4,S} {5,S} -4 H u0 p0 c0 {3,S} -5 H u0 p0 c0 {3,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} DMSO -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 S u0 p1 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 S u0 p1 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} 4 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} 8 *2 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} - -DMSO2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 S u0 p0 c0 {1,S} {3,D} {4,D} {5,S} -3 O u0 p2 c0 {2,D} -4 O u0 p2 c0 {2,D} -5 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *2 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} -11 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} DMSOrad multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 S u0 p1 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 S u0 p1 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} 4 *1 C u1 p0 c0 {2,S} {5,S} {6,S} -5 H u0 p0 c0 {4,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} + +DMSO2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 S u0 p0 c0 {1,S} {3,D} {4,D} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} +5 *1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *2 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} DMSO2rad multiplicity 2 -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 S u0 p0 c0 {1,S} {3,D} {4,D} {5,S} -3 O u0 p2 c0 {2,D} -4 O u0 p2 c0 {2,D} +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 S u0 p0 c0 {1,S} {3,D} {4,D} {5,S} +3 O u0 p2 c0 {2,D} +4 O u0 p2 c0 {2,D} 5 *1 C u1 p0 c0 {2,S} {6,S} {7,S} -6 H u0 p0 c0 {5,S} -7 H u0 p0 c0 {5,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {1,S} - -I_r3 -multiplicity 2 -1 *3 I u1 p3 c0 - -I_p1 -multiplicity 2 -1 *1 I u1 p3 c0 - -HI_r12 -1 *1 I u0 p3 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} - -HI_p23 -1 *3 I u0 p3 c0 {2,S} -2 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {5,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} + +I_r3 +multiplicity 2 +1 *3 I u1 p3 c0 + +HI_p23 +1 *3 I u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +HI_r12 +1 *1 I u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +I_p1 +multiplicity 2 +1 *1 I u1 p3 c0 O_rad_p multiplicity 3 diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index bdb972e357..2fd8a183c8 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2,8 +2,8 @@ # encoding: utf-8 name = "H_Abstraction/training" -shortDesc = u"Reaction kinetics used to generate rate rules" -longDesc = u""" +shortDesc = "Reaction kinetics used to generate rate rules" +longDesc = """ Put kinetic parameters for specific reactions in this file to use as a training set for generating rate rules to populate this kinetics family. """ @@ -11,18 +11,11 @@ index = 0, label = "H2O2 + C4H9O <=> HO2 + C4H10O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.76, 'cm^3/(mol*s)'), - n = 3.16, - Ea = (0.75, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(0.75,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -46,18 +39,11 @@ index = 1, label = "H2O2 + C4H9O-2 <=> HO2 + C4H10O-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.35, 'cm^3/(mol*s)'), - n = 3.42, - Ea = (1.43, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(1.43,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -81,18 +67,11 @@ index = 2, label = "H2O2 + C4H9O-3 <=> HO2 + C4H10O-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.629, 'cm^3/(mol*s)'), - n = 3.52, - Ea = (1.61, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(1.61,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -116,18 +95,11 @@ index = 3, label = "H2O2 + C4H9O-4 <=> HO2 + C4H10O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.97, 'cm^3/(mol*s)'), - n = 3.39, - Ea = (1.4, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(1.4,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -151,18 +123,11 @@ index = 4, label = "H2O2 + C4H9O-5 <=> HO2 + C4H10O-5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (11.5, 'cm^3/(mol*s)'), - n = 2.94, - Ea = (0.46, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(0.46,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -178,18 +143,11 @@ index = 5, label = "H2O2 + C4H9O-6 <=> HO2 + C4H10O-6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.75, 'cm^3/(mol*s)'), - n = 2.91, - Ea = (-0.41, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-0.41,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -205,18 +163,11 @@ index = 6, label = "H2O2 + C4H9O-7 <=> HO2 + C4H10O-7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (34.6, 'cm^3/(mol*s)'), - n = 3.05, - Ea = (1.02, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(1.02,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -232,18 +183,11 @@ index = 7, label = "H2O2 + C4H9O-8 <=> HO2 + C4H10O-8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.611, 'cm^3/(mol*s)'), - n = 3.53, - Ea = (1.52, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(1.52,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -259,18 +203,11 @@ index = 8, label = "H2O2 + C4H9O-9 <=> HO2 + C4H10O-9", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.42, 'cm^3/(mol*s)'), - n = 3.53, - Ea = (1.56, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(1.56,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -286,18 +223,11 @@ index = 9, label = "CH2O + C4H7 <=> HCO_r3 + C4H8", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0613, 'cm^3/(mol*s)'), - n = 3.95, - Ea = (12.22, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0613,'cm^3/(mol*s)'), n=3.95, Ea=(12.22,'kcal/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -322,18 +252,11 @@ index = 10, label = "C3H8 + C4H9O-10 <=> C3H7 + C4H10O-10", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.822e-06, 'cm^3/(mol*s)'), - n = 5.11, - Ea = (5.69, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(5.69,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) @@ -350,18 +273,11 @@ index = 11, label = "C4H10O-11 + C3H7 <=> C4H9O-11 + C3H8", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.12e-06, 'cm^3/(mol*s)'), - n = 5.06, - Ea = (4.89, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(4.89,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -378,18 +294,11 @@ index = 12, label = "C4H8 + C4H9O-12 <=> C4H7 + C4H10O-12", degeneracy = 6.0, - kinetics = Arrhenius( - A = (5.034e-05, 'cm^3/(mol*s)'), - n = 4.89, - Ea = (4.32, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(4.32,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -406,18 +315,11 @@ index = 13, label = "C4H8 + C4H9O-10 <=> C4H7 + C4H10O-10", degeneracy = 6.0, - kinetics = Arrhenius( - A = (8.64e-05, 'cm^3/(mol*s)'), - n = 4.52, - Ea = (1.46, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(1.46,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -434,18 +336,11 @@ index = 14, label = "C4H8 + C4H9O-11 <=> C4H7 + C4H10O-11", degeneracy = 6.0, - kinetics = Arrhenius( - A = (2.946e-05, 'cm^3/(mol*s)'), - n = 5.07, - Ea = (3.66, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(3.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -462,18 +357,11 @@ index = 15, label = "C4H8 + C4H9O-13 <=> C4H7 + C4H10O-13", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.498, 'cm^3/(mol*s)'), - n = 3.74, - Ea = (1.45, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(1.45,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -490,18 +378,11 @@ index = 16, label = "C3H6 + C4H9O-12 <=> C3H5 + C4H10O-12", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0001008, 'cm^3/(mol*s)'), - n = 4.75, - Ea = (4.13, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(4.13,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -522,18 +403,11 @@ index = 17, label = "C3H6 + C4H9O-10 <=> C3H5 + C4H10O-10", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.92e-06, 'cm^3/(mol*s)'), - n = 4.98, - Ea = (3.18, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(3.18,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -554,18 +428,11 @@ index = 18, label = "C3H6 + C4H9O-11 <=> C3H5 + C4H10O-11", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.33e-06, 'cm^3/(mol*s)'), - n = 4.97, - Ea = (3.64, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(3.64,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -582,18 +449,11 @@ index = 19, label = "C3H6 + C4H9O-13 <=> C3H5 + C4H10O-13", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.357, 'cm^3/(mol*s)'), - n = 3.9, - Ea = (1.81, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(1.81,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -610,18 +470,11 @@ index = 20, label = "C2H6 + C4H9O-12 <=> C2H5 + C4H10O-12", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.926e-05, 'cm^3/(mol*s)'), - n = 5.28, - Ea = (7.78, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(7.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) @@ -642,18 +495,11 @@ index = 21, label = "C4H10O-10 + C2H5 <=> C4H9O-10 + C2H6", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.41e-05, 'cm^3/(mol*s)'), - n = 4.83, - Ea = (4.37, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(4.37,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -674,18 +520,11 @@ index = 22, label = "C4H10O-11 + C2H5 <=> C4H9O-11 + C2H6", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.5e-06, 'cm^3/(mol*s)'), - n = 5.01, - Ea = (5.01, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(5.01,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -702,18 +541,11 @@ index = 23, label = "C2H6 + C4H9O-13 <=> C2H5 + C4H10O-13", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.03042, 'cm^3/(mol*s)'), - n = 4.52, - Ea = (2.34, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(2.34,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) @@ -730,18 +562,11 @@ index = 24, label = "C4H10O-10 + C2H3 <=> C4H9O-10 + C2H4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.49, 'cm^3/(mol*s)'), - n = 3.33, - Ea = (0.63, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(0.63,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -762,18 +587,11 @@ index = 25, label = "C4H10O-12 + C3H5-2 <=> C4H9O-12 + C3H6-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.0001866, 'cm^3/(mol*s)'), - n = 4.87, - Ea = (3.5, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0001866,'cm^3/(mol*s)'), n=4.87, Ea=(3.5,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -790,18 +608,11 @@ index = 26, label = "C4H10O-11 + C3H5-2 <=> C4H9O-11 + C3H6-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0256, 'cm^3/(mol*s)'), - n = 4.09, - Ea = (1.31, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(1.31,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -818,18 +629,11 @@ index = 27, label = "C3H6O + C4H9O-12 <=> C3H5O + C4H10O-12", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000312, 'cm^3/(mol*s)'), - n = 4.31, - Ea = (3.39, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(3.39,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) @@ -846,18 +650,11 @@ index = 28, label = "C4H10O-10 + C3H5O <=> C4H9O-10 + C3H6O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000485, 'cm^3/(mol*s)'), - n = 4.37, - Ea = (9.66, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(9.66,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -874,18 +671,11 @@ index = 29, label = "C4H10O-11 + C3H5O <=> C4H9O-11 + C3H6O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00368, 'cm^3/(mol*s)'), - n = 4.02, - Ea = (7.92, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(7.92,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -902,18 +692,11 @@ index = 30, label = "C4H8O + H <=> C4H7O + H2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.08e+07, 'cm^3/(mol*s)'), - n = 1.84, - Ea = (3.03, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(3.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -930,18 +713,11 @@ index = 31, label = "C4H8 + C3H5O-2 <=> C4H7 + C3H6O-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.512e-07, 'cm^3/(mol*s)'), - n = 5.77, - Ea = (12.04, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(12.04,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -958,18 +734,11 @@ index = 32, label = "C4H8-2 + HO2_r3 <=> C4H7-2 + H2O2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00346998, 'cm^3/(mol*s)'), - n = 4.65, - Ea = (9.78, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00346998,'cm^3/(mol*s)'), n=4.65, Ea=(9.78,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" SSM CBS-QB3 calculations w/RRHO. InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) @@ -986,18 +755,11 @@ index = 33, label = "H2O2 + C4H7-3 <=> HO2 + C4H8-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.875, 'cm^3/(mol*s)'), - n = 3.59, - Ea = (-4.03, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-4.03,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" SSM CBS-QB3 calculations w/RRHO. 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. @@ -1016,18 +778,11 @@ index = 34, label = "C4H8-4 + HO2_r3 <=> C4H7-4 + H2O2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000508, 'cm^3/(mol*s)'), - n = 4.59, - Ea = (7.16, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000508,'cm^3/(mol*s)'), n=4.59, Ea=(7.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" SSM CBS-QB3 calculations w/RRHO. 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. @@ -1046,18 +801,11 @@ 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'), - ), + 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""", + shortDesc = """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. @@ -1076,18 +824,11 @@ index = 36, label = "H2O2 + C4H7O-2 <=> HO2 + C4H8O-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, - Ea = (10.89, 'kcal/mol', '+|-', 2), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(10.89,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", 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 @@ -1111,18 +852,11 @@ index = 37, label = "H2O2 + CH3O2 <=> HO2 + CH4O2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.184, 'cm^3/(mol*s)', '*|/', 3), - n = 3.96, - Ea = (6.63, 'kcal/mol', '+|-', 2), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.184,'cm^3/(mol*s)','*|/',3), n=3.96, Ea=(6.63,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", longDesc = -u""" +""" Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -1146,18 +880,11 @@ index = 38, label = "C4H8-4 + CH3O2 <=> C4H7-4 + CH4O2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01482, 'cm^3/(mol*s)', '*|/', 3), - n = 4.313, - Ea = (8.016, 'kcal/mol', '+|-', 2), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(8.016,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", + shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -1190,18 +917,11 @@ index = 39, label = "H2O2 + C3H5 <=> HO2 + C3H6", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0351, 'cm^3/(mol*s)', '*|/', 3), - n = 4.22, - Ea = (9.86, 'kcal/mol', '+|-', 2), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0351,'cm^3/(mol*s)','*|/',3), n=4.22, Ea=(9.86,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + shortDesc = """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 @@ -1225,18 +945,11 @@ index = 40, label = "C4H8O-3 + HO2_r3 <=> C4H7O-3 + H2O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), - n = 4.25, - Ea = (0.81, 'kcal/mol', '+|-', 2), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(0.81,'kcal/mol','+|-',2), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", + shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", 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 @@ -1253,18 +966,11 @@ index = 41, label = "C4H10O-10 + C3H7 <=> C4H9O-10 + C3H8", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.35e-06, 'cm^3/(mol*s)'), - n = 4.84, - Ea = (4.27, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(4.27,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -1285,18 +991,11 @@ index = 42, label = "C3H6O-3 + OH <=> C3H5O-3 + H2O", degeneracy = 6.0, - kinetics = Arrhenius( - A = (132.6, 'cm^3/(mol*s)'), - n = 3.29, - Ea = (-1, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(132.6,'cm^3/(mol*s)'), n=3.29, Ea=(-1,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)C + OH --> CJC(=O)C + H2O G3 PES calculations using Variflex including tunneling corrections. @@ -1315,18 +1014,11 @@ index = 43, label = "C4H8O-4 + OH <=> C4H7O-4 + H2O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (399, 'cm^3/(mol*s)'), - n = 3.08, - Ea = (-0.9433, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(399,'cm^3/(mol*s)'), n=3.08, Ea=(-0.9433,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)CC + OH --> CJC(=O)CC + H2O G3 PES calculations using Variflex including tunneling corrections. @@ -1345,18 +1037,11 @@ index = 44, label = "C4H8O-5 + OH <=> C4H7O-5 + H2O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (236, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (-3.048, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(236,'cm^3/(mol*s)'), n=3.15, Ea=(-3.048,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)CC + OH --> CC(=)CJC + H2O G3 PES calculations using Variflex including tunneling corrections. @@ -1375,18 +1060,11 @@ index = 45, label = "C4H8O-6 + OH <=> C4H7O-6 + H2O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.35, 'cm^3/(mol*s)'), - n = 3.81, - Ea = (-2.897, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.81, Ea=(-2.897,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)CC + OH --> CC(=O)CCJ + H2O G3 PES calculations using Variflex including tunneling corrections. @@ -1405,18 +1083,11 @@ index = 46, label = "C5H10O + OH <=> C5H9O + H2O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2568, 'cm^3/(mol*s)'), - n = 2.9, - Ea = (-1.0505, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2568,'cm^3/(mol*s)'), n=2.9, Ea=(-1.0505,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)C(C)C + OH --> CJC(=O)C(C)C G3 PES calculations using Variflex including tunneling corrections. @@ -1435,18 +1106,11 @@ index = 47, label = "C5H10O-2 + OH <=> C5H9O-2 + H2O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4920, 'cm^3/(mol*s)'), - n = 2.7, - Ea = (-4.033, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4920,'cm^3/(mol*s)'), n=2.7, Ea=(-4.033,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)C(C)C + OH --> CC(=O)CJ(C)C G3 PES calculations using Variflex including tunneling corrections. @@ -1465,18 +1129,11 @@ index = 48, label = "C5H10O-3 + OH <=> C5H9O-3 + H2O", degeneracy = 6.0, - kinetics = Arrhenius( - A = (15.54, 'cm^3/(mol*s)'), - n = 3.54, - Ea = (-2.907, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(15.54,'cm^3/(mol*s)'), n=3.54, Ea=(-2.907,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""John Simmie, G3 calculations. Rate constant per H atom.""", + shortDesc = """John Simmie, G3 calculations. Rate constant per H atom.""", longDesc = -u""" +""" CC(=O)C(C)C + OH --> CC(=O)C(C)CJ + H2O G3 PES calculations using Variflex including tunneling corrections. @@ -1495,18 +1152,11 @@ index = 49, label = "C4H10O-4 + OH <=> H2O + C4H9O-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3610, 'cm^3/(mol*s)'), - n = 2.89, - Ea = (-2291, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3610,'cm^3/(mol*s)'), n=2.89, Ea=(-2291,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Zador CCSD(T) calc""", + shortDesc = """Zador CCSD(T) calc""", 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] """, @@ -1516,18 +1166,11 @@ index = 50, label = "CH4b + SH <=> CH3_p1 + H2S", degeneracy = 4.0, - kinetics = Arrhenius( - A = (469, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (66.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(469,'cm^3/(mol*s)'), n=3.02, Ea=(66.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1537,18 +1180,11 @@ index = 51, label = "C2H6 + SH <=> C2H5b + H2S", degeneracy = 6.0, - kinetics = Arrhenius( - A = (263, 'cm^3/(mol*s)'), - n = 3.41, - Ea = (42.2, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(263,'cm^3/(mol*s)'), n=3.41, Ea=(42.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1558,18 +1194,11 @@ index = 52, label = "C3H8b + SH <=> CH2CH2CH3 + H2S", degeneracy = 6.0, - kinetics = Arrhenius( - A = (512, 'cm^3/(mol*s)'), - n = 3.39, - Ea = (43.2, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(512,'cm^3/(mol*s)'), n=3.39, Ea=(43.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1579,18 +1208,11 @@ index = 53, label = "C3H8 + SH <=> CH3CHCH3 + H2S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.16e+06, 'cm^3/(mol*s)'), - n = 1.79, - Ea = (34.6, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.16e+06,'cm^3/(mol*s)'), n=1.79, Ea=(34.6,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1600,18 +1222,11 @@ index = 54, label = "C4H10b + SH <=> CH3CHCH2CH3 + H2S", degeneracy = 4.0, - kinetics = Arrhenius( - A = (19400, 'cm^3/(mol*s)'), - n = 2.53, - Ea = (31.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(19400,'cm^3/(mol*s)'), n=2.53, Ea=(31.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1621,18 +1236,11 @@ index = 55, label = "C2H4 + SH <=> CHCH2 + H2S", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.178, 'cm^3/(mol*s)'), - n = 3.31, - Ea = (81.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.178,'cm^3/(mol*s)'), n=3.31, Ea=(81.3,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1642,18 +1250,11 @@ index = 56, label = "C3H6 + SH <=> CH2CHCH2 + H2S", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.2, 'cm^3/(mol*s)'), - n = 3.79, - Ea = (9.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2,'cm^3/(mol*s)'), n=3.79, Ea=(9.9,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1663,18 +1264,11 @@ index = 57, label = "C4H8-4 + SH <=> CH2CHCHCH3 + H2S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (13.2, 'cm^3/(mol*s)'), - n = 3.4, - Ea = (0.4, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(13.2,'cm^3/(mol*s)'), n=3.4, Ea=(0.4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1684,18 +1278,11 @@ 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'), - ), + 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""", + shortDesc = """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 """, @@ -1705,18 +1292,11 @@ index = 59, label = "C3H4-1 + SH <=> CH2CCH + H2S", degeneracy = 4.0, - kinetics = Arrhenius( - A = (151, 'cm^3/(mol*s)'), - n = 3.37, - Ea = (30.2, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(151,'cm^3/(mol*s)'), n=3.37, Ea=(30.2,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1726,18 +1306,11 @@ index = 60, label = "C4H6 + SH <=> CHCCHCH3 + H2S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (66.2, 'cm^3/(mol*s)'), - n = 3.32, - Ea = (8.01, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(66.2,'cm^3/(mol*s)'), n=3.32, Ea=(8.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Glarborg CBS-QB3 calc""", + shortDesc = """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 """, @@ -1747,18 +1320,11 @@ index = 61, label = "O_rad + HNCN <=> OH_p23 + NCN", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.48e+22, 'cm^3/(mol*s)'), - n = -3.37, - Ea = (5429, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(1.48e+22,'cm^3/(mol*s)'), n=-3.37, Ea=(5429,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 The paper reports on four pathways to get to the same products, but only one is considered hydrogen abstraction. @@ -1769,18 +1335,11 @@ index = 62, label = "O2 + HNCN <=> HO2 + NCN", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.61e+08, 'cm^3/(mol*s)'), - n = 1.25, - Ea = (24443, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(1.61e+08,'cm^3/(mol*s)'), n=1.25, Ea=(24443,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 The paper reports on two pathways to get to the same products, but only one is considered hydrogen abstraction. @@ -1791,11 +1350,11 @@ index = 63, label = "N + H2 <=> NH_p23 + H_p", degeneracy = 2.0, - kinetics = Arrhenius(A=(1.6e+14, 'cm^3/(mol*s)'), n=0, Ea=(25138, 'cal/mol'), T0=(1, 'K')), + 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""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", longDesc = -u""" +""" D.F. Davidson, R.K. Hanson, Int. J. Chem. Kin., 1990, 22(8), 843-861, doi: 10.1002/kin.550220805 """, ) @@ -1804,18 +1363,11 @@ index = 64, label = "N2H4_r12 + NO <=> N2H3_p1 + HNO_p", degeneracy = 4.0, - kinetics = Arrhenius( - A = (64.4, 'cm^3/(mol*s)'), - n = 3.16, - Ea = (30488, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(64.4,'cm^3/(mol*s)'), n=3.16, Ea=(30488,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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, and the moment of inertia and harmonic vibrational frequencies were obtained by the CCSD/6-31G(d,p) level @@ -1826,18 +1378,11 @@ index = 65, label = "HNCN + OH <=> H2O_p + NCN", degeneracy = 1.0, - kinetics = Arrhenius( - A = (104000, 'cm^3/(mol*s)'), - n = 2.48, - Ea = (-1886, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(104000,'cm^3/(mol*s)'), n=2.48, Ea=(-1886,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -1847,18 +1392,11 @@ index = 66, label = "NH3_r + NO <=> NH2_p1 + HNO_p", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.04e+07, 'cm^3/(mol*s)'), - n = 1.73, - Ea = (56544, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (5000, 'K'), - ), + kinetics = Arrhenius(A=(1.04e+07,'cm^3/(mol*s)'), n=1.73, Ea=(56544,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 calculations done at the UMP2/6-311G-(d,p)//UMP2/6-311G(d,p) level of theory @@ -1869,12 +1407,11 @@ index = 67, label = "NH2_r3 + H2 <=> NH3_p23 + H_p", degeneracy = 2.0, - kinetics = Arrhenius(A=(2.03e+04, 'cm^3/(mol*s)'), n=2.58163, Ea=(6538, 'cal/mol'), T0=(1, 'K'), - Tmin=(300, 'K'), Tmax=(2500, 'K')), + kinetics = Arrhenius(A=(20300,'cm^3/(mol*s)'), n=2.58163, Ea=(6538,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 1, - shortDesc = u"""HEAT""", - longDesc = -u""" + shortDesc = """HEAT""", + longDesc = +""" T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 calculations done at the HEAT-456QP level of theory """, @@ -1884,18 +1421,11 @@ index = 68, label = "NH2_r3 + CH4b <=> NH3_p23 + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (13600, 'cm^3/(mol*s)'), - n = 2.87, - Ea = (10691, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (5000, 'K'), - ), + kinetics = Arrhenius(A=(13600,'cm^3/(mol*s)'), n=2.87, Ea=(10691,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 calculations done at the G2M//B3LYP/6-311G(d,p) level of theory @@ -1906,18 +1436,11 @@ index = 69, label = "NH2_r3 + H2O <=> NH3_p23 + OH_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.62e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (16846, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (5000, 'K'), - ), + kinetics = Arrhenius(A=(2.62e+13,'cm^3/(mol*s)'), n=0, Ea=(16846,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 calculations done at the G2M//B3LYP/6-311G(d,p) level of theory @@ -1930,18 +1453,11 @@ index = 70, label = "H2S_r + H <=> SH_p1 + H2_p", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.5e+07, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (904, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (190, 'K'), - Tmax = (2237, 'K'), - ), + kinetics = Arrhenius(A=(3.5e+07,'cm^3/(mol*s)'), n=1.94, Ea=(904,'cal/mol'), T0=(1,'K'), Tmin=(190,'K'), Tmax=(2237,'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 (also available from D. Woiki, P. Roth, Israel Journal of Chemistry, 1996, 36(3), 279-283, doi: 10.1002/ijch.199600039) @@ -1952,18 +1468,11 @@ index = 71, label = "H2S_r + S_rad <=> SH_p1 + SH", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.7e+06, 'cm^3/(mol*s)'), - n = 2.297, - Ea = (9010, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(3.7e+06,'cm^3/(mol*s)'), n=2.297, Ea=(9010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 """, @@ -1973,18 +1482,11 @@ 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'), - ), + 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""", + shortDesc = """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 """, @@ -1994,18 +1496,11 @@ index = 73, label = "CH4b + S_rad <=> SH + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.04e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (19910, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (830, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.04e+14,'cm^3/(mol*s)'), n=0, Ea=(19910,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", longDesc = -u""" +""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube T > 830 K @@ -2016,18 +1511,11 @@ index = 74, label = "C2H6 + S_rad <=> SH + C2H5b", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.23e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (14750, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (830, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.23e+14,'cm^3/(mol*s)'), n=0, Ea=(14750,'cal/mol'), T0=(1,'K'), Tmin=(830,'K'), Tmax=(2500,'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", longDesc = -u""" +""" K. Tsuchiya, K. Yamashita, A. Miyoshi, H. Matsui, J. Phys. Chem., 1996, 100(43), 17202-17206, doi: 10.1021/jp961252i Shock Tube T > 830 K @@ -2038,18 +1526,11 @@ index = 75, label = "S_rad + HSS_r12 <=> SH_p1 + S2_p1", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.17e+06, 'cm^3/(mol*s)'), - n = 2.2, - Ea = (-600, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (873, 'K'), - Tmax = (1423, 'K'), - ), + kinetics = Arrhenius(A=(4.17e+06,'cm^3/(mol*s)'), n=2.2, Ea=(-600,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 """, @@ -2059,18 +1540,11 @@ index = 76, label = "HSS_r12 + HSS_r3 <=> HSSH_p23 + S2_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.56, 'cm^3/(mol*s)'), - n = 3.37, - Ea = (-1672, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (873, 'K'), - Tmax = (1423, 'K'), - ), + kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 """, @@ -2080,18 +1554,11 @@ index = 77, label = "HSSH_r12 + H <=> HSS_p1 + H2_p", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.56, 'cm^3/(mol*s)'), - n = 3.37, - Ea = (-1672, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (873, 'K'), - Tmax = (1423, 'K'), - ), + kinetics = Arrhenius(A=(9.56,'cm^3/(mol*s)'), n=3.37, Ea=(-1672,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 """, @@ -2101,18 +1568,11 @@ index = 78, label = "HSSH_r12 + SH <=> H2S + HSS_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6400, 'cm^3/(mol*s)'), - n = 2.98, - Ea = (-1480, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (873, 'K'), - Tmax = (1423, 'K'), - ), + kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 """, @@ -2122,18 +1582,11 @@ index = 79, label = "HSSH_r12 + S_rad <=> HSS_p1 + SH", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6400, 'cm^3/(mol*s)'), - n = 2.98, - Ea = (-1480, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (873, 'K'), - Tmax = (1423, 'K'), - ), + kinetics = Arrhenius(A=(6400,'cm^3/(mol*s)'), n=2.98, Ea=(-1480,'cal/mol'), T0=(1,'K'), Tmin=(873,'K'), Tmax=(1423,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 """, @@ -2143,18 +1596,11 @@ index = 80, label = "HONO_r + H <=> H2_p + NO2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.01e+08, 'cm^3/(mol*s)'), - n = 1.55, - Ea = (6614, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3500, 'K'), - ), + kinetics = Arrhenius(A=(2.01e+08,'cm^3/(mol*s)'), n=1.55, Ea=(6614,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3500,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2164,18 +1610,11 @@ index = 81, label = "HNO_r + H <=> NO_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.46e+11, 'cm^3/(mol*s)'), - n = 0.72, - Ea = (655, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(4.46e+11,'cm^3/(mol*s)'), n=0.72, Ea=(655,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2185,18 +1624,11 @@ index = 82, label = "HNO3_r + H <=> H2_p + NO3_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.56e+08, 'cm^3/(mol*s)'), - n = 1.53, - Ea = (16400, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(5.56e+08,'cm^3/(mol*s)'), n=1.53, Ea=(16400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2206,18 +1638,11 @@ index = 83, label = "HCO_r3 + HNO_r <=> CH2O_p + NO_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.583, 'cm^3/(mol*s)'), - n = 3.84, - Ea = (115, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(0.583,'cm^3/(mol*s)'), n=3.84, Ea=(115,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2227,18 +1652,11 @@ index = 84, label = "CH2O + NO2 <=> CHO_p1 + HONO_p", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.42e-07, 'cm^3/(mol*s)'), - n = 5.64, - Ea = (9221, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(1.42e-07,'cm^3/(mol*s)'), n=5.64, Ea=(9221,'cal/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 * There are two other pathways for the formation of these products, this is the fastest one. k_tot was also given in the paper. @@ -2249,18 +1667,11 @@ index = 85, label = "HNO3_r + OH <=> H2O_p + NO3_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.73, 'cm^3/(mol*s)'), - n = 3.5, - Ea = (-1667, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (750, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.73,'cm^3/(mol*s)'), n=3.5, Ea=(-1667,'cal/mol'), T0=(1,'K'), Tmin=(750,'K'), Tmax=(1500,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2270,18 +1681,11 @@ index = 86, label = "HCN_r + O_rad <=> CN_p + OH_p23", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2e+08, 'cm^3/(mol*s)'), - n = 1.47, - Ea = (7550, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.47, Ea=(7550,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2291,18 +1695,11 @@ index = 87, label = "HCN_r + H <=> CN_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.8e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (24600, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2500,'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2312,18 +1709,11 @@ index = 88, label = "HCN_r + OH <=> CN_p + H2O_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.8e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (24600, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (298, 'K'), - Tmax = (2840, 'K'), - ), + kinetics = Arrhenius(A=(3.8e+14,'cm^3/(mol*s)'), n=0, Ea=(24600,'cal/mol'), T0=(1,'K'), Tmin=(298,'K'), Tmax=(2840,'K')), rank = 1, - shortDesc = u"""Training reaction from kinetics library: primaryNitrogenLibrary""", + shortDesc = """Training reaction from kinetics library: primaryNitrogenLibrary""", 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 """, @@ -2333,18 +1723,11 @@ index = 89, label = "CH3SH_r1 + H <=> CH3S_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.39e+08, 'cm^3/(mol*s)'), - n = 1.729, - Ea = (986, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(1.39e+08,'cm^3/(mol*s)'), n=1.729, Ea=(986,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 calculations done at the QCISD/6-311G(d,p) level @@ -2355,18 +1738,11 @@ index = 90, label = "CH3SH_r2 + H <=> CH2SH_p + H2_p", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4160, 'cm^3/(mol*s)'), - n = 2.925, - Ea = (4747, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(4160,'cm^3/(mol*s)'), n=2.925, Ea=(4747,'cal/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Training reaction from kinetics library: primarySulfurLibrary""", + shortDesc = """Training reaction from kinetics library: primarySulfurLibrary""", 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 calculations done at the QCISD/6-311G(d,p) level @@ -2377,18 +1753,11 @@ index = 91, label = "NH2_r3 + C2H6 <=> NH3_p23 + C2H5b", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.46e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (13800, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.46e+13,'cm^3/(mol*s)'), n=0, Ea=(13800,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R2) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2399,18 +1768,11 @@ index = 92, label = "NH2_r3 + C3H8b <=> NH3_p23 + CH2CH2CH3", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.37e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (10000, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(10000,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R3a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2421,18 +1783,11 @@ index = 93, label = "NH2_r3 + C3H8 <=> NH3_p23 + CH3CHCH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.48e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8533, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.48e+13,'cm^3/(mol*s)'), n=0, Ea=(8533,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R3b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2443,18 +1798,11 @@ index = 94, label = "NH2_r3 + C4H10 <=> NH3_p23 + pC4H9", degeneracy = 6.0, - kinetics = Arrhenius( - A = (2.11e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (9870, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.11e+13,'cm^3/(mol*s)'), n=0, Ea=(9870,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R4a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2465,18 +1813,11 @@ index = 95, label = "NH2_r3 + C4H10b <=> NH3_p23 + CH3CHCH2CH3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.72e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (7770, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.72e+13,'cm^3/(mol*s)'), n=0, Ea=(7770,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R4b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2487,18 +1828,11 @@ index = 96, label = "NH2_r3 + iC4H10 <=> NH3_p23 + ipC4H9", degeneracy = 9.0, - kinetics = Arrhenius( - A = (1.84e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (10100, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.84e+13,'cm^3/(mol*s)'), n=0, Ea=(10100,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R5a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2509,18 +1843,11 @@ index = 97, label = "NH2_r3 + iC4H10b <=> NH3_p23 + tC4H9", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.35e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (6450, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.35e+13,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R5b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2531,18 +1858,11 @@ index = 98, label = "NH2_r3 + C5H12 <=> NH3_p23 + tC5H11", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.76e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (6450, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.76e+12,'cm^3/(mol*s)'), n=0, Ea=(6450,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R6) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2553,18 +1873,11 @@ index = 99, label = "NH2_r3 + C3H6-3 <=> NH3_p23 + vC3H5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.42e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (11900, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.42e+13,'cm^3/(mol*s)'), n=0, Ea=(11900,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R7a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2575,18 +1888,11 @@ index = 100, label = "NH2_r3 + C3H6 <=> NH3_p23 + CH2CHCH2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.5e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (6670, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.5e+13,'cm^3/(mol*s)'), n=0, Ea=(6670,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R7b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2597,18 +1903,11 @@ index = 101, label = "NH2_r3 + C4H8-7 <=> NH3_p23 + pC4H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.33e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8700, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.33e+13,'cm^3/(mol*s)'), n=0, Ea=(8700,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R8) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2619,18 +1918,11 @@ index = 102, label = "NH2_r3 + C4H8-2 <=> NH3_p23 + aC4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.37e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8010, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.37e+13,'cm^3/(mol*s)'), n=0, Ea=(8010,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R9) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2641,18 +1933,11 @@ index = 103, label = "NH2_r3 + C5H10-1 <=> NH3_p23 + C5H9-1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.14e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (5810, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5810,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R10) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2663,18 +1948,11 @@ index = 104, label = "NH2_r3 + C5H10-2 <=> NH3_p23 + C5H9-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.54e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (9570, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.54e+13,'cm^3/(mol*s)'), n=0, Ea=(9570,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R11a) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2685,18 +1963,11 @@ index = 105, label = "NH2_r3 + C5H10-3 <=> NH3_p23 + C5H9-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.87e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (5400, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.87e+12,'cm^3/(mol*s)'), n=0, Ea=(5400,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R11b) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2707,18 +1978,11 @@ index = 106, label = "NH2_r3 + C5H10-4 <=> NH3_p23 + C5H9-4", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.13e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (7720, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.13e+13,'cm^3/(mol*s)'), n=0, Ea=(7720,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R13) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2729,18 +1993,11 @@ index = 107, label = "NH2_r3 + C2H4 <=> NH3_p23 + CHCH2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.56e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (13410, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(13410,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R12) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2751,18 +2008,11 @@ index = 108, label = "NH2_r3 + C4H6 <=> NH3_p23 + CHCCHCH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.62e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (5975, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.62e+13,'cm^3/(mol*s)'), n=0, Ea=(5975,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R14) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2773,18 +2023,11 @@ index = 109, label = "NH2_r3 + C4H6-2 <=> NH3_p23 + C4H5-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (9.94e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8510, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.94e+13,'cm^3/(mol*s)'), n=0, Ea=(8510,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R15) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2795,18 +2038,11 @@ index = 110, label = "NH2_r3 + C5H8 <=> NH3_p23 + C5H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.67e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (3270, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.67e+14,'cm^3/(mol*s)'), n=0, Ea=(3270,'cal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CBS-QB3""", + shortDesc = """CBS-QB3""", longDesc = -u""" +""" (R16) in: K. Siddique, M. Altarawneh, J. Gore, P.R. Westmoreland, B.Z. Dlugogorski, J. Chem. Phys. A 2017, 121, 3332-2231, doi: 10.1021/acs.jpca.6b12890 @@ -2817,18 +2053,11 @@ index = 111, label = "CH3CH2NH2_1 + H <=> CH2CH2NH2 + H2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.6e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (8174, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(8174,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2838,18 +2067,11 @@ index = 112, label = "CH3CH2NH2_2 + H <=> CH3CHNH2 + H2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.16e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (3585, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.16e+13,'cm^3/(mol*s)'), n=0, Ea=(3585,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2859,18 +2081,11 @@ index = 113, label = "CH3CH2NH2_3 + H <=> CH3CH2NH + H2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.47e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (6907, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.47e+12,'cm^3/(mol*s)'), n=0, Ea=(6907,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2880,18 +2095,11 @@ index = 114, label = "CH3CH2NH2_1 + CH3_r3 <=> CH2CH2NH2 + CH4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (6e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (12620, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6e+12,'cm^3/(mol*s)'), n=0, Ea=(12620,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2901,18 +2109,11 @@ index = 115, label = "CH3CH2NH2_2 + CH3_r3 <=> CH3CHNH2 + CH4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.23e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (7911, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.23e+13,'cm^3/(mol*s)'), n=0, Ea=(7911,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2922,18 +2123,11 @@ index = 116, label = "CH3CH2NH2_3 + CH3_r3 <=> CH3CH2NH + CH4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.23e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (9441, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.23e+12,'cm^3/(mol*s)'), n=0, Ea=(9441,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2943,18 +2137,11 @@ index = 117, label = "CH3CH2NH2_1 + NH2_r3 <=> CH2CH2NH2 + NH3_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.21e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (9393, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.21e+12,'cm^3/(mol*s)'), n=0, Ea=(9393,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2964,18 +2151,11 @@ index = 118, label = "CH3CH2NH2_2 + NH2_r3 <=> CH3CHNH2 + NH3_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.01e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (4493, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.01e+12,'cm^3/(mol*s)'), n=0, Ea=(4493,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -2985,18 +2165,11 @@ index = 119, label = "CH3CH2NH2_3 + NH2_r3 <=> CH3CH2NH + NH3_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.14e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (5927, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.14e+12,'cm^3/(mol*s)'), n=0, Ea=(5927,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 doi: 10.1016/j.combustflame.2015.10.032 """, @@ -3006,18 +2179,11 @@ index = 120, label = "CH3CH2NH2_1 + OH <=> CH2CH2NH2 + H2O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (794, 'cm^3/(mol*s)'), - n = 2.97, - Ea = (-1040, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(794,'cm^3/(mol*s)'), n=2.97, Ea=(-1040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", longDesc = -u""" +""" S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" The Journal of Physical Chemistry A, 2014, 118, 70-77 @@ -3030,18 +2196,11 @@ index = 121, label = "CH3CH2NH2_2 + OH <=> CH3CHNH2 + H2O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (328000, 'cm^3/(mol*s)'), - n = 2.24, - Ea = (-3040, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(328000,'cm^3/(mol*s)'), n=2.24, Ea=(-3040,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", longDesc = -u""" +""" S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" The Journal of Physical Chemistry A, 2014, 118, 70-77 @@ -3054,18 +2213,11 @@ index = 122, label = "CH3CH2NH2_3 + OH <=> CH3CH2NH + H2O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (112000, 'cm^3/(mol*s)'), - n = 2.36, - Ea = (-2860, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(112000,'cm^3/(mol*s)'), n=2.36, Ea=(-2860,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""VTST CCSD(T)/6-311++g(2d,2p)""", + shortDesc = """VTST CCSD(T)/6-311++g(2d,2p)""", longDesc = -u""" +""" S. Li, E. Dames, D.F. Davidson, R.K. Hanson "High-Temperature Measurements of the Reactions of OH with Ethylamine and Dimethylamine" The Journal of Physical Chemistry A, 2014, 118, 70-77 @@ -3078,18 +2230,11 @@ index = 123, label = "N2H4_r12 + H <=> N2H3_p1 + H2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.48e+08, 'cm^3/(mol*s)'), - n = 1.69, - Ea = (4000, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.48e+08,'cm^3/(mol*s)'), n=1.69, Ea=(4000,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 """, ) @@ -3098,18 +2243,11 @@ index = 124, label = "N2H4_r12 + CH3_r3 <=> N2H3_p1 + CH4", degeneracy = 4.0, - kinetics = Arrhenius( - A = (17.7, 'cm^3/(mol*s)'), - n = 3.6, - Ea = (3500, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(17.7,'cm^3/(mol*s)'), n=3.6, Ea=(3500,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 """, ) @@ -3118,18 +2256,11 @@ index = 125, label = "N2H4_r12 + NH2_r3 <=> N2H3_p1 + NH3_p23", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2590, 'cm^3/(mol*s)'), - n = 2.83, - Ea = (700, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2590,'cm^3/(mol*s)'), n=2.83, Ea=(700,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 """, ) @@ -3138,18 +2269,11 @@ index = 126, label = "CH3CHNH_1 + H <=> CH2CHNH + H2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (39800, 'cm^3/(mol*s)'), - n = 2.76, - Ea = (4400, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(39800,'cm^3/(mol*s)'), n=2.76, Ea=(4400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 """, ) @@ -3158,18 +2282,11 @@ index = 127, label = "CH3CHNH_2 + H <=> CH3CHN + H2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.19e+07, 'cm^3/(mol*s)'), - n = 1.96, - Ea = (2400, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.19e+07,'cm^3/(mol*s)'), n=1.96, Ea=(2400,'cal/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: Ethylamine""", + shortDesc = """Training reaction from kinetics library: Ethylamine""", longDesc = -u""" +""" CBS-QB3 """, ) @@ -3178,18 +2295,11 @@ index = 128, label = "NH_r3 + CH4b <=> NH2_p23 + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (9e+13, 'cm^3/(mol*s)', '*|/', 1.5), - n = 0, - Ea = (84, 'kJ/mol', '+|-', 5), - T0 = (1, 'K'), - Tmin = (1150, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9e+13,'cm^3/(mol*s)','*|/',1.5), n=0, Ea=(84,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), rank = 1, - shortDesc = u"""Wagner""", + shortDesc = """Wagner""", longDesc = -u""" +""" Experimental measurements Michael Rohrig and Heinz Georg Wagner @@ -3203,18 +2313,11 @@ index = 129, label = "NH_r3 + C2H6 <=> NH2_p23 + C2H5b", degeneracy = 6.0, - kinetics = Arrhenius( - A = (7e+13, 'cm^3/(mol*s)', '*|/', 1.75), - n = 0, - Ea = (70, 'kJ/mol', '+|-', 5), - T0 = (1, 'K'), - Tmin = (1150, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7e+13,'cm^3/(mol*s)','*|/',1.75), n=0, Ea=(70,'kJ/mol','+|-',5), T0=(1,'K'), Tmin=(1150,'K'), Tmax=(1500,'K')), rank = 1, - shortDesc = u"""Wagner""", + shortDesc = """Wagner""", longDesc = -u""" +""" Experimental measurements Michael Rohrig and Heinz Georg Wagner @@ -3228,18 +2331,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3252,16 +2348,11 @@ index = 131, label = "Cl + CH4b <=> HCl + CH3_p23", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.36534e-19, 'cm^3/(molecule*s)'), - n = 2.6, - Ea = (3201.07, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.36534e-19,'cm^3/(molecule*s)'), n=2.6, Ea=(3201.07,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + CH4 <=> HCl + CH3""", + shortDesc = """Cl + CH4 <=> HCl + CH3""", 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) PLP-LIF Measurement from 292-800 K @@ -3272,16 +2363,11 @@ index = 132, label = "Cl + C2H6 <=> HCl + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (7.23e-13, 'cm^3/(molecule*s)'), - n = 0.7, - Ea = (-972.793, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(7.23e-13,'cm^3/(molecule*s)'), n=0.7, Ea=(-972.793,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", + shortDesc = """Cl + C2H6 <=> HCl + C2H5""", 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. Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim @@ -3292,16 +2378,11 @@ index = 133, label = "Cl + C3H8b <=> HCl + C3H7-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (8.26e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (748.302, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(8.26e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", + shortDesc = """Cl + C3H8 <=> HCl + nC3H7""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K """, @@ -3311,16 +2392,11 @@ index = 134, label = "Cl + C3H8 <=> HCl + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.02e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (-623.585, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(6.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(-623.585,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", + shortDesc = """Cl + C3H8 <=> HCl + iC3H7""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 200-700 K """, @@ -3330,16 +2406,11 @@ index = 135, label = "Cl + C4H10 <=> HCl + C4H9", degeneracy = 6.0, - kinetics = Arrhenius( - A = (9.02e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (997.737, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(9.02e-11,'cm^3/(molecule*s)'), n=0, Ea=(997.737,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", + shortDesc = """Cl + nC4H10 <=> HCl + C4H9-1""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K """, @@ -3349,16 +2420,11 @@ index = 136, label = "Cl + C4H10b <=> HCl + C4H9-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.21e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (-457.296, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(-457.296,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", + shortDesc = """Cl + nC4H10 <=> HCl + C4H9-2""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 290-600 K """, @@ -3368,16 +2434,11 @@ index = 137, label = "Cl + CH2O <=> HCl + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.1e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (282.692, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(8.1e-11,'cm^3/(molecule*s)'), n=0, Ea=(282.692,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + HCHO <=> HCl + HCO""", + shortDesc = """Cl + HCHO <=> HCl + HCO""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 200-500 K """, @@ -3387,11 +2448,11 @@ 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')), + 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""", + shortDesc = """Cl + CH3CHO <=> HCl + CH3CO""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 210-340 K """, @@ -3401,16 +2462,11 @@ index = 139, label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.5e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (4905.54, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.5e-11,'cm^3/(molecule*s)'), n=0, Ea=(4905.54,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", + shortDesc = """Cl + CH3COCH3 <=> HCl + CH3COCH2""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 215-440 K """, @@ -3420,16 +2476,11 @@ 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'), - ), + 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""", + shortDesc = """Cl + CH3OH <=> HCl + CH2OH""", longDesc = -u""" +""" IUPAC recommendation: http://iupac.pole-ether.fr from 200-500 K """, @@ -3439,16 +2490,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3459,16 +2505,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3479,16 +2520,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3499,16 +2535,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3519,16 +2550,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3539,16 +2565,11 @@ index = 146, label = "Cl + H2 <=> HCl + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.59e-16, 'cm^3/(molecule*s)'), - n = 1.588, - Ea = (13984.9, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(4.59e-16,'cm^3/(molecule*s)'), n=1.588, Ea=(13984.9,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + H2 <=> HCl + H""", + shortDesc = """Cl + H2 <=> HCl + H""", 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 200-2950 K, from fit to experimental data @@ -3559,16 +2580,11 @@ index = 147, label = "Cl + C5H10O2 <=> HCl + C5H9O2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.24e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2500.16, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.24e-11,'cm^3/(molecule*s)'), n=0, Ea=(2500.16,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", + shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", 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 212-423 K, experimental measurement @@ -3579,16 +2595,11 @@ index = 148, label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.32e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (1249.67, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.32e-10,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", + shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", 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 212-423 K, experimental measurement @@ -3599,16 +2610,11 @@ index = 149, label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.05e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (1249.67, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.05e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", + shortDesc = """Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", 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 212-423 K, experimental measurement @@ -3619,16 +2625,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3639,16 +2640,11 @@ index = 151, label = "Cl + C3H4-1 <=> HCl + C3H3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.40759e-16, 'cm^3/(molecule*s)'), - n = 2, - Ea = (4400.02, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.40759e-16,'cm^3/(molecule*s)'), n=2, Ea=(4400.02,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", + shortDesc = """Cl + aC3H4 <=> 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 @@ -3659,16 +2655,11 @@ index = 152, label = "Cl + C5H10 <=> HCl + C5H9", degeneracy = 10.0, - kinetics = Arrhenius( - A = (4.87e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2419.51, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(4.87e-10,'cm^3/(molecule*s)'), n=0, Ea=(2419.51,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", + shortDesc = """Cl + cC5H10 <=> HCl + cC5H9""", 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 @@ -3679,16 +2670,11 @@ index = 153, label = "Cl + C4H8-8 <=> HCl + C4H7-6", degeneracy = 8.0, - kinetics = Arrhenius( - A = (4.25e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3449.67, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(4.25e-10,'cm^3/(molecule*s)'), n=0, Ea=(3449.67,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", + shortDesc = """Cl + cC4H8 <=> HCl + cC4H7""", 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 @@ -3699,16 +2685,11 @@ index = 154, label = "Cl + C4H8O2 <=> HCl + C4H7O2", degeneracy = 8.0, - kinetics = Arrhenius( - A = (2.27e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (300.152, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.27e-10,'cm^3/(molecule*s)'), n=0, Ea=(300.152,'J/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", + shortDesc = """Cl + Dioxane14 <=> HCl + Dioxanyl14""", 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 @@ -3719,16 +2700,11 @@ index = 155, label = "Cl + C6H12O2 <=> HCl + C6H11O2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.32e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2930.02, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(2930.02,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", 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 @@ -3739,16 +2715,11 @@ index = 156, label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.32e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (1249.67, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.32e-11,'cm^3/(molecule*s)'), n=0, Ea=(1249.67,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", 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 @@ -3759,16 +2730,11 @@ index = 157, label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.62e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (2089.43, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.62e-11,'cm^3/(molecule*s)'), n=0, Ea=(2089.43,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", + shortDesc = """Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", 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 @@ -3779,16 +2745,11 @@ index = 158, label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.66e-12, 'cm^3/(molecule*s)'), - n = 0, - Ea = (3759.8, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.66e-12,'cm^3/(molecule*s)'), n=0, Ea=(3759.8,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", + shortDesc = """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 @@ -3799,11 +2760,11 @@ 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')), + 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""", + shortDesc = """Cl + CH3OCH3 <=> HCl + CH3OCH2""", 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 @@ -3814,16 +2775,11 @@ index = 160, label = "Cl + C3H6 <=> HCl + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.9e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (748.302, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(4.9e-11,'cm^3/(molecule*s)'), n=0, Ea=(748.302,'J/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", + shortDesc = """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 @@ -3834,11 +2790,11 @@ 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')), + 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""", + shortDesc = """Cl + cC6H12 <=> HCl + cC6H11""", 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 @@ -3849,16 +2805,11 @@ index = 162, label = "Cl + C7H8 <=> HCl + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.59e-12, 'cm^3/(molecule*s)'), - n = 1.073, - Ea = (6406.3, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.59e-12,'cm^3/(molecule*s)'), n=1.073, Ea=(6406.3,'J/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", + shortDesc = """Cl + C6H5CH3 <=> HCl + C6H5CH2""", 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 @@ -3869,16 +2820,11 @@ index = 163, label = "Cl + C7H8-2 <=> HCl + C7H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.88e-45, 'cm^3/(molecule*s)'), - n = 10.876, - Ea = (-22746.7, 'J/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(6.88e-45,'cm^3/(molecule*s)'), n=10.876, Ea=(-22746.7,'J/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", + shortDesc = """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 @@ -3889,16 +2835,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3909,16 +2850,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3929,16 +2865,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3949,16 +2880,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3969,16 +2895,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -3989,16 +2910,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -4009,16 +2925,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -4029,16 +2940,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -4049,16 +2955,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -4070,16 +2971,11 @@ 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'), - ), + 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""", + shortDesc = """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 @@ -4091,16 +2987,11 @@ 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'), - ), + 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""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CHCH """, ) @@ -4109,16 +3000,11 @@ 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'), - ), + 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""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: C6H5 + C3H6 <=> C6H6 + CH3CCH2 """, ) @@ -4127,16 +3013,11 @@ 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'), - ), + 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""", + shortDesc = """Training reaction from kinetics library: First_to_Second_Aromatic_Ring/2017_Buras_C6H5_C3H6_highP""", longDesc = -u""" +""" Taken from entry: C6H5 + C3H6 <=> C6H6 + CH2CHCH2 """, ) @@ -4145,16 +3026,11 @@ 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'), - ), + 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""", + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = -u""" +""" Taken from entry: C2H3 + C4H6 <=> C2H4 + nC4H5 """, ) @@ -4163,16 +3039,11 @@ index = 178, label = "C4H6-4 + C2H3 <=> C2H4 + C4H5-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000621, 'cm^3/(mol*s)'), - n = 4.814, - Ea = (4.902, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(0.000621,'cm^3/(mol*s)'), n=4.814, Ea=(4.902,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", + shortDesc = """Training reaction from kinetics library: 2015_Buras_C2H3_C4H6_highP""", longDesc = -u""" +""" Taken from entry: C2H3 + C4H6 <=> C2H4 + iC4H5 """, ) @@ -4181,11 +3052,11 @@ index = 179, label = "C4H6-4 + C6H5 <=> C6H6 + C4H5-3", degeneracy = 1.0, - kinetics = Arrhenius(A=(8710, 'cm^3/(mol*s)'), n=3.12, Ea=(8.1, 'kJ/mol'), T0=(1, 'K')), + 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""", + shortDesc = """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_2_yl """, ) @@ -4194,11 +3065,11 @@ 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')), + 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""", + shortDesc = """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 """, ) @@ -4207,16 +3078,11 @@ 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'), - ), + 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""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: benzene_1 + methyl_7 <=> phenyl_16 + CH4_26 """, ) @@ -4225,24 +3091,19 @@ index = 182, label = "C7H8 + H <=> H2 + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (75372.2, 'cm^3/(mol*s)'), - n = 2.57378, - Ea = (3145.75, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(75372.2,'cm^3/(mol*s)'), n=2.57378, Ea=(3145.75,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -4251,24 +3112,19 @@ index = 183, label = "C7H8-2 + H <=> H2 + C7H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (281049, 'cm^3/(mol*s)'), - n = 2.41207, - Ea = (8837.35, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(281049,'cm^3/(mol*s)'), n=2.41207, Ea=(8837.35,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -4277,16 +3133,11 @@ index = 184, label = "C9H8 + H <=> H2 + C9H7", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.54e+07, 'cm^3/(mol*s)'), - n = 1.901, - Ea = (15.418, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(5.54e+07,'cm^3/(mol*s)'), n=1.901, Ea=(15.418,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C9H8_20 + H_15 <=> C9H7_18 + H2_23 """, ) @@ -4295,16 +3146,11 @@ index = 185, label = "C9H8-2 + H <=> H2 + C9H7-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.725e+07, 'cm^3/(mol*s)'), - n = 1.892, - Ea = (16.619, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(6.725e+07,'cm^3/(mol*s)'), n=1.892, Ea=(16.619,'kcal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: kislovB""", + shortDesc = """Training reaction from kinetics library: kislovB""", longDesc = -u""" +""" Taken from entry: C9H8_21 + H_15 <=> C9H7_22 + H2_23 """, ) @@ -4313,276 +3159,227 @@ index = 186, label = "CH4b + 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')), + kinetics = Arrhenius(A=(4100,'cm^3/(mol*s)'), n=3.156, Ea=(8755,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.1064""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.1064""", ) entry( index = 187, label = "CH4b + 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')), + kinetics = Arrhenius(A=(440000,'cm^3/(mol*s)'), n=2.5, Ea=(6577,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 188, label = "CH4b + OH <=> CH3_p1 + H2O_p", degeneracy = 4.0, - kinetics = Arrhenius(A=(1e+06, 'cm^3/(mol*s)'), n=2.182, Ea=(2506, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1e+06,'cm^3/(mol*s)'), n=2.182, Ea=(2506,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040679j""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040679j""", ) entry( index = 189, label = "CH4b + 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')), + kinetics = Arrhenius(A=(47000,'cm^3/(mol*s)'), n=2.5, Ea=(21000,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 190, label = "CH4b + O2 <=> CH3_p1 + HO2", degeneracy = 8.0, - kinetics = Arrhenius( - A = (203000, 'cm^3/(mol*s)'), - n = 2.745, - Ea = (51714, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.745, Ea=(51714,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1039/B702267K""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1039/B702267K""", ) entry( index = 191, label = "CH4O + H <=> CH2OH_p + H2_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(66000, 'cm^3/(mol*s)'), n=2.728, Ea=(4449, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(66000,'cm^3/(mol*s)'), n=2.728, Ea=(4449,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, QCISD(T)/CBS//QCISD(T)/cc-pVTZ, original source: doi 10.1088/0004-637X/737/1/15""", + shortDesc = """Taken from Klippenstein_Glarborg2016, QCISD(T)/CBS//QCISD(T)/cc-pVTZ, original source: doi 10.1088/0004-637X/737/1/15""", ) entry( index = 192, label = "CH4O-2 + H <=> CH3O_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.658, Ea=(9221, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.658, Ea=(9221,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 193, label = "CH4O + O_rad <=> CH2OH_p + OH_p23", degeneracy = 3.0, - kinetics = Arrhenius(A=(2.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.1e+13,'cm^3/(mol*s)'), n=0, Ea=(5305,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 194, label = "CH4O-2 + O_rad <=> CH3O_p + OH_p23", degeneracy = 1.0, - kinetics = Arrhenius(A=(3.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(5305, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(3.7e+12,'cm^3/(mol*s)'), n=0, Ea=(5305,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 195, label = "CH4O + OH <=> CH2OH_p + H2O_p", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.5e+08, 'cm^3/(mol*s)'), - n = 1.4434, - Ea = (113, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.4434, Ea=(113,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 196, label = "CH4O-2 + OH <=> CH3O_p + H2O_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.7e+07, 'cm^3/(mol*s)'), - n = 1.4434, - Ea = (113, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.7e+07,'cm^3/(mol*s)'), n=1.4434, Ea=(113,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 197, label = "CH4O + HO2_r3 <=> CH2OH_p + H2O2_p13", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00035, 'cm^3/(mol*s)'), - n = 4.85, - Ea = (10346, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (100, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(0.00035,'cm^3/(mol*s)'), n=4.85, Ea=(10346,'cal/mol'), T0=(1,'K'), Tmin=(100,'K'), Tmax=(3000,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", + shortDesc = """Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", ) entry( index = 198, label = "CH4O-2 + HO2_r3 <=> CH3O_p + H2O2_p13", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0015, 'cm^3/(mol*s)'), - n = 4.61, - Ea = (15828, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.61, Ea=(15828,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", + shortDesc = """Taken from Klippenstein_Glarborg2016, MS-CVT/MT, original source: doi 10.1021/jp209029p""", ) entry( index = 199, label = "CH4O + O2 <=> CH2OH_p + HO2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (360000, 'cm^3/(mol*s)'), - n = 2.27, - Ea = (42760, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(360000,'cm^3/(mol*s)'), n=2.27, Ea=(42760,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/CBS//CASPT2/cc-pvtz, original source: doi 10.1016/j.proci.2010.05.066""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/CBS//CASPT2/cc-pvtz, original source: doi 10.1016/j.proci.2010.05.066""", ) entry( index = 200, label = "CH3O-2 + HO2_r12 <=> CH3OH_p + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.4e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.4e+11,'cm^3/(mol*s)'), n=0, Ea=(0,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Multichannel RRKM, original source: doi 10.1021/jp112081r""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Multichannel RRKM, original source: doi 10.1021/jp112081r""", ) entry( index = 201, label = "CH4O + CH3_r3 <=> CH2OH_p + CH4", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.19e-07, 'cm^3/(mol*s)'), - n = 5.58, - Ea = (3896.3, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.19e-07,'cm^3/(mol*s)'), n=5.58, Ea=(3896.3,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP2//B3LYP/6-311++G(3df,3pd), original source: doi 10.1016/j.comptc.2015.10.009""", + shortDesc = """Taken from Klippenstein_Glarborg2016, MP2//B3LYP/6-311++G(3df,3pd), original source: doi 10.1016/j.comptc.2015.10.009""", ) entry( index = 202, label = "CH3OOH_rC + H <=> CH2OOH_p + H2_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", ) entry( index = 203, label = "CH4O2 + H <=> CH3OO_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.4e+10, 'cm^3/(mol*s)'), n=0, Ea=(1860, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.4e+10,'cm^3/(mol*s)'), n=0, Ea=(1860,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.550090209""", ) entry( index = 204, label = "CH3OOH_rC + O_rad <=> CH2OOH_p + OH_p23", degeneracy = 3.0, - kinetics = Arrhenius(A=(1.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.6e+13,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 205, label = "CH4O2 + O_rad <=> CH3OO_p + OH_p23", degeneracy = 1.0, - kinetics = Arrhenius(A=(8.7e+12, 'cm^3/(mol*s)'), n=0, Ea=(4750, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8.7e+12,'cm^3/(mol*s)'), n=0, Ea=(4750,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 206, label = "CH4O2 + OH <=> CH3OO_p + H2O_p", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.1e+12, 'cm^3/(mol*s)'), n=0, Ea=(-437, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.1e+12,'cm^3/(mol*s)'), n=0, Ea=(-437,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 207, label = "CH3OOH_rC + OH <=> CH2OOH_p + H2O_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(7.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-258, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(7.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-258,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 208, label = "CH4O2 + HO2_r3 <=> CH3OO_p + H2O2_p13", degeneracy = 1.0, - kinetics = Arrhenius(A=(41000, 'cm^3/(mol*s)'), n=2.5, Ea=(10206, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(41000,'cm^3/(mol*s)'), n=2.5, Ea=(10206,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.20352""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1002/kin.20352""", ) entry( index = 209, label = "CH3O2 + CH4b <=> CH3OOH_p + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00445, 'cm^3/(mol*s)'), - n = 4.691, - Ea = (19868, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (400, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.00445,'cm^3/(mol*s)'), n=4.691, Ea=(19868,'cal/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(2000,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.combustflame.2016.07.016""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.combustflame.2016.07.016""", ) entry( index = 210, label = "C2H6 + H <=> C2H5b + H2_p", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.15e+08, 'cm^3/(mol*s)'), - n = 1.9, - Ea = (7530, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.15e+08,'cm^3/(mol*s)'), n=1.9, Ea=(7530,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Training reaction from kinetics library: GRI-Mech3.0""", + shortDesc = """Training reaction from kinetics library: GRI-Mech3.0""", 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 @@ -4598,352 +3395,325 @@ index = 211, label = "C2H6 + O_rad <=> C2H5b + OH_p23", degeneracy = 6.0, - kinetics = Arrhenius(A=(180000, 'cm^3/(mol*s)'), n=2.8, Ea=(5800, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.8, Ea=(5800,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 212, label = "C2H6 + OH <=> C2H5b + H2O_p", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.61e+06, 'cm^3/(mol*s)'), - n = 2.224, - Ea = (740.73, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.61e+06,'cm^3/(mol*s)'), n=2.224, Ea=(740.73,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040186e""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp040186e""", ) entry( index = 213, label = "C2H6 + HO2_r3 <=> C2H5b + H2O2_p13", degeneracy = 6.0, - kinetics = Arrhenius(A=(26, 'cm^3/(mol*s)'), n=3.37, Ea=(15900, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(26,'cm^3/(mol*s)'), n=3.37, Ea=(15900,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1016/j.proci.2004.08.076""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1016/j.proci.2004.08.076""", ) entry( index = 214, label = "C2H6 + O2 <=> C2H5b + HO2", degeneracy = 12.0, - kinetics = Arrhenius( - A = (2.92e+07, 'cm^3/(mol*s)'), - n = 1.9, - Ea = (49548, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.92e+07,'cm^3/(mol*s)'), n=1.9, Ea=(49548,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-Q, original source: doi 10.1021/jp304906u""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CBS-Q, original source: doi 10.1021/jp304906u""", ) entry( index = 215, label = "C2H6 + CH3_r3 <=> C2H5b + CH4", degeneracy = 6.0, - kinetics = Arrhenius( - A = (35, 'cm^3/(mol*s)'), - n = 3.44, - Ea = (10384, 'cal/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(35,'cm^3/(mol*s)'), n=3.44, Ea=(10384,'cal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp4073153""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp4073153""", ) entry( index = 216, label = "CH3O2 + C2H6 <=> CH3OOH_p + C2H5b", degeneracy = 6.0, - kinetics = Arrhenius(A=(19, 'cm^3/(mol*s)'), n=3.64, Ea=(17100, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(19,'cm^3/(mol*s)'), n=3.64, Ea=(17100,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1021/jp0451142""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CBS-QB3, original source: doi 10.1021/jp0451142""", ) entry( index = 217, label = "C2H4 + H <=> C2H3_p + H2_p", degeneracy = 4.0, - kinetics = Arrhenius(A=(240, 'cm^3/(mol*s)'), n=3.62, Ea=(11266, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(240,'cm^3/(mol*s)'), n=3.62, Ea=(11266,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 218, label = "C2H4 + OH <=> C2H3_p + H2O_p", degeneracy = 4.0, - kinetics = Arrhenius(A=(0.13, 'cm^3/(mol*s)'), n=4.2, Ea=(-860, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(0.13,'cm^3/(mol*s)'), n=4.2, Ea=(-860,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016""", + shortDesc = """Taken from Klippenstein_Glarborg2016""", ) entry( index = 219, label = "C2H4 + O2 <=> C2H3_p + HO2", degeneracy = 8.0, - kinetics = Arrhenius(A=(7.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(60010, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(7.1e+13,'cm^3/(mol*s)'), n=0, Ea=(60010,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, RQCISD(T)//QCISD, original source: doi 10.1021/jp0566820""", + shortDesc = """Taken from Klippenstein_Glarborg2016, RQCISD(T)//QCISD, original source: doi 10.1021/jp0566820""", ) entry( index = 220, label = "C2H6O + H <=> CH3CHOH_p + H2_p", degeneracy = 2.0, - kinetics = Arrhenius(A=(8800, 'cm^3/(mol*s)'), n=2.68, Ea=(2913, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8800,'cm^3/(mol*s)'), n=2.68, Ea=(2913,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", ) entry( index = 221, label = "C2H6O-2 + H <=> CH2CH2OH_p + H2_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(5300, 'cm^3/(mol*s)'), n=2.81, Ea=(7491, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5300,'cm^3/(mol*s)'), n=2.81, Ea=(7491,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", ) entry( index = 222, label = "CH3CH2OH_rO + H <=> CH3CH2O_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius(A=(950, 'cm^3/(mol*s)'), n=3.14, Ea=(8696, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(950,'cm^3/(mol*s)'), n=3.14, Ea=(8696,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1021/jp104759d""", ) entry( index = 223, label = "C2H6O-2 + O_rad <=> CH2CH2OH_p + OH_p23", degeneracy = 3.0, - kinetics = Arrhenius(A=(970, 'cm^3/(mol*s)'), n=3.23, Ea=(4660, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(970,'cm^3/(mol*s)'), n=3.23, Ea=(4660,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", ) entry( index = 224, label = "C2H6O + O_rad <=> CH3CHOH_p + OH_p23", degeneracy = 2.0, - kinetics = Arrhenius(A=(150000, 'cm^3/(mol*s)'), n=2.47, Ea=(876, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(150000,'cm^3/(mol*s)'), n=2.47, Ea=(876,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", ) entry( index = 225, label = "CH3CH2OH_rO + O_rad <=> CH3CH2O_p + OH_p23", degeneracy = 1.0, - kinetics = Arrhenius(A=(0.0015, 'cm^3/(mol*s)'), n=4.7, Ea=(1730, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(0.0015,'cm^3/(mol*s)'), n=4.7, Ea=(1730,'cal/mol'), T0=(1,'K')), rank = 4, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", + shortDesc = """Taken from Klippenstein_Glarborg2016, CCSD(T)/6-311+G(3df,2p)//B3LYP/6-311+G(3df), original source: doi 10.1021/jp068977z""", ) entry( index = 226, label = "C2H6O + OH <=> CH3CHOH_p + H2O_p", degeneracy = 2.0, - kinetics = Arrhenius(A=(450, 'cm^3/(mol*s)'), n=3.11, Ea=(-2666, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(450,'cm^3/(mol*s)'), n=3.11, Ea=(-2666,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", + shortDesc = """Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", ) entry( index = 227, label = "C2H6O-2 + OH <=> CH2CH2OH_p + H2O_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(9400, 'cm^3/(mol*s)'), n=2.67, Ea=(-1004, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(9400,'cm^3/(mol*s)'), n=2.67, Ea=(-1004,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", + shortDesc = """Taken from Klippenstein_Glarborg2016, MP-VTST, original source: doi 10.1039/C2FD20012K""", ) entry( index = 228, label = "C2H6O + HO2_r3 <=> CH3CHOH_p + H2O2_p13", degeneracy = 2.0, - kinetics = Arrhenius(A=(8200, 'cm^3/(mol*s)'), n=2.55, Ea=(10750, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8200,'cm^3/(mol*s)'), n=2.55, Ea=(10750,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", ) entry( index = 229, label = "C2H6O-2 + HO2_r3 <=> CH2CH2OH_p + H2O2_p13", degeneracy = 3.0, - kinetics = Arrhenius(A=(12000, 'cm^3/(mol*s)'), n=2.55, Ea=(15750, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(12000,'cm^3/(mol*s)'), n=2.55, Ea=(15750,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", ) entry( index = 230, label = "CH3CH2OH_rO + HO2_r3 <=> CH3CH2O_p + H2O2_p13", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(24000, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.5e+12,'cm^3/(mol*s)'), n=0, Ea=(24000,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/(SICI)1097-4601(1999)31:3<183::AID-KIN3>3.0.CO;2-X""", ) entry( index = 231, label = "C2H6O + CH3_r3 <=> CH3CHOH_p + CH4", degeneracy = 2.0, - kinetics = Arrhenius(A=(20, 'cm^3/(mol*s)'), n=3.37, Ea=(7630, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(20,'cm^3/(mol*s)'), n=3.37, Ea=(7630,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016""", + shortDesc = """Taken from Klippenstein_Glarborg2016""", ) entry( index = 232, label = "C2H6O-2 + CH3_r3 <=> CH2CH2OH_p + CH4", degeneracy = 3.0, - kinetics = Arrhenius(A=(2, 'cm^3/(mol*s)'), n=3.57, Ea=(7717, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2,'cm^3/(mol*s)'), n=3.57, Ea=(7717,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016""", + shortDesc = """Taken from Klippenstein_Glarborg2016""", ) entry( index = 233, label = "CH3CH2OH_rO + CH3_r3 <=> CH3CH2O_p + CH4", degeneracy = 1.0, - kinetics = Arrhenius(A=(330, 'cm^3/(mol*s)'), n=3.3, Ea=(12283, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(330,'cm^3/(mol*s)'), n=3.3, Ea=(12283,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016""", + shortDesc = """Taken from Klippenstein_Glarborg2016""", ) entry( index = 234, label = "C2H4O + H <=> CH3CO_p + H2_p", degeneracy = 1.0, - kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.58, Ea=(1219, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(130000,'cm^3/(mol*s)'), n=2.58, Ea=(1219,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", ) entry( index = 235, label = "CH3CHO_r1 + H <=> CH2CHO_p + H2_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(2700, 'cm^3/(mol*s)'), n=3.1, Ea=(5203, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2700,'cm^3/(mol*s)'), n=3.1, Ea=(5203,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", + shortDesc = """Taken from Klippenstein_Glarborg2016, RRKM, original source: doi 10.1002/kin.20844""", ) entry( index = 236, label = "C2H4O + O_rad <=> CH3CO_p + OH_p23", degeneracy = 1.0, - kinetics = Arrhenius(A=(5.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(1808, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(5.8e+12,'cm^3/(mol*s)'), n=0, Ea=(1808,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 237, label = "C2H4O + OH <=> CH3CO_p + H2O_p", degeneracy = 1.0, - kinetics = Arrhenius(A=(2.8e+12, 'cm^3/(mol*s)'), n=0, Ea=(-709, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(-709,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", ) entry( index = 238, label = "CH3CHO_r1 + OH <=> CH2CHO_p + H2O_p", degeneracy = 3.0, - kinetics = Arrhenius(A=(8.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(5313, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(8.5e+13,'cm^3/(mol*s)'), n=0, Ea=(5313,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1016/j.proci.2014.06.112""", ) entry( index = 239, label = "C2H4O + HO2_r3 <=> CH3CO_p + H2O2_p13", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(16293, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.7e+13,'cm^3/(mol*s)'), n=0, Ea=(16293,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", + shortDesc = """Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", ) entry( index = 240, label = "CH3CHO_r1 + HO2_r3 <=> CH2CHO_p + H2O2_p13", degeneracy = 3.0, - kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(23248, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.1e+13,'cm^3/(mol*s)'), n=0, Ea=(23248,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", + shortDesc = """Taken from Klippenstein_Glarborg2016, DFT, original source: doi 10.1002/jcc.21756""", ) entry( index = 241, label = "C2H4O + O2 <=> CH3CO_p + HO2", degeneracy = 2.0, - kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37554, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(120000,'cm^3/(mol*s)'), n=2.5, Ea=(37554,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 242, label = "C2H4O + CH3_r3 <=> CH3CO_p + CH4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.5e-08, 'cm^3/(mol*s)'), - n = 6.21, - Ea = (1629, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.5e-08,'cm^3/(mol*s)'), n=6.21, Ea=(1629,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 243, label = "CH3CH2OO_r3 + HO2_r12 <=> CH3CH2OOH_p + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(4.5e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1391, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0, Ea=(-1391,'cal/mol'), T0=(1,'K')), rank = 5, - shortDesc = u"""Taken from Klippenstein_Glarborg2016""", + shortDesc = """Taken from Klippenstein_Glarborg2016""", ) entry( index = 244, label = "CH3C(O)OO_r3 + HO2_r12 <=> CH3C(O)OOH_p + O2", degeneracy = 1.0, - kinetics = Arrhenius(A=(1.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(-1950, 'cal/mol'), T0=(1, 'K')), + kinetics = Arrhenius(A=(1.2e+11,'cm^3/(mol*s)'), n=0, Ea=(-1950,'cal/mol'), T0=(1,'K')), rank = 1, - shortDesc = u"""Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", + shortDesc = """Taken from Klippenstein_Glarborg2016, Experimental, original source: doi 10.1063/1.1748524""", ) entry( index = 245, label = "C3H3-2 + H2 <=> C3H4 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.056, 'cm^3/(mol*s)'), - n = 3.503, - Ea = (15.039, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.056,'cm^3/(mol*s)'), n=3.503, Ea=(15.039,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', ), referenceType = "theory", rank = 4, 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 """, ) @@ -4952,24 +3722,19 @@ index = 246, label = "C3H3 + H2 <=> C3H4-1 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.07496, 'cm^3/(mol*s)'), - n = 3.944, - Ea = (16.255, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(0.07496,'cm^3/(mol*s)'), n=3.944, Ea=(16.255,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', ), referenceType = "theory", rank = 4, 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 """, ) @@ -4978,24 +3743,19 @@ index = 247, label = "C3H4 + H <=> H2 + C3H3-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (196.3, 'cm^3/(mol*s)'), - n = 3.47, - Ea = (3.214, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(196.3,'cm^3/(mol*s)'), n=3.47, Ea=(3.214,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', ), referenceType = "theory", rank = 4, 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 """, ) @@ -5004,24 +3764,19 @@ index = 248, label = "C3H4-1 + H <=> H2 + C3H3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (14.13, 'cm^3/(mol*s)'), - n = 3.852, - Ea = (3.502, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(14.13,'cm^3/(mol*s)'), n=3.852, Ea=(3.502,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Narendrapurapu, B. S.', 'Simmonett, A. C.', 'Schaefer, H. F.', 'Miller, J. A.', 'Klippenstein, S. J.'], - title = 'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', - journal = 'The Journal of Physical Chemistry A', - volume = '115 (49)', - pages = '14209-14214', - year = '2011', + authors = [b'Narendrapurapu, B. S.', b'Simmonett, A. C.', b'Schaefer, H. F.', b'Miller, J. A.', b'Klippenstein, S. J.'], + title = b'Combustion Chemistry: Important Features of the C3H5 Potential Energy Surface, Including Allyl Radical, Propargyl + H2, Allene + H, and Eight Transition States', + journal = b'The Journal of Physical Chemistry A', + volume = b'115 (49)', + pages = b'14209-14214', + year = b'2011', ), referenceType = "theory", rank = 4, 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 """, ) @@ -5030,10 +3785,10 @@ index = 249, label = "C4H4 + CH3_r3 <=> CH4p + 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')), + kinetics = Arrhenius(A=(9.24,'cm^3/(mol*s)'), n=3.335, Ea=(7.75,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation """, @@ -5043,15 +3798,10 @@ index = 250, label = "C4H4 + H <=> H2 + C4H3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.092e+06, 'cm^3/(mol*s)'), - n = 2.211, - Ea = (7.181, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.092e+06,'cm^3/(mol*s)'), n=2.211, Ea=(7.181,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation """, @@ -5061,15 +3811,10 @@ index = 251, label = "C4H6-5 + CH3_r3 <=> CH4p + C4H5-4_p", degeneracy = 2.0, - kinetics = Arrhenius( - A = (14.26, 'cm^3/(mol*s)'), - n = 3.317, - Ea = (6.61, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(14.26,'cm^3/(mol*s)'), n=3.317, Ea=(6.61,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation """, @@ -5079,15 +3824,10 @@ index = 252, label = "C4H6-5 + H <=> H2 + C4H5-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.867e+06, 'cm^3/(mol*s)'), - n = 2.242, - Ea = (5.318, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.867e+06,'cm^3/(mol*s)'), n=2.242, Ea=(5.318,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation """, @@ -5097,15 +3837,10 @@ index = 253, label = "C4H6 + CH3_r3 <=> CH4p + CHCCHCH3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (29.41, 'cm^3/(mol*s)'), - n = 3.184, - Ea = (5.529, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(29.41,'cm^3/(mol*s)'), n=3.184, Ea=(5.529,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation """, @@ -5115,15 +3850,10 @@ index = 254, label = "C4H6 + H <=> H2 + C4H5-5", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.501e+06, 'cm^3/(mol*s)'), - n = 2.027, - Ea = (4.069, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(8.501e+06,'cm^3/(mol*s)'), n=2.027, Ea=(4.069,'kcal/mol'), T0=(1,'K')), rank = 5, longDesc = -u""" +""" TST calculation based on the CBS-QB3 level of theory with 1D hinder rotoer consideration Jim Chu's calculation """, @@ -5133,24 +3863,19 @@ index = 255, label = "C3H4 + OH <=> H2O + C3H3-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (12560, 'cm^3/(mol*s)'), - n = 2.794, - Ea = (0.153, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(12560,'cm^3/(mol*s)'), n=2.794, Ea=(0.153,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Zador, J.', 'Miller, J. A.'], - title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + authors = [b'Zador, J.', b'Miller, J. A.'], + title = b'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = b'Proceedings of the Combustion Institute', + volume = b'35 (1)', + pages = b'181-188', + year = b'2015', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, ) @@ -5159,24 +3884,19 @@ index = 256, label = "C3H4-1 + OH <=> H2O + C3H3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (33830, 'cm^3/(mol*s)'), - n = 2.802, - Ea = (0.933, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(33830,'cm^3/(mol*s)'), n=2.802, Ea=(0.933,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Zador, J.', 'Miller, J. A.'], - title = 'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', - journal = 'Proceedings of the Combustion Institute', - volume = '35 (1)', - pages = '181-188', - year = '2015', + authors = [b'Zador, J.', b'Miller, J. A.'], + title = b'Adventures on the C3H5O potential energy surface: OH + propyne, OH + allene and related reactions', + journal = b'Proceedings of the Combustion Institute', + volume = b'35 (1)', + pages = b'181-188', + year = b'2015', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" UCCSD(T)-F12b/cc-pVQZ-F12//M06-2X/6-311++G(d,p) """, ) @@ -5185,24 +3905,19 @@ index = 257, label = "C7H8 + OH <=> H2O + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (130169, 'cm^3/(mol*s)'), - n = 2.28048, - Ea = (-572.972, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(130169,'cm^3/(mol*s)'), n=2.28048, Ea=(-572.972,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5211,24 +3926,19 @@ index = 258, label = "C7H8-2 + OH <=> H2O + C7H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (277.731, 'cm^3/(mol*s)'), - n = 2.99789, - Ea = (1245.72, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(277.731,'cm^3/(mol*s)'), n=2.99789, Ea=(1245.72,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5237,24 +3947,19 @@ index = 259, label = "C7H8-3 + OH <=> H2O + C7H7-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (819.665, 'cm^3/(mol*s)'), - n = 3.09594, - Ea = (1507.71, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(819.665,'cm^3/(mol*s)'), n=3.09594, Ea=(1507.71,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5263,24 +3968,19 @@ index = 260, label = "C7H8-4 + OH <=> H2O + C7H7-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (763.895, 'cm^3/(mol*s)'), - n = 3.10443, - Ea = (1688.65, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(763.895,'cm^3/(mol*s)'), n=3.10443, Ea=(1688.65,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5289,24 +3989,19 @@ index = 261, label = "C7H8-3 + H <=> H2 + C7H7-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.16e+06, 'cm^3/(mol*s)'), - n = 2.44202, - Ea = (9052.88, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.16e+06,'cm^3/(mol*s)'), n=2.44202, Ea=(9052.88,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5315,24 +4010,19 @@ index = 262, label = "C7H8-4 + H <=> H2 + C7H7-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.57e+06, 'cm^3/(mol*s)'), - n = 2.40693, - Ea = (9440.52, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.57e+06,'cm^3/(mol*s)'), n=2.40693, Ea=(9440.52,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5341,24 +4031,19 @@ index = 263, label = "C7H8 + O_rad <=> HO + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.00788, 'cm^3/(mol*s)'), - n = 4.29278, - Ea = (11250.7, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.29278, Ea=(11250.7,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5367,24 +4052,19 @@ index = 264, label = "C7H8-2 + O_rad <=> HO + C7H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.71418, 'cm^3/(mol*s)'), - n = 3.64569, - Ea = (21743.3, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.71418,'cm^3/(mol*s)'), n=3.64569, Ea=(21743.3,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5393,24 +4073,19 @@ index = 265, label = "C7H8-3 + O_rad <=> HO + C7H7-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.02029, 'cm^3/(mol*s)'), - n = 3.64209, - Ea = (22208.2, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.02029,'cm^3/(mol*s)'), n=3.64209, Ea=(22208.2,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5419,24 +4094,19 @@ index = 266, label = "C7H8-4 + O_rad <=> HO + C7H7-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.79741, 'cm^3/(mol*s)'), - n = 3.6191, - Ea = (22697.5, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.79741,'cm^3/(mol*s)'), n=3.6191, Ea=(22697.5,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5445,24 +4115,19 @@ index = 267, label = "C7H8 + CH3_r3 <=> CH4p + C7H7_p", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.07e+06, 'cm^3/(mol*s)'), - n = 2.26764, - Ea = (4392.37, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.07e+06,'cm^3/(mol*s)'), n=2.26764, Ea=(4392.37,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5471,24 +4136,19 @@ index = 268, label = "C7H8-2 + CH3_r3 <=> CH4p + C7H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.21e+07, 'cm^3/(mol*s)'), - n = 1.81483, - Ea = (14155.6, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.21e+07,'cm^3/(mol*s)'), n=1.81483, Ea=(14155.6,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5497,24 +4157,19 @@ index = 269, label = "C7H8-3 + CH3_r3 <=> CH4p + C7H7-3_p", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.11e+08, 'cm^3/(mol*s)'), - n = 1.80464, - Ea = (14389, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.11e+08,'cm^3/(mol*s)'), n=1.80464, Ea=(14389,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5523,24 +4178,19 @@ index = 270, label = "C7H8-4 + CH3_r3 <=> CH4p + C7H7-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.05e+08, 'cm^3/(mol*s)'), - n = 1.81188, - Ea = (14672.5, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(1.05e+08,'cm^3/(mol*s)'), n=1.81188, Ea=(14672.5,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5549,24 +4199,19 @@ index = 271, label = "C7H8 + HO2_r3 <=> H2O2 + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.55836, 'cm^3/(mol*s)'), - n = 3.80712, - Ea = (7395.74, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.55836,'cm^3/(mol*s)'), n=3.80712, Ea=(7395.74,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5575,24 +4220,19 @@ index = 272, 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'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(91.4407,'cm^3/(mol*s)'), n=3.28308, Ea=(14233.3,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5601,24 +4241,19 @@ index = 273, 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'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(197.267,'cm^3/(mol*s)'), n=3.28482, Ea=(14542.4,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5627,24 +4262,19 @@ index = 274, label = "C7H8-4 + HO2_r3 <=> H2O2 + C7H7-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (204.902, 'cm^3/(mol*s)'), - n = 3.30806, - Ea = (14723.9, 'cal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(204.902,'cm^3/(mol*s)'), n=3.30806, Ea=(14723.9,'cal/mol'), T0=(1,'K')), reference = Article( - authors = ['Li, S.-H.', 'Guo, J.-J.', 'Li, R.', 'Wang, F.', 'Li, X.-Y.'], - title = 'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '120 (20)', - pages = '3424-3432', - year = '2016', + authors = [b'Li, S.-H.', b'Guo, J.-J.', b'Li, R.', b'Wang, F.', b'Li, X.-Y.'], + title = b'Theoretical Prediction of Rate Constants for Hydrogen Abstraction by OH, H, O, CH3, and HO2 Radicals from Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'120 (20)', + pages = b'3424-3432', + year = b'2016', ), referenceType = "theory", rank = 4, longDesc = -u""" +""" G4//B3LYP/6-31G(2df,p) """, ) @@ -5653,24 +4283,19 @@ index = 275, label = "C6H6 + H <=> H2 + C6H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.57e+08, 'cm^3/(mol*s)'), - n = 1.88, - Ea = (14.839, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(4.57e+08,'cm^3/(mol*s)'), n=1.88, Ea=(14.839,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', ), referenceType = "theory", rank = 5, longDesc = -u""" +""" G3(MP2,CC)//B3LYP """, ) @@ -5679,24 +4304,19 @@ index = 276, label = "C12H8 + H <=> H2 + C12H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.27e+08, 'cm^3/(mol*s)'), - n = 1.71, - Ea = (16.236, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.27e+08,'cm^3/(mol*s)'), n=1.71, Ea=(16.236,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Violi, A.', 'Truong, T. N.', 'Sarofim, A. F.'], - title = 'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', - journal = 'The Journal of Physical Chemistry A', - volume = '108 (22)', - pages = '4846-4852', - year = '2004', + authors = [b'Violi, A.', b'Truong, T. N.', b'Sarofim, A. F.'], + title = b'Kinetics of Hydrogen Abstraction Reactions from Polycyclic Aromatic Hydrocarbons by H Atoms', + journal = b'The Journal of Physical Chemistry A', + volume = b'108 (22)', + pages = b'4846-4852', + year = b'2004', ), referenceType = "theory", rank = 9, longDesc = -u""" +""" B3LYP structural and vibrational information with BH&HLYP corrected barrier """, ) @@ -5705,24 +4325,19 @@ index = 277, label = "C6H6 + OH <=> H2O + C6H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.88e-20, 'cm^3/(molecule*s)'), - n = 2.683, - Ea = (0.7333, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.88e-20,'cm^3/(molecule*s)'), n=2.683, Ea=(0.7333,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Seta, T.', 'Nakajima, M.', 'Miyoshi, A.'], - title = 'High-Temperature Reactions of OH Radicals with Benzene and Toluene', - journal = 'The Journal of Physical Chemistry A', - volume = '110 (15)', - pages = '5081-5090', - year = '2006', + authors = [b'Seta, T.', b'Nakajima, M.', b'Miyoshi, A.'], + title = b'High-Temperature Reactions of OH Radicals with Benzene and Toluene', + journal = b'The Journal of Physical Chemistry A', + volume = b'110 (15)', + pages = b'5081-5090', + year = b'2006', ), referenceType = "theory", rank = 1, longDesc = -u""" +""" CBS-QB3 + Exp. """, ) @@ -5731,24 +4346,19 @@ index = 278, label = "C6H6 + CH3_r3 <=> CH4p + C6H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.07e-21, 'cm^3/(molecule*s)'), - n = 2.88, - Ea = (13.332, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.07e-21,'cm^3/(molecule*s)'), n=2.88, Ea=(13.332,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Mai, T. V. T.', 'Ratkiewicz, A.', 'Duong, M. v.', 'Huynh, L. K.'], - title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = 'Chemical Physics Letters', - volume = '646', - pages = '102-109', - year = '2016', + authors = [b'Mai, T. V. T.', b'Ratkiewicz, A.', b'Duong, M. v.', b'Huynh, L. K.'], + title = b'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = b'Chemical Physics Letters', + volume = b'646', + pages = b'102-109', + year = b'2016', ), referenceType = "theory", rank = 5, 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) """, ) @@ -5757,24 +4367,19 @@ index = 279, label = "C6H6 + C2H5 <=> C2H6 + C6H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (2.62e-22, 'cm^3/(molecule*s)'), - n = 3.11, - Ea = (18.66, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(2.62e-22,'cm^3/(molecule*s)'), n=3.11, Ea=(18.66,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Mai, T. V. T.', 'Ratkiewicz, A.', 'Duong, M. v.', 'Huynh, L. K.'], - title = 'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', - journal = 'Chemical Physics Letters', - volume = '646', - pages = '102-109', - year = '2016', + authors = [b'Mai, T. V. T.', b'Ratkiewicz, A.', b'Duong, M. v.', b'Huynh, L. K.'], + title = b'Direct ab initio study of the C6H6+CH3/C2H5=C6H5+CH4/C2H6 reactions', + journal = b'Chemical Physics Letters', + volume = b'646', + pages = b'102-109', + year = b'2016', ), referenceType = "theory", rank = 5, 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) """, ) @@ -5783,24 +4388,19 @@ index = 280, label = "C10H8 + H <=> H2 + C10H7", degeneracy = 4.0, - kinetics = Arrhenius( - A = (3.91e+08, 'cm^3/(mol*s)'), - n = 1.84, - Ea = (14.973, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(3.91e+08,'cm^3/(mol*s)'), n=1.84, Ea=(14.973,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', ), referenceType = "theory", rank = 5, longDesc = -u""" +""" G3(MP2,CC)//B3LYP """, ) @@ -5809,24 +4409,19 @@ index = 281, label = "C10H8-2 + H <=> H2 + C10H7-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (4.04e+08, 'cm^3/(mol*s)'), - n = 1.83, - Ea = (14.98, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(4.04e+08,'cm^3/(mol*s)'), n=1.83, Ea=(14.98,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', ), referenceType = "theory", rank = 5, longDesc = -u""" +""" G3(MP2,CC)//B3LYP """, ) @@ -5835,24 +4430,19 @@ index = 282, label = "C6H5 + H2 <=> C6H6 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (16900, 'cm^3/(mol*s)'), - n = 2.63, - Ea = (4.559, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(16900,'cm^3/(mol*s)'), n=2.63, Ea=(4.559,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', ), referenceType = "theory", rank = 5, longDesc = -u""" +""" G3(MP2,CC)//B3LYP """, ) @@ -5861,24 +4451,19 @@ index = 283, label = "C10H7 + H2 <=> C10H8 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (15800, 'cm^3/(mol*s)'), - n = 2.63, - Ea = (4.107, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(15800,'cm^3/(mol*s)'), n=2.63, Ea=(4.107,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', ), referenceType = "theory", rank = 5, longDesc = -u""" +""" G3(MP2,CC)//B3LYP """, ) @@ -5887,24 +4472,19 @@ index = 284, label = "C10H7-2 + H2 <=> C10H8-2 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (18400, 'cm^3/(mol*s)'), - n = 2.61, - Ea = (4.446, 'kcal/mol'), - T0 = (1, 'K'), - ), + kinetics = Arrhenius(A=(18400,'cm^3/(mol*s)'), n=2.61, Ea=(4.446,'kcal/mol'), T0=(1,'K')), reference = Article( - authors = ['Semenikhin, A. S.', 'Savchenkova, A. S.', 'Chechet, I. V.', 'Matveev, S. G.', 'Liu, Z.', 'Frenklach, M.', 'Mebel, A. M.'], - title = 'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', - journal = 'Physical Chemistry Chemical Physics', - volume = '19 (37)', - pages = '25401-25413', - year = '2017', + authors = [b'Semenikhin, A. S.', b'Savchenkova, A. S.', b'Chechet, I. V.', b'Matveev, S. G.', b'Liu, Z.', b'Frenklach, M.', b'Mebel, A. M.'], + title = b'Rate constants for H abstraction from benzo(a)pyrene and chrysene: a theoretical study', + journal = b'Physical Chemistry Chemical Physics', + volume = b'19 (37)', + pages = b'25401-25413', + year = b'2017', ), referenceType = "theory", rank = 5, longDesc = -u""" +""" G3(MP2,CC)//B3LYP """, ) @@ -5913,18 +4493,11 @@ index = 285, label = "H2 + O_rad <=> HO + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (96.0228, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(96.0228,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""Dean, A. M. [118]""", + shortDesc = """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_atom_triplet @@ -5935,18 +4508,11 @@ 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'), - ), + 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]""", + shortDesc = """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 @@ -5957,18 +4523,11 @@ 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'), - ), + 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]""", + shortDesc = """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 @@ -5979,18 +4538,11 @@ 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'), - ), + 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]""", + shortDesc = """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 @@ -6001,18 +4553,11 @@ 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'), - ), + 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]""", + shortDesc = """Estimate [W.H. Green]""", longDesc = -u""" +""" Converted to training reaction from rate rule: X_H;O2b """, ) @@ -6021,18 +4566,11 @@ index = 290, 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'), - ), + 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)""", + shortDesc = """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. @@ -6054,21 +4592,14 @@ ) entry( - index = 292, + index = 291, label = "OH_p23 + C3H8 <=> H2O + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (900000, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.74047, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(900000,'cm^3/(mol*s)'), n=2, Ea=(-4.74047,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (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 @@ -6089,21 +4620,14 @@ ) entry( - index = 293, + index = 292, label = "OH_p23 + iC4H10b <=> H2O + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+06, 'cm^3/(mol*s)'), - n = 1.9, - Ea = (-6.07098, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+06,'cm^3/(mol*s)'), n=1.9, Ea=(-6.07098,'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.""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", 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 @@ -6120,21 +4644,14 @@ ) entry( - index = 294, + index = 293, label = "C2H6 + O_rad <=> HO + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (5700, 'cm^3/(mol*s)'), - n = 3.05, - Ea = (46.4424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5700,'cm^3/(mol*s)'), n=3.05, Ea=(46.4424,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6150,21 +4667,14 @@ ) entry( - index = 295, + index = 294, label = "C3H8 + O_rad <=> HO + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (47800, 'cm^3/(mol*s)'), - n = 2.71, - Ea = (57.4045, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(47800,'cm^3/(mol*s)'), n=2.71, Ea=(57.4045,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6181,21 +4691,14 @@ ) entry( - index = 296, + index = 295, label = "iC4H10b + O_rad <=> HO + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (383000, 'cm^3/(mol*s)'), - n = 2.41, - Ea = (61.9232, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(383000,'cm^3/(mol*s)'), n=2.41, Ea=(61.9232,'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.""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", 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. @@ -6215,21 +4718,14 @@ ) entry( - index = 297, + index = 296, 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'), - ), + 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.""", + shortDesc = """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. @@ -6248,21 +4744,14 @@ ) entry( - index = 298, + index = 297, label = "HO2_r3 + C3H8 <=> H2O2 + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.6e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (73.9982, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(5.6e+12,'cm^3/(mol*s)'), n=0, Ea=(73.9982,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6278,21 +4767,14 @@ ) entry( - index = 299, + index = 298, label = "HO2_r3 + iC4H10b <=> H2O2 + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.8e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (66.9984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.8e+12,'cm^3/(mol*s)'), n=0, Ea=(66.9984,'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.""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", 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. @@ -6305,21 +4787,14 @@ ) entry( - index = 300, + index = 299, label = "CH3O-2 + C2H6 <=> CH4O-2 + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.162e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.162e+11,'cm^3/(mol*s)'), n=0, Ea=(29.288,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6335,21 +4810,14 @@ ) entry( - index = 301, + index = 300, label = "CH3O-2 + C3H8 <=> CH4O-2 + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.1e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (36.0818, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.1e+11,'cm^3/(mol*s)'), n=0, Ea=(36.0818,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6365,21 +4833,14 @@ ) entry( - index = 302, + index = 301, label = "CH3O-2 + iC4H10b <=> CH4O-2 + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.9e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (40.6005, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.9e+10,'cm^3/(mol*s)'), n=0, Ea=(40.6005,'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.""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", 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. @@ -6392,21 +4853,14 @@ ) entry( - index = 303, + index = 302, label = "C2H6 + O2 <=> HO2_r12 + C2H5", degeneracy = 12.0, - kinetics = Arrhenius( - A = (8.4e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (212.38, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8.4e+13,'cm^3/(mol*s)'), n=0, Ea=(212.38,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6422,21 +4876,14 @@ ) entry( - index = 304, + index = 303, label = "C3H8 + O2 <=> HO2_r12 + C3H7", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.8e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (201.711, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.8e+13,'cm^3/(mol*s)'), n=0, Ea=(201.711,'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. (changed to per H)""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels. (changed to per H)""", 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. @@ -6452,21 +4899,14 @@ ) entry( - index = 305, + index = 304, label = "iC4H10b + O2 <=> HO2_r12 + C4H9-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.4e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (192.715, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(192.715,'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.""", + shortDesc = """Curran et al. [8] Rate expressions for H atom abstraction from fuels.""", 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. @@ -6479,21 +4919,14 @@ ) entry( - index = 306, + index = 305, label = "H2 + O2 <=> HO2_r12 + H", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.9e+14, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (236.982, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (800, 'K'), - ), + kinetics = Arrhenius(A=(2.9e+14,'cm^3/(mol*s)','*|/',5), n=0, Ea=(236.982,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(800,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -6512,21 +4945,14 @@ ) entry( - index = 307, + index = 306, label = "H2 + C2H3 <=> C2H4 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9460, 'cm^3/(mol*s)'), - n = 2.56, - Ea = (21.0455, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(9460,'cm^3/(mol*s)'), n=2.56, Ea=(21.0455,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(3000,'K')), rank = 6, - shortDesc = u"""Knyazev et al. [119] Transition state theory.""", + shortDesc = """Knyazev et al. [119] Transition state theory.""", 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. @@ -6535,21 +4961,14 @@ ) entry( - index = 308, + index = 307, label = "H2 + C2H <=> C2H2 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.08e+13, 'cm^3/(mol*s)', '*|/', 3.16), - n = 0, - Ea = (9.07928, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+13,'cm^3/(mol*s)','*|/',3.16), n=0, Ea=(9.07928,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Baulch et al. [94] literature review.""", + shortDesc = """Baulch et al. [94] literature review.""", 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. @@ -6572,21 +4991,14 @@ ) entry( - index = 309, + index = 308, label = "H2 + C6H5 <=> C6H6 + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (57200, 'cm^3/(mol*s)'), - n = 2.43, - Ea = (26.2755, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (5000, 'K'), - ), + kinetics = Arrhenius(A=(57200,'cm^3/(mol*s)'), n=2.43, Ea=(26.2755,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(5000,'K')), rank = 6, - shortDesc = u"""Mebel et al. [122] Transition state theory.""", + shortDesc = """Mebel et al. [122] Transition state theory.""", 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. @@ -6595,21 +5007,14 @@ ) entry( - index = 310, + index = 309, label = "H2 + HCO_r3 <=> CH2O + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.8e+06, 'cm^3/(mol*s)', '*|/', 5), - n = 2, - Ea = (204.765, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.8e+06,'cm^3/(mol*s)','*|/',5), n=2, Ea=(204.765,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -6628,21 +5033,14 @@ ) entry( - index = 311, + index = 310, 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'), - ), + 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.""", + shortDesc = """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. @@ -6663,21 +5061,14 @@ ) entry( - index = 312, + index = 311, label = "H2 + OH <=> H2O_p + H_p", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.82e+09, 'cm^3/(mol*s)'), - n = 1.21, - Ea = (83.9729, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (200, 'K'), - Tmax = (2400, 'K'), - ), + kinetics = Arrhenius(A=(1.82e+09,'cm^3/(mol*s)'), n=1.21, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(200,'K'), Tmax=(2400,'K')), rank = 6, - shortDesc = u"""Isaacson [123] Transition state theory.""", + shortDesc = """Isaacson [123] Transition state theory.""", 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. @@ -6694,41 +5085,27 @@ ) entry( - index = 313, + index = 312, 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'), - ), + 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.""", + shortDesc = """Jodkowski et al. [100] ab initio calculations.""", longDesc = -u""" +""" Converted to training reaction from rate rule: H2;O_rad/NonDeC """, ) entry( - index = 314, + index = 313, label = "CH4b + O2 <=> HO2_p23 + CH3_p1", degeneracy = 8.0, - kinetics = Arrhenius( - A = (7.94e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - Ea = (237.777, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(7.94e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(237.777,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = """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. @@ -6750,21 +5127,14 @@ ) entry( - index = 315, + index = 314, 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'), - ), + 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.""", + shortDesc = """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. @@ -6783,21 +5153,14 @@ ) entry( - index = 316, + index = 315, label = "C3H7 + CH4b <=> C3H8 + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.000724, 'cm^3/(mol*s)', '*|/', 2), - n = 4.4, - Ea = (45.1454, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(0.000724,'cm^3/(mol*s)','*|/',2), n=4.4, Ea=(45.1454,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [91] literature review.""", + shortDesc = """Tsang et al. [91] literature review.""", 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. @@ -6817,21 +5180,14 @@ ) entry( - index = 317, + index = 316, label = "C2H + CH4b <=> C2H2 + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.812e+12, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.812e+12,'cm^3/(mol*s)','*|/',10), n=0, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -6853,21 +5209,14 @@ ) entry( - index = 318, + index = 317, 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'), - ), + 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]""", + shortDesc = """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 @@ -6878,21 +5227,14 @@ ) entry( - index = 319, + index = 318, label = "HCO_r3 + CH4b <=> CH2O + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (7280, 'cm^3/(mol*s)', '*|/', 5), - n = 2.85, - Ea = (143.302, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(7280,'cm^3/(mol*s)','*|/',5), n=2.85, Ea=(143.302,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -6911,21 +5253,14 @@ ) entry( - index = 320, + index = 319, label = "CH4b + C2H3O <=> C2H4O + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2172, 'cm^3/(mol*s)', '*|/', 5), - n = 2.88, - Ea = (155.826, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2172,'cm^3/(mol*s)','*|/',5), n=2.88, Ea=(155.826,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """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. @@ -6944,21 +5279,14 @@ ) entry( - index = 321, + index = 320, 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'), - ), + 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.""", + shortDesc = """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. @@ -6967,21 +5295,14 @@ ) entry( - index = 322, + index = 321, label = "CH3O-2 + CH4b <=> CH4O-2 + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00062, 'cm^3/(mol*s)'), - n = 5, - Ea = (23.3467, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=5, Ea=(23.3467,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + shortDesc = """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. CH4 + CH3O --> CH3 + CH3OH The calculated reverse rate constants are in good agreement with experiment. (Rxn. -R3 in paper) @@ -6994,21 +5315,14 @@ ) entry( - index = 323, + index = 322, label = "HO2_r3 + CH4b <=> H2O2 + CH3_p1", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.812e+11, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (77.7387, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.812e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(77.7387,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -7027,21 +5341,14 @@ ) entry( - index = 324, + index = 323, label = "C2H + C2H6 <=> C2H2 + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.612e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(3.612e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -7062,21 +5369,14 @@ ) entry( - index = 325, + index = 324, label = "C6H5 + C2H6 <=> C6H6 + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (2.088e+11, 'cm^3/(mol*s)', '*|/', 2.35), - n = 0, - Ea = (18.577, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (565, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.088e+11,'cm^3/(mol*s)','*|/',2.35), n=0, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(565,'K'), Tmax=(1000,'K')), rank = 5, - shortDesc = u"""Park et al. [126]""", + shortDesc = """Park et al. [126]""", 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. @@ -7091,21 +5391,14 @@ ) entry( - index = 326, + index = 325, label = "HCO_r3 + C2H6 <=> CH2O + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (46920, 'cm^3/(mol*s)', '*|/', 5), - n = 2.72, - Ea = (159.996, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(46920,'cm^3/(mol*s)','*|/',5), n=2.72, Ea=(159.996,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -7124,21 +5417,14 @@ ) entry( - index = 327, + index = 326, label = "C2H3O + C2H6 <=> C2H4O + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (18120, 'cm^3/(mol*s)', '*|/', 5), - n = 2.75, - Ea = (172.52, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(18120,'cm^3/(mol*s)','*|/',5), n=2.75, Ea=(172.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang et al. [89] literature review.""", + shortDesc = """Tsang et al. [89] literature review.""", 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. @@ -7158,21 +5444,14 @@ ) entry( - index = 328, + index = 327, label = "OH_p23 + CH3CHO_r1 <=> H2O + C2H3O-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.551e+06, 'cm^3/(mol*s)'), - n = 2.2, - Ea = (18.3785, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (295, 'K'), - Tmax = (600, 'K'), - ), + kinetics = Arrhenius(A=(1.551e+06,'cm^3/(mol*s)'), n=2.2, Ea=(18.3785,'kJ/mol'), T0=(1,'K'), Tmin=(295,'K'), Tmax=(600,'K')), rank = 6, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", + shortDesc = """Taylor et al. [127] Transition state theory.""", 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?) @@ -7183,21 +5462,14 @@ ) entry( - index = 329, + index = 328, label = "CH4O + CH3_r3 <=> CH4p + CH3O_p1", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000615, 'cm^3/(mol*s)'), - n = 4.9, - Ea = (28.1165, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000615,'cm^3/(mol*s)'), n=4.9, Ea=(28.1165,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + shortDesc = """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. CH3OH + CH3 --> CH2OH + CH4 The calculated rate constants are in good agreement with experiment. (Rxn. R4 in paper) @@ -7210,21 +5482,14 @@ ) entry( - index = 330, + index = 329, label = "OH_p23 + CH4O <=> H2O + CH3O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (24420, 'cm^3/(mol*s)'), - n = 2.8, - Ea = (-1.75728, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(24420,'cm^3/(mol*s)'), n=2.8, Ea=(-1.75728,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + shortDesc = """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. CH3OH + OH --> CH2OH + H2O The calculated rate constants are in good agreement with experiment. (Rxn. R6 in paper) @@ -7238,21 +5503,14 @@ ) entry( - index = 331, + index = 330, label = "CH2 + C3H8 <=> CH3 + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.51, 'cm^3/(mol*s)', '*|/', 10), - n = 3.46, - Ea = (31.2545, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.51,'cm^3/(mol*s)','*|/',10), n=3.46, Ea=(31.2545,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -7271,21 +5529,14 @@ ) entry( - index = 332, + index = 331, label = "CH3O + C3H8 <=> CH4O + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (60.4, 'cm^3/(mol*s)', '*|/', 5), - n = 2.95, - Ea = (50.1243, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(60.4,'cm^3/(mol*s)','*|/',5), n=2.95, Ea=(50.1243,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -7312,21 +5563,14 @@ ) entry( - index = 333, + index = 332, label = "C2H3 + C3H8 <=> C2H4 + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1020, 'cm^3/(mol*s)', '*|/', 10), - n = 3.1, - Ea = (36.9029, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1020,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(36.9029,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -7348,21 +5592,14 @@ ) entry( - index = 334, + index = 333, label = "C2H + C3H8 <=> C2H2 + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -7385,21 +5622,14 @@ ) entry( - index = 335, + index = 334, label = "HCO_r3 + C3H8 <=> CH2O + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.08e+07, 'cm^3/(mol*s)', '*|/', 3), - n = 1.9, - Ea = (170.958, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)','*|/',3), n=1.9, Ea=(170.958,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -7420,21 +5650,14 @@ ) entry( - index = 336, + index = 335, label = "C2H3O + C3H8 <=> C2H4O + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.3e+06, 'cm^3/(mol*s)', '*|/', 3), - n = 2, - Ea = (183.482, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5.3e+06,'cm^3/(mol*s)','*|/',3), n=2, Ea=(183.482,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -7455,21 +5678,14 @@ ) entry( - index = 337, + index = 336, label = "CH2 + iC4H10b <=> CH3 + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.09e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (20.5434, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.09e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(20.5434,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", longDesc = -u""" +""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH2 --> tert-C4H9 + CH3 @@ -7492,21 +5708,14 @@ ) entry( - index = 338, + index = 337, label = "C2H3 + iC4H10b <=> C2H4 + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.904, 'cm^3/(mol*s)', '*|/', 5), - n = 3.46, - Ea = (10.8784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(0.904,'cm^3/(mol*s)','*|/',5), n=3.46, Ea=(10.8784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", longDesc = -u""" +""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H3 --> tert-C4H9 + C2H4 @@ -7529,21 +5738,14 @@ ) entry( - index = 339, + index = 338, label = "C2H + iC4H10b <=> C2H2 + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.62e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.62e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", longDesc = -u""" +""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + C2H --> tert-C4H9 + C2H2 @@ -7567,21 +5769,14 @@ ) entry( - index = 340, + index = 339, label = "HCO_r3 + iC4H10b <=> CH2O + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (34300, 'cm^3/(mol*s)', '*|/', 5), - n = 2.5, - Ea = (175.477, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',5), n=2.5, Ea=(175.477,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", longDesc = -u""" +""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + HCO --> tert-C4H9 + CH2O @@ -7606,21 +5801,14 @@ ) entry( - index = 341, + index = 340, label = "C2H3O + iC4H10b <=> C2H4O + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (34300, 'cm^3/(mol*s)', '*|/', 10), - n = 2.5, - Ea = (188.001, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(34300,'cm^3/(mol*s)','*|/',10), n=2.5, Ea=(188.001,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", longDesc = -u""" +""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. Iso-C4H10 + CH3CO --> tert-C4H9 + CH3CHO @@ -7642,21 +5830,14 @@ ) entry( - index = 342, + index = 341, label = "C2H4 + O2 <=> HO2_r12 + C2H3", degeneracy = 8.0, - kinetics = Arrhenius( - A = (1.4336e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (251.082, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.4336e+14,'cm^3/(mol*s)'), n=0, Ea=(251.082,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Hua, Ruscic, and Wang 2005, transition state theory.""", + shortDesc = """Hua, Ruscic, and Wang 2005, transition state theory.""", longDesc = -u""" +""" FORMER RATES [89] Tsang, W.; Hampson, R.F. J. Phys. Chem. Ref. Data 1986, 15, 1087. C2H4 + O2 --> C2H3 + HO2 C.D.W divided original rate expression by 4, to get rate expression per H atom. @@ -7687,21 +5868,14 @@ ) entry( - index = 343, + index = 342, label = "C2H4 + O_rad <=> HO + C2H3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.512e+07, 'cm^3/(mol*s)'), - n = 1.91, - Ea = (116.399, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (290, 'K'), - Tmax = (1510, 'K'), - ), + kinetics = Arrhenius(A=(1.512e+07,'cm^3/(mol*s)'), n=1.91, Ea=(116.399,'kJ/mol'), T0=(1,'K'), Tmin=(290,'K'), Tmax=(1510,'K')), rank = 6, - shortDesc = u"""Mahmud et al. [128] Transition state theory""", + shortDesc = """Mahmud et al. [128] Transition state theory""", 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. @@ -7710,21 +5884,14 @@ ) entry( - index = 344, + index = 343, 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'), - ), + 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.""", + shortDesc = """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. @@ -7745,21 +5912,14 @@ ) entry( - index = 345, + index = 344, 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'), - ), + 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.""", + shortDesc = """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. @@ -7780,21 +5940,14 @@ ) entry( - index = 346, + index = 345, label = "C3H6-2 + O_rad <=> HO + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.02e+10, 'cm^3/(mol*s)', '*|/', 3), - n = 0.7, - Ea = (116.943, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.02e+10,'cm^3/(mol*s)','*|/',3), n=0.7, Ea=(116.943,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = """Tsang [93] literature review.""", longDesc = -u""" +""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + O --> CH3C=CH2 + OH @@ -7822,21 +5975,14 @@ ) entry( - index = 347, + index = 346, label = "H + C3H6-2 <=> H2 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (409000, 'cm^3/(mol*s)', '*|/', 4), - n = 2.5, - Ea = (40.9614, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(409000,'cm^3/(mol*s)','*|/',4), n=2.5, Ea=(40.9614,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = """Tsang [93] literature review.""", longDesc = -u""" +""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + H --> CH3C=CH2 + H2 @@ -7859,21 +6005,14 @@ ) entry( - index = 348, + index = 347, label = "CH3_p23 + C3H6-2 <=> CH4b + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.842, 'cm^3/(mol*s)', '*|/', 6), - n = 3.5, - Ea = (87.1946, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(87.1946,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = """Tsang [93] literature review.""", longDesc = -u""" +""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + CH3 --> CH3C=CH2 + CH4 @@ -7895,21 +6034,14 @@ ) entry( - index = 349, + index = 348, label = "C2H3 + C3H6-2 <=> C2H4 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.842, 'cm^3/(mol*s)', '*|/', 6), - n = 3.5, - Ea = (40.4593, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(0.842,'cm^3/(mol*s)','*|/',6), n=3.5, Ea=(40.4593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = """Tsang [93] literature review.""", longDesc = -u""" +""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + C2H3 --> CH3C=CH2 + C2H4 @@ -7932,21 +6064,14 @@ ) entry( - index = 350, + index = 349, label = "C2H + C3H6-2 <=> C2H2 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = """Tsang [93] literature review.""", longDesc = -u""" +""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + C2H --> CH3C=CH2 + C2H2 @@ -7965,21 +6090,14 @@ ) entry( - index = 351, + index = 350, label = "OH_p23 + C3H6-2 <=> H2O + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.11e+06, 'cm^3/(mol*s)', '*|/', 2), - n = 2, - Ea = (109.704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.11e+06,'cm^3/(mol*s)','*|/',2), n=2, Ea=(109.704,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [93] literature review.""", + shortDesc = """Tsang [93] literature review.""", longDesc = -u""" +""" [93] Tsang, W. J. Phys. Chem. Ref. Data 1991, 20, 221. CH3CH=CH2 + OH --> CH3C=CH2 + H2O @@ -8004,21 +6122,14 @@ ) entry( - index = 352, + index = 351, 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'), - ), + 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.""", + shortDesc = """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. @@ -8039,21 +6150,14 @@ ) entry( - index = 353, + index = 352, label = "C2H2 + C2H5 <=> C2H6 + C2H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.72e+11, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (174.389, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.72e+11,'cm^3/(mol*s)','*|/',5), n=0, Ea=(174.389,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -8072,21 +6176,14 @@ ) entry( - index = 354, + index = 353, label = "OH_p23 + C2H2 <=> H2O + C2H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (14500, 'cm^3/(mol*s)', '*|/', 10), - n = 2.68, - Ea = (213.593, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14500,'cm^3/(mol*s)','*|/',10), n=2.68, Ea=(213.593,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -8105,21 +6202,14 @@ ) entry( - index = 355, + index = 354, 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'), - ), + 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.""", + shortDesc = """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. @@ -8128,21 +6218,14 @@ ) entry( - index = 356, + index = 355, 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'), - ), + 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.""", + shortDesc = """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 @@ -8153,21 +6236,14 @@ ) entry( - index = 357, + index = 356, 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'), - ), + 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]""", + shortDesc = """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 @@ -8178,21 +6254,14 @@ ) entry( - index = 358, + index = 357, label = "OH_p23 + C6H6 <=> H2O + C6H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.632e+08, 'cm^3/(mol*s)', '*|/', 2), - n = 1.42, - Ea = (124.516, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (400, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.632e+08,'cm^3/(mol*s)','*|/',2), n=1.42, Ea=(124.516,'kJ/mol'), T0=(1,'K'), Tmin=(400,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = """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. @@ -8215,21 +6284,14 @@ ) entry( - index = 359, + index = 358, label = "CH2O + O2 <=> HO2_r12 + HCO_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (9.36e+07, 'cm^3/(mol*s)'), - n = 2.05, - Ea = (158.699, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2200, 'K'), - ), + kinetics = Arrhenius(A=(9.36e+07,'cm^3/(mol*s)'), n=2.05, Ea=(158.699,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2200,'K')), rank = 6, - shortDesc = u"""Michael et al. [132] Transition state theory.""", + shortDesc = """Michael et al. [132] Transition state theory.""", 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. @@ -8238,21 +6300,14 @@ ) entry( - index = 360, + index = 359, label = "CH2O + O_rad <=> HO + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.16e+11, 'cm^3/(mol*s)', '*|/', 2), - n = 0.57, - Ea = (11.5478, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2200, 'K'), - ), + kinetics = Arrhenius(A=(4.16e+11,'cm^3/(mol*s)','*|/',2), n=0.57, Ea=(11.5478,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2200,'K')), rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = """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. @@ -8274,21 +6329,14 @@ ) entry( - index = 361, + index = 360, label = "CH2 + CH2O <=> CH3 + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.04e+09, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(6.04e+09,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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 @@ -8310,21 +6358,14 @@ ) entry( - index = 362, + index = 361, label = "CH3_p23 + CH2O <=> CH4b + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.78e-08, 'cm^3/(mol*s)', '*|/', 1.58), - n = 6.1, - Ea = (8.24248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(7.78e-08,'cm^3/(mol*s)','*|/',1.58), n=6.1, Ea=(8.24248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Baulch et al. [94] literature review.""", + shortDesc = """Baulch et al. [94] literature review.""", 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. @@ -8347,21 +6388,14 @@ ) entry( - index = 363, + index = 362, label = "CH2O + C2H5 <=> C2H6 + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5500, 'cm^3/(mol*s)', '*|/', 5), - n = 2.81, - Ea = (24.5182, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5500,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -8382,21 +6416,14 @@ ) entry( - index = 364, + index = 363, label = "CH2O + C3H7 <=> C3H8 + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.08e+11, 'cm^3/(mol*s)', '*|/', 2.5), - n = 0, - Ea = (29.1206, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+11,'cm^3/(mol*s)','*|/',2.5), n=0, Ea=(29.1206,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", 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. @@ -8419,21 +6446,14 @@ ) entry( - index = 365, + index = 364, label = "CH2O + C4H9-4 <=> iC4H10b + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.26e+09, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (14.895, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(3.26e+09,'cm^3/(mol*s)','*|/',5), n=0, Ea=(14.895,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", 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. @@ -8458,21 +6478,14 @@ ) entry( - index = 366, + index = 365, label = "C2H3 + CH2O <=> C2H4 + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5420, 'cm^3/(mol*s)', '*|/', 5), - n = 2.81, - Ea = (24.5182, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(5420,'cm^3/(mol*s)','*|/',5), n=2.81, Ea=(24.5182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -8493,21 +6506,14 @@ ) entry( - index = 367, + index = 366, label = "CH2O + C2H3O <=> C2H4O + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.81e+11, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - Ea = (54.0573, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.81e+11,'cm^3/(mol*s)','*|/',10), n=0, Ea=(54.0573,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -8526,21 +6532,14 @@ ) entry( - index = 368, + index = 367, label = "OH_p23 + CH2O <=> H2O + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.44e+09, 'cm^3/(mol*s)', '*|/', 5), - n = 1.18, - Ea = (-1.8828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (3000, 'K'), - ), + kinetics = Arrhenius(A=(3.44e+09,'cm^3/(mol*s)','*|/',5), n=1.18, Ea=(-1.8828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K')), rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = """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. @@ -8562,21 +6561,14 @@ ) entry( - index = 369, + index = 368, label = "CH2O + CH3O-2 <=> CH4O-2 + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.02e+11, 'cm^3/(mol*s)', '*|/', 3), - n = 0, - Ea = (12.4683, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.02e+11,'cm^3/(mol*s)','*|/',3), n=0, Ea=(12.4683,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -8597,21 +6589,14 @@ ) entry( - index = 370, + index = 369, label = "HO2_r3 + CH2O <=> H2O2 + HCO_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (41200, 'cm^3/(mol*s)'), - n = 2.5, - Ea = (42.7186, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (641, 'K'), - Tmax = (1600, 'K'), - ), + kinetics = Arrhenius(A=(41200,'cm^3/(mol*s)'), n=2.5, Ea=(42.7186,'kJ/mol'), T0=(1,'K'), Tmin=(641,'K'), Tmax=(1600,'K')), rank = 10, - shortDesc = u"""Eiteneer et al. [133] literature review.""", + shortDesc = """Eiteneer et al. [133] literature review.""", 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. @@ -8620,21 +6605,14 @@ ) entry( - index = 371, + index = 370, label = "C2H4O + O2 <=> HO2_r12 + C2H3O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.02e+13, 'cm^3/(mol*s)', '*|/', 10), - n = 0, - Ea = (163.804, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (1100, 'K'), - ), + kinetics = Arrhenius(A=(6.02e+13,'cm^3/(mol*s)','*|/',10), n=0, Ea=(163.804,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1100,'K')), rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = """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. @@ -8658,21 +6636,14 @@ ) entry( - index = 372, + index = 371, label = "C2H4O + O_rad <=> HO + C2H3O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5e+12, 'cm^3/(mol*s)', '*|/', 2), - n = 0, - Ea = (7.48936, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5e+12,'cm^3/(mol*s)','*|/',2), n=0, Ea=(7.48936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 10, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = """Warnatz [134] literature review""", longDesc = -u""" +""" [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3CHO + O --> CH3CO + OH @@ -8681,21 +6652,14 @@ ) entry( - index = 373, + index = 372, 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'), - ), + 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""", + shortDesc = """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 @@ -8704,21 +6668,14 @@ ) entry( - index = 374, + index = 373, 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'), - ), + 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.""", + shortDesc = """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. @@ -8742,21 +6699,14 @@ ) entry( - index = 375, + index = 374, label = "C3H5 + C2H4O <=> C3H6 + C2H3O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.6e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (30.1666, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (790, 'K'), - Tmax = (810, 'K'), - ), + kinetics = Arrhenius(A=(7.6e+11,'cm^3/(mol*s)'), n=0, Ea=(30.1666,'kJ/mol'), T0=(1,'K'), Tmin=(790,'K'), Tmax=(810,'K')), rank = 11, - shortDesc = u"""Loser et al. [135] bond strength-bond length method.""", + shortDesc = """Loser et al. [135] bond strength-bond length method.""", longDesc = -u""" +""" [135] Loser, U.; Scherzer, K.; Weber, K. Z. Phys. Chem. (Leipzig) 1989, 270, 237. CH3CHO + CH2CH=CH2 --> CH3CO + CH3CH=CH2 @@ -8765,21 +6715,14 @@ ) entry( - index = 376, + index = 375, label = "C2H3 + C2H4O <=> C2H4 + C2H3O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (8.13e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (15.3971, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (480, 'K'), - Tmax = (520, 'K'), - ), + kinetics = Arrhenius(A=(8.13e+10,'cm^3/(mol*s)'), n=0, Ea=(15.3971,'kJ/mol'), T0=(1,'K'), Tmin=(480,'K'), Tmax=(520,'K')), rank = 11, - shortDesc = u"""Scherzer et al. [136] bond energy-bond order method.""", + shortDesc = """Scherzer et al. [136] bond energy-bond order method.""", longDesc = -u""" +""" [136] Scherzer, K.; Loser, U.; Stiller, W. Z. Phys. Chem. 1987, 27, 300. CH3CHO + C2H3 --> CH3CO + C2H4 @@ -8788,21 +6731,14 @@ ) entry( - index = 377, + index = 376, label = "OH_p23 + 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'), - ), + 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 = 6, - shortDesc = u"""Taylor et al. [127] Transition state theory.""", + shortDesc = """Taylor et al. [127] Transition state theory.""", 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. @@ -8817,21 +6753,14 @@ ) entry( - index = 378, + index = 377, label = "HO2_r3 + C2H4O <=> H2O2 + C2H3O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.01e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (49.8733, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (900, 'K'), - Tmax = (1200, 'K'), - ), + kinetics = Arrhenius(A=(3.01e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(49.8733,'kJ/mol'), T0=(1,'K'), Tmin=(900,'K'), Tmax=(1200,'K')), rank = 10, - shortDesc = u"""Baulch et al. [95] literature review.""", + shortDesc = """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. @@ -8854,21 +6783,14 @@ ) entry( - index = 379, + index = 378, 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'), - ), + 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.""", + shortDesc = """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 @@ -8880,21 +6802,14 @@ ) entry( - index = 380, + index = 379, 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'), - ), + 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')), rank = 6, - shortDesc = u"""Karach et al. [138] Transition state theory.""", + shortDesc = """Karach et al. [138] Transition state theory.""", 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. @@ -8903,21 +6818,14 @@ ) entry( - index = 381, + index = 380, 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'), - ), + 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.""", + shortDesc = """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. @@ -8944,21 +6852,14 @@ ) entry( - index = 382, + index = 381, 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'), - ), + 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.""", + shortDesc = """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. @@ -8967,21 +6868,14 @@ ) entry( - index = 383, + index = 382, 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'), - ), + 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.""", + shortDesc = """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. @@ -9000,21 +6894,14 @@ ) entry( - index = 384, + index = 383, 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'), - ), + 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.""", + shortDesc = """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. @@ -9033,21 +6920,14 @@ ) entry( - index = 385, + index = 384, label = "H2O + HCO_r3 <=> CH2O + OH_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.36e+08, 'cm^3/(mol*s)', '*|/', 5), - n = 1.35, - Ea = (120.792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(2.36e+08,'cm^3/(mol*s)','*|/',5), n=1.35, Ea=(120.792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [89] literature review.""", + shortDesc = """Tsang [89] literature review.""", 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. @@ -9066,21 +6946,14 @@ ) entry( - index = 386, + index = 385, 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'), - ), + 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.""", + shortDesc = """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 @@ -9091,21 +6964,14 @@ ) entry( - index = 387, + index = 386, label = "CH4O-2 + O_rad <=> HO + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+13, 'cm^3/(mol*s)', '*|/', 2.51), - n = 0, - Ea = (21.3227, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)','*|/',2.51), n=0, Ea=(21.3227,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1000,'K')), rank = 10, - shortDesc = u"""Warnatz [134] literature review""", + shortDesc = """Warnatz [134] literature review""", longDesc = -u""" +""" [134] Warnatz, J. Rate coefficeints in the C/H/O system. In Combustion Chemistry, 1984; pp 197. CH3OH + O --> CH3O + OH @@ -9114,21 +6980,14 @@ ) entry( - index = 388, + index = 387, label = "CH2 + CH4O-2 <=> CH3 + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14.4, 'cm^3/(mol*s)', '*|/', 3), - n = 3.1, - Ea = (29.037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = """Tsang [90] literature review.""", longDesc = -u""" +""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + CH2 --> CH3O + CH3 @@ -9154,21 +7013,14 @@ ) entry( - index = 389, + index = 388, label = "CH4O-2 + CH3_r3 <=> CH4p + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00037, 'cm^3/(mol*s)'), - n = 4.7, - Ea = (24.1835, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.00037,'cm^3/(mol*s)'), n=4.7, Ea=(24.1835,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""Jodkowski et al. [100] ab initio calculations.""", + shortDesc = """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 + CH3 --> CH3O + CH4 (Rxn. R3 from paper) @@ -9179,21 +7031,14 @@ ) entry( - index = 390, + index = 389, label = "CH4O-2 + C2H5 <=> C2H6 + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14.4, 'cm^3/(mol*s)', '*|/', 3), - n = 3.1, - Ea = (37.405, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',3), n=3.1, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = """Tsang [90] literature review.""", longDesc = -u""" +""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H5 --> CH3O + C2H6 @@ -9219,21 +7064,14 @@ ) entry( - index = 391, + index = 390, label = "CH4O-2 + C3H7 <=> C3H8 + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14.5, 'cm^3/(mol*s)', '*|/', 5), - n = 3.1, - Ea = (43.2207, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14.5,'cm^3/(mol*s)','*|/',5), n=3.1, Ea=(43.2207,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [91] literature review.""", + shortDesc = """Tsang [91] literature review.""", longDesc = -u""" +""" [91] Tsang, W. J. Phys. Chem. Ref. Data 1988, 17, 887. CH3OH + iso-C3H7 --> CH3O + C3H8 @@ -9260,21 +7098,14 @@ ) entry( - index = 392, + index = 391, label = "CH4O-2 + C4H9-4 <=> iC4H10b + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1510, 'cm^3/(mol*s)', '*|/', 10), - n = 1.8, - Ea = (39.1622, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1510,'cm^3/(mol*s)','*|/',10), n=1.8, Ea=(39.1622,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [92] literature review.""", + shortDesc = """Tsang [92] literature review.""", longDesc = -u""" +""" [92] Tsang, W. J. Phys. Chem. Ref. Data 1990, 19, 1. CH3OH + tert-C4H9 --> CH3O + iso-C4H10 @@ -9300,21 +7131,14 @@ ) entry( - index = 393, + index = 392, label = "C2H3 + CH4O-2 <=> C2H4 + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14.4, 'cm^3/(mol*s)', '*|/', 10), - n = 3.1, - Ea = (29.037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(14.4,'cm^3/(mol*s)','*|/',10), n=3.1, Ea=(29.037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = """Tsang [90] literature review.""", longDesc = -u""" +""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H3 --> CH3O + C2H4 @@ -9336,21 +7160,14 @@ ) entry( - index = 394, + index = 393, label = "C2H + CH4O-2 <=> C2H2 + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.21e+12, 'cm^3/(mol*s)', '*|/', 5), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2500, 'K'), - ), + kinetics = Arrhenius(A=(1.21e+12,'cm^3/(mol*s)','*|/',5), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), rank = 10, - shortDesc = u"""Tsang [90] literature review.""", + shortDesc = """Tsang [90] literature review.""", longDesc = -u""" +""" [90] Tsang, W. J. Phys. Chem. Ref. Data 1987, 16, 471. CH3OH + C2H --> CH3O + C2H2 @@ -9372,21 +7189,14 @@ ) entry( - index = 395, + index = 394, 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'), - ), + 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.""", + shortDesc = """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) @@ -9397,21 +7207,14 @@ ) entry( - index = 396, + index = 395, label = "H2O2 + C4H9O <=> C4H10O + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.76, 'cm^3/(mol*s)'), - n = 3.16, - Ea = (3.138, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.76,'cm^3/(mol*s)'), n=3.16, Ea=(3.138,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH2CH2OH = nButanol + HO2 @@ -9435,21 +7238,14 @@ ) entry( - index = 397, + index = 396, label = "H2O2 + C4H9O-2 <=> C4H10O-2 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.35, 'cm^3/(mol*s)'), - n = 3.42, - Ea = (5.98312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.35,'cm^3/(mol*s)'), n=3.42, Ea=(5.98312,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH2CH2OH = nButanol + HO2 @@ -9473,21 +7269,14 @@ ) entry( - index = 398, + index = 397, label = "H2O2 + C4H9O-3 <=> C4H10O-3 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.629, 'cm^3/(mol*s)'), - n = 3.52, - Ea = (6.73624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.629,'cm^3/(mol*s)'), n=3.52, Ea=(6.73624,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*CHCH2OH = nButanol + HO2 @@ -9511,21 +7300,14 @@ ) entry( - index = 399, + index = 398, label = "H2O2 + C4H9O-4 <=> C4H10O-4 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.97, 'cm^3/(mol*s)'), - n = 3.39, - Ea = (7.3132, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.97,'cm^3/(mol*s)'), n=3.39, Ea=(7.3132,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH2*CHOH = nButanol + HO2 @@ -9549,21 +7331,14 @@ ) entry( - index = 400, + index = 399, label = "H2O2 + C4H9O-5 <=> C4H10O-5 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (11.5, 'cm^3/(mol*s)'), - n = 2.94, - Ea = (1.92464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(11.5,'cm^3/(mol*s)'), n=2.94, Ea=(1.92464,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + *CH2CH2CH[OH]CH3 = 2-Butanol + HO2 @@ -9579,21 +7354,14 @@ ) entry( - index = 401, + index = 400, label = "H2O2 + C4H9O-6 <=> C4H10O-6 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.75, 'cm^3/(mol*s)'), - n = 2.91, - Ea = (-1.71544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.75,'cm^3/(mol*s)'), n=2.91, Ea=(-1.71544,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3*CHCH[OH]CH3 = 2-Butanol + HO2 @@ -9609,21 +7377,14 @@ ) entry( - index = 402, + index = 401, label = "H2O2 + C4H9O-7 <=> C4H10O-7 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (34.6, 'cm^3/(mol*s)'), - n = 3.05, - Ea = (4.26768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(34.6,'cm^3/(mol*s)'), n=3.05, Ea=(4.26768,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2*C[OH]CH3 = 2-Butanol + HO2 @@ -9639,21 +7400,14 @@ ) entry( - index = 403, + index = 402, label = "H2O2 + C4H9O-12 <=> C4H10O-12 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.611, 'cm^3/(mol*s)'), - n = 3.53, - Ea = (6.35968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.611,'cm^3/(mol*s)'), n=3.53, Ea=(6.35968,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + CH3CH2CH[OH]*CH2 = 2-Butanol + HO2 @@ -9669,21 +7423,14 @@ ) entry( - index = 404, + index = 403, label = "H2O2 + C4H9O-9 <=> C4H10O-9 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.42, 'cm^3/(mol*s)'), - n = 3.53, - Ea = (6.52704, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.42,'cm^3/(mol*s)'), n=3.53, Ea=(6.52704,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections H2O2 + HOC[*CH2][CH3][CH3] = tert-Butanol + HO2 @@ -9699,41 +7446,27 @@ ) entry( - index = 405, + index = 404, label = "HO2_r3 + HO2_r12 <=> H2O2 + O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.75e+10, 'cm^3/(mol*s)'), - n = 0, - Ea = (-13.7026, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.75e+10,'cm^3/(mol*s)'), n=0, Ea=(-13.7026,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", + shortDesc = """[8] Curran's estimation in reaction type 13, RO2 + HO2 --> RO2H + O2""", longDesc = -u""" +""" Converted to training reaction from rate rule: Orad_O_H;O_rad/NonDeO """, ) entry( - index = 406, + index = 405, label = "CH2O + C4H7 <=> C4H8 + HCO_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.1226, 'cm^3/(mol*s)'), - n = 3.95, - Ea = (51.1285, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.1226,'cm^3/(mol*s)'), n=3.95, Ea=(51.1285,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/o HR corrections CH2O + H2C=C[*CH2][CH3] = HCO + H2C=C[CH3]2 @@ -9758,21 +7491,14 @@ ) entry( - index = 407, + index = 406, label = "C4H9O-10 + C3H8 <=> C4H10O-10 + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.822e-06, 'cm^3/(mol*s)'), - n = 5.11, - Ea = (29.8373, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.822e-06,'cm^3/(mol*s)'), n=5.11, Ea=(29.8373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. InChI=1/C3H8/c1-3-2/h3H2,1-2H3 (external symmetry number = 2, spin multiplicity = 1) @@ -9788,21 +7514,14 @@ ) entry( - index = 408, + index = 407, label = "C4H10O-11 + C3H7 <=> C3H8 + C4H9O-11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.12e-06, 'cm^3/(mol*s)'), - n = 5.06, - Ea = (20.4598, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.12e-06,'cm^3/(mol*s)'), n=5.06, Ea=(20.4598,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -9818,21 +7537,14 @@ ) entry( - index = 409, + index = 408, label = "C4H9O-12 + C4H8 <=> C4H10O-12 + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (5.034e-05, 'cm^3/(mol*s)'), - n = 4.89, - Ea = (18.0749, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.034e-05,'cm^3/(mol*s)'), n=4.89, Ea=(18.0749,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -9848,21 +7560,14 @@ ) entry( - index = 410, + index = 409, label = "C4H9O-10 + C4H8 <=> C4H10O-10 + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (8.64e-05, 'cm^3/(mol*s)'), - n = 4.52, - Ea = (6.10864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.64e-05,'cm^3/(mol*s)'), n=4.52, Ea=(6.10864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -9878,21 +7583,14 @@ ) entry( - index = 411, + index = 410, label = "C4H9O-11 + C4H8 <=> C4H10O-11 + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (2.946e-05, 'cm^3/(mol*s)'), - n = 5.07, - Ea = (15.3134, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.946e-05,'cm^3/(mol*s)'), n=5.07, Ea=(15.3134,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -9908,21 +7606,14 @@ ) entry( - index = 412, + index = 411, label = "C4H8 + C4H9O-13 <=> C4H10O-13 + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.498, 'cm^3/(mol*s)'), - n = 3.74, - Ea = (6.0668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.498,'cm^3/(mol*s)'), n=3.74, Ea=(6.0668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -9938,21 +7629,14 @@ ) entry( - index = 413, + index = 412, label = "C4H9O-12 + C3H6 <=> C4H10O-12 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0001008, 'cm^3/(mol*s)'), - n = 4.75, - Ea = (17.2799, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0001008,'cm^3/(mol*s)'), n=4.75, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -9972,21 +7656,14 @@ ) entry( - index = 414, + index = 413, label = "C4H9O-10 + C3H6 <=> C4H10O-10 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.92e-06, 'cm^3/(mol*s)'), - n = 4.98, - Ea = (13.3051, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.92e-06,'cm^3/(mol*s)'), n=4.98, Ea=(13.3051,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10006,21 +7683,14 @@ ) entry( - index = 415, + index = 414, label = "C4H9O-11 + C3H6 <=> C4H10O-11 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.33e-06, 'cm^3/(mol*s)'), - n = 4.97, - Ea = (15.2298, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.33e-06,'cm^3/(mol*s)'), n=4.97, Ea=(15.2298,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10036,21 +7706,14 @@ ) entry( - index = 416, + index = 415, label = "C3H6 + C4H9O-13 <=> C4H10O-13 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.357, 'cm^3/(mol*s)'), - n = 3.9, - Ea = (7.57304, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.357,'cm^3/(mol*s)'), n=3.9, Ea=(7.57304,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 3 to get per-H value. InChI=1/C3H6/c1-3-2/h3H,1H2,2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10066,21 +7729,14 @@ ) entry( - index = 417, + index = 416, label = "C4H9O-12 + C2H6 <=> C4H10O-12 + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.926e-05, 'cm^3/(mol*s)'), - n = 5.28, - Ea = (32.5515, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.926e-05,'cm^3/(mol*s)'), n=5.28, Ea=(32.5515,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) @@ -10100,21 +7756,14 @@ ) entry( - index = 418, + index = 417, label = "C4H10O-10 + C2H5 <=> C2H6 + C4H9O-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.41e-05, 'cm^3/(mol*s)'), - n = 4.83, - Ea = (18.2841, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.41e-05,'cm^3/(mol*s)'), n=4.83, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10134,21 +7783,14 @@ ) entry( - index = 419, + index = 418, label = "C4H10O-11 + C2H5 <=> C2H6 + C4H9O-11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8.5e-06, 'cm^3/(mol*s)'), - n = 5.01, - Ea = (20.9618, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.5e-06,'cm^3/(mol*s)'), n=5.01, Ea=(20.9618,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10164,21 +7806,14 @@ ) entry( - index = 420, + index = 419, label = "C4H9O-13 + C2H6 <=> C4H10O-13 + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.03042, 'cm^3/(mol*s)'), - n = 4.52, - Ea = (18.4854, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.03042,'cm^3/(mol*s)'), n=4.52, Ea=(18.4854,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C2H6/c1-2/h1-2H3 (external symmetry number = 6, spin multiplicity = 1) @@ -10194,21 +7829,14 @@ ) entry( - index = 421, + index = 420, label = "C2H3 + C4H10O-10 <=> C2H4 + C4H9O-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.49, 'cm^3/(mol*s)'), - n = 3.33, - Ea = (2.63592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.49,'cm^3/(mol*s)'), n=3.33, Ea=(2.63592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10228,21 +7856,14 @@ ) entry( - index = 422, + index = 421, label = "C3H8O + C3H5-2 <=> C3H6-2 + C3H7O", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.33e-05, 'cm^3/(mol*s)'), - n = 4.87, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.33e-05,'cm^3/(mol*s)'), n=4.87, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10258,21 +7879,14 @@ ) entry( - index = 423, + index = 422, label = "C4H10O-11 + C3H5-2 <=> C3H6-2 + C4H9O-11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0256, 'cm^3/(mol*s)'), - n = 4.09, - Ea = (5.48104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0256,'cm^3/(mol*s)'), n=4.09, Ea=(5.48104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10288,21 +7902,14 @@ ) entry( - index = 424, + index = 423, label = "C4H9O-12 + C3H6O <=> C4H10O-12 + C3H5O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000312, 'cm^3/(mol*s)'), - n = 4.31, - Ea = (14.1838, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000312,'cm^3/(mol*s)'), n=4.31, Ea=(14.1838,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. InChI=1/C3H6O/c1-2-3-4/h3H,2H2,1H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10318,21 +7925,14 @@ ) entry( - index = 425, + index = 424, label = "C4H10O-10 + C3H5O <=> C3H6O + C4H9O-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000485, 'cm^3/(mol*s)'), - n = 4.37, - Ea = (40.4174, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000485,'cm^3/(mol*s)'), n=4.37, Ea=(40.4174,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10348,21 +7948,14 @@ ) entry( - index = 426, + index = 425, label = "C4H10O-11 + C3H5O <=> C3H6O + C4H9O-11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00368, 'cm^3/(mol*s)'), - n = 4.02, - Ea = (33.1373, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.00368,'cm^3/(mol*s)'), n=4.02, Ea=(33.1373,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 2 to get per-H value. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10378,21 +7971,14 @@ ) entry( - index = 427, + index = 426, label = "H + C4H8O <=> H2 + C4H7O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.08e+07, 'cm^3/(mol*s)'), - n = 1.84, - Ea = (12.6775, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.08e+07,'cm^3/(mol*s)'), n=1.84, Ea=(12.6775,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -10408,21 +7994,14 @@ ) entry( - index = 428, + index = 427, label = "C4H8 + C3H5O-2 <=> C3H6O-2 + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.512e-07, 'cm^3/(mol*s)'), - n = 5.77, - Ea = (72.2118, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.512e-07,'cm^3/(mol*s)'), n=5.77, Ea=(72.2118,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H8/c1-4(2)3/h1H2,2-3H3 (external symmetry number = 2, spin multiplicity = 1) @@ -10438,21 +8017,14 @@ ) entry( - index = 429, + index = 428, 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'), - ), + 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""", + shortDesc = """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) @@ -10464,21 +8036,14 @@ ) entry( - index = 430, + index = 429, label = "HO2_r3 + C4H8-2 <=> H2O2 + C4H7-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.00346998, 'cm^3/(mol*s)'), - n = 4.65, - Ea = (40.9195, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00346998,'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 CBS-QB3 calculations w/o HR corrections""", + shortDesc = """SSM CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" SSM CBS-QB3 calculations w/RRHO . Pre-exponential was divided by 6 to get per-H value. InChI=1/C4H8/c1-3-4-2/h3-4H,1-2H3/b4-3+ (external symmetry number = 2, spin multiplicity = 1) @@ -10494,21 +8059,14 @@ ) entry( - index = 431, + index = 430, label = "H2O2 + C3H5-2 <=> C3H6-2 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.875, 'cm^3/(mol*s)'), - n = 3.59, - Ea = (-16.8615, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'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 527""", + shortDesc = """SSM due to lack of better value ref rate rule 527""", longDesc = -u""" +""" This rate rules matches C=C*-C + H2O2 <=> C=C-C + HO-O* Due to lack of better estimate SSM has given this node the value obtained from 2-Butene + HO2 calculations (Rate rule 527) @@ -10520,21 +8078,14 @@ ) entry( - index = 432, + index = 431, label = "H2O2 + C4H7-3 <=> C4H8-3 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.875, 'cm^3/(mol*s)'), - n = 3.59, - Ea = (-16.8615, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.875,'cm^3/(mol*s)'), n=3.59, Ea=(-16.8615,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 11, - shortDesc = u"""SSM CBS-QB3 calculations w/o HR corrections""", + shortDesc = """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. @@ -10552,21 +8103,14 @@ ) entry( - index = 433, + index = 432, 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'), - ), + 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 due to lack of better value ref rate rule 529""", + shortDesc = """SSM due to lack of better value ref rate rule 529""", 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) @@ -10581,21 +8125,14 @@ ) entry( - index = 434, + index = 433, 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'), - ), + 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""", + shortDesc = """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. @@ -10613,21 +8150,14 @@ ) entry( - index = 435, + index = 434, 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'), - ), + 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""", + shortDesc = """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) @@ -10639,21 +8169,14 @@ ) entry( - index = 436, + index = 435, 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'), - ), + 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""", + shortDesc = """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. @@ -10671,21 +8194,14 @@ ) entry( - index = 437, + index = 436, 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'), - ), + 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""", + shortDesc = """Matsugi et al 10.1021/jp1012494""", longDesc = -u""" +""" For CH4 + C2 = CH3 + C2H J. Phys. Chem. A 2010, 114, 4580-4585 @@ -10712,21 +8228,14 @@ ) entry( - index = 438, + index = 437, label = "H2O2 + C3H5O-2 <=> C3H6O-2 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, - Ea = (117.985, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations""", + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", 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 @@ -10749,21 +8258,14 @@ ) entry( - index = 439, + index = 438, label = "H2O2 + C2H3O-3 <=> C2H4O-2 + HO2_r3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0699, 'cm^3/(mol*s)', '*|/', 3), - n = 3.75, - Ea = (117.985, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0699,'cm^3/(mol*s)','*|/',3), n=3.75, Ea=(117.985,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MHS CBS-QB3 w/1dHR calculations, see node 534.""", + shortDesc = """MHS CBS-QB3 w/1dHR calculations, see node 534.""", longDesc = -u""" +""" Rxn family nodes: H2O2 + O_rad/OneDeC The rate coefficient for this node was taken from node 534 (H2O2 + InChI=1/C4H7O/c1-2-3-4-5/h3-4H,2H2,1H3) @@ -10774,21 +8276,14 @@ ) entry( - index = 440, + index = 439, 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'), - ), + 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""", + shortDesc = """MHS CBS-QB3 w/1dHR calculations""", longDesc = -u""" +""" Exact reaction: HOOH + *O-O-CH3 <=> HO-O-CH3 + HOO* Rxn family nodes: H2O2 + OOCH3 @@ -10811,21 +8306,14 @@ ) entry( - index = 441, + index = 440, label = "C4H8-4 + CH3O2 <=> CH4O2 + C4H7-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01482, 'cm^3/(mol*s)', '*|/', 3), - n = 4.313, - Ea = (33.5389, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.01482,'cm^3/(mol*s)','*|/',3), n=4.313, Ea=(33.5389,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations, w/1dHR corrections""", + shortDesc = """MRH CBS-QB3 calculations, w/1dHR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/1d hindered rotor corrections Exact reaction: CH3CH2CH=CH2 + OOCH3 = HOOCH3 + CH3CHCH=CH2 @@ -10858,21 +8346,14 @@ ) entry( - index = 442, + index = 441, 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'), - ), + 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""", + shortDesc = """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 @@ -10895,21 +8376,14 @@ ) entry( - index = 443, + index = 442, label = "HO2_r3 + C4H8O-3 <=> H2O2 + C4H7O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000191, 'cm^3/(mol*s)', '*|/', 3), - n = 4.25, - Ea = (3.38904, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.000191,'cm^3/(mol*s)','*|/',3), n=4.25, Ea=(3.38904,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MHS CBS-QB3 w/o 1dHR calculations""", + shortDesc = """MHS CBS-QB3 w/o 1dHR calculations""", 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 @@ -10925,501 +8399,326 @@ ) entry( - index = 444, + index = 443, label = "OH_p23 + C7H8 <=> H2O + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.26e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (10.8366, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.26e+13,'cm^3/(mol*s)'), n=0, Ea=(10.8366,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""Tully et al. experimental data (changed to per H)""", + shortDesc = """Tully et al. experimental data (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cb;O_pri_rad """, ) entry( - index = 445, + index = 444, label = "HO2_r3 + C7H8 <=> H2O2 + C7H7", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.96e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (58.9107, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(3.96e+11,'cm^3/(mol*s)'), n=0, Ea=(58.9107,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", + shortDesc = """Baulch et al. literature review (value for HO2 + toluene) (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cb;O_rad/NonDeO """, ) entry( - index = 446, + index = 445, label = "HO2_r3 + C8H10 <=> H2O2 + C8H9", degeneracy = 2.0, - kinetics = Arrhenius( - A = (2.66e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.66e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CbCs;O_rad/NonDeO """, ) entry( - index = 447, + index = 446, label = "HO2_r3 + C9H12 <=> H2O2 + C9H11", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.33e+11, 'cm^3/(mol*s)'), - n = 0, - Ea = (47.2792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (600, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.33e+11,'cm^3/(mol*s)'), n=0, Ea=(47.2792,'kJ/mol'), T0=(1,'K'), Tmin=(600,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", + shortDesc = """Baulch et al. literature review (value for HO2 + ethylbenzene) (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs2Cb;O_rad/NonDeO """, ) entry( - index = 448, + index = 447, label = "C7H8 + O2 <=> HO2_r12 + C7H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (3.6e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (166.147, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 6, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cb;O2b """, ) entry( - index = 449, + index = 448, label = "C8H10 + O2 <=> HO2_r12 + C8H9", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.4e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (166.147, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 11, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CbCs;O2b """, ) entry( - index = 450, + index = 449, label = "C9H12 + O2 <=> HO2_r12 + C9H11", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.2e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (166.147, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (700, 'K'), - Tmax = (1200, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+12,'cm^3/(mol*s)'), n=0, Ea=(166.147,'kJ/mol'), T0=(1,'K'), Tmin=(700,'K'), Tmax=(1200,'K')), rank = 11, - shortDesc = u"""Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", + shortDesc = """Baulch et al. literature review (value for HO2 + toluene entered here) (changed to per H)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs2Cb;O2b """, ) entry( - index = 451, + index = 450, label = "C2H6O2 + C3H7 <=> C3H8 + CH3CH2OO_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - Ea = (-35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ]Assumed to be same as for ROOH_sec""", + shortDesc = """[AJ]Assumed to be same as for ROOH_sec""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H/NonDeC """, ) entry( - index = 452, + index = 451, label = "C3H8O2 + C3H7 <=> C3H8 + C3H7O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - Ea = (-35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", + shortDesc = """[AJ]CBS-QB3 calculations with 1DHR corrections, reverse rates computed using DFT_QCI_thermo""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H/NonDeC """, ) entry( - index = 453, + index = 452, label = "C2H6O2 + C2H5 <=> C2H6 + CH3CH2OO_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - Ea = (-35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", + shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/Cs """, ) entry( - index = 454, + index = 453, label = "C3H8O2 + C2H5 <=> C2H6 + C3H7O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.51e-11, 'cm^3/(mol*s)'), - n = 6.77, - Ea = (-35.9824, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(2.51e-11,'cm^3/(mol*s)'), n=6.77, Ea=(-35.9824,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ]Assumed to be same as for C_rad/H/NonDeC""", + shortDesc = """[AJ]Assumed to be same as for C_rad/H/NonDeC""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/Cs """, ) entry( - index = 455, + index = 454, label = "C3H7O2-2 + C2H6O2 <=> C3H8O2-2 + CH3CH2OO_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.066e-14, 'cm^3/(mol*s)'), - n = 7.18, - Ea = (-22.0497, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_pri;C_rad/OOH/Cs/Cs """, ) entry( - index = 456, + index = 455, label = "C3H7O2-2 + C3H8O2 <=> C3H8O2-2 + C3H7O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.066e-14, 'cm^3/(mol*s)'), - n = 7.18, - Ea = (-22.0497, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(5.066e-14,'cm^3/(mol*s)'), n=7.18, Ea=(-22.0497,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_sec;C_rad/OOH/Cs/Cs """, ) entry( - index = 457, + index = 456, label = "C2H6O2 + C2H3O <=> C2H4O + CH3CH2OO_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0009569, 'cm^3/(mol*s)'), - n = 4.45, - Ea = (177.164, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_pri;CO_rad/NonDe """, ) entry( - index = 458, + index = 457, label = "C3H8O2 + C2H3O <=> C2H4O + C3H7O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0009569, 'cm^3/(mol*s)'), - n = 4.45, - Ea = (177.164, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(0.0009569,'cm^3/(mol*s)'), n=4.45, Ea=(177.164,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_sec;CO_rad/NonDe """, ) entry( - index = 459, + index = 458, label = "C2H6O2 + C3H5O <=> C3H6O + CH3CH2OO_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - Ea = (-8.95376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H/CO/Cs """, ) entry( - index = 460, + index = 459, label = "C3H8O2 + C3H5O <=> C3H6O + C3H7O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - Ea = (-8.95376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ] Assumed to be same as for C_rad/H2/CO""", + shortDesc = """[AJ] Assumed to be same as for C_rad/H2/CO""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H/CO/Cs """, ) entry( - index = 461, + index = 460, label = "C2H6O2 + C2H3O-2 <=> CH3CHO_r1 + CH3CH2OO_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - Ea = (-8.95376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 11, - shortDesc = u"""[AJ] Assumed to be same as for ROOH_sec""", + shortDesc = """[AJ] Assumed to be same as for ROOH_sec""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_pri;C_rad/H2/CO """, ) entry( - index = 462, + index = 461, label = "C3H8O2 + C2H3O-2 <=> CH3CHO_r1 + C3H7O2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.73e-10, 'cm^3/(mol*s)'), - n = 6.3, - Ea = (-8.95376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (500, 'K'), - Tmax = (1000, 'K'), - ), + kinetics = Arrhenius(A=(1.73e-10,'cm^3/(mol*s)'), n=6.3, Ea=(-8.95376,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(1000,'K')), rank = 6, - shortDesc = u"""[AJ] CBS-QB3 calculations with 1DHR corrections""", + shortDesc = """[AJ] CBS-QB3 calculations with 1DHR corrections""", longDesc = -u""" +""" Converted to training reaction from rate rule: ROOH_sec;C_rad/H2/CO """, ) entry( - index = 463, + index = 462, label = "C2H5S + C2H4S <=> C2H6S + C2H3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.36e-10, 'cm^3/(mol*s)'), - n = 4.56, - Ea = (89.9142, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.36e-10,'cm^3/(mol*s)'), n=4.56, Ea=(89.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", + shortDesc = """CAC CBS-QB3 calc, 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H/CsS """, ) entry( - index = 464, + index = 463, label = "C2H5 + C2H4S <=> C2H6 + C2H3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.377, 'cm^3/(mol*s)'), - n = 3.63, - Ea = (77.4877, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.377,'cm^3/(mol*s)'), n=3.63, Ea=(77.4877,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 calc, 1dhr""", + shortDesc = """CAC CBS-QB3 calc, 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: CS/H/NonDeC;C_rad/H2/Cs """, ) entry( - index = 465, + index = 464, label = "SH + C3H6S <=> H2S_r + C3H5S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (192.2, 'cm^3/(mol*s)'), - n = 3.34, - Ea = (-1.12968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(192.2,'cm^3/(mol*s)'), n=3.34, Ea=(-1.12968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CSCs;S_pri_rad """, ) entry( - index = 466, + index = 465, label = "CH3_r3 + C3H6S <=> CH4p + C3H5S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (24.2, 'cm^3/(mol*s)'), - n = 3.35, - Ea = (27.8236, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(24.2,'cm^3/(mol*s)'), n=3.35, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""CAC CBS-QB3 1dhr""", + shortDesc = """CAC CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CSCs;Cs_rad """, ) entry( - index = 467, + index = 466, label = "C3H6S-2 + CH3S <=> CH3SH_r1 + C3H5S-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0376, 'cm^3/(mol*s)'), - n = 4.57, - Ea = (16.987, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0376,'cm^3/(mol*s)'), n=4.57, Ea=(16.987,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""CAC CBS-QB3, HO approx""", + shortDesc = """CAC CBS-QB3, HO approx""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdS;S_rad/NonDeC """, ) entry( - index = 468, + index = 467, 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'), - ), + 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""", + shortDesc = """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) @@ -11433,21 +8732,14 @@ ) entry( - index = 469, + index = 468, label = "C4H10O-10 + C3H7 <=> C3H8 + C4H9O-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.35e-06, 'cm^3/(mol*s)'), - n = 4.84, - Ea = (17.8657, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.35e-06,'cm^3/(mol*s)'), n=4.84, Ea=(17.8657,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 calculations w/o HR corrections""", + shortDesc = """MRH CBS-QB3 calculations w/o HR corrections""", longDesc = -u""" +""" MRH CBS-QB3 calculations w/RRHO [MRHCBSQB3RRHO]_. InChI=1/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3 (external symmetry number = 1, spin multiplicity = 1) @@ -11467,3076 +8759,2004 @@ ) entry( - index = 470, + index = 469, label = "CHS + CH3SH_r1 <=> CH2S + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (395, 'cm^3/(mol*s)'), - n = 3.17, - Ea = (2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(395,'cm^3/(mol*s)'), n=3.17, Ea=(2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs""", + shortDesc = """Aaron Vandeputte GAVs""", longDesc = -u""" +""" Converted to training reaction from rate rule: S/H/NonDeC;CS_pri_rad """, ) entry( - index = 471, + index = 470, label = "CH2S + CH3_r3 <=> CH4p + CHS_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (166400, 'cm^3/(mol*s)'), - n = 2.3, - Ea = (-0.4184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(166400,'cm^3/(mol*s)'), n=2.3, Ea=(-0.4184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs""", + shortDesc = """Aaron Vandeputte GAVs""", longDesc = -u""" +""" Converted to training reaction from rate rule: CS_pri;C_methyl """, ) entry( - index = 472, + index = 471, label = "OH + H2S_r <=> H2O_p + SH_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.26e+08, 'cm^3/(mol*s)'), - n = 1.71, - Ea = (-2.80328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.26e+08,'cm^3/(mol*s)'), n=1.71, Ea=(-2.80328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_pri;O_pri_rad """, ) entry( - index = 473, + index = 472, label = "OH + CH3SH_r1 <=> H2O_p + 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'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(203000,'cm^3/(mol*s)'), n=2.41, Ea=(-17.531,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: S/H/NonDeC;O_pri_rad """, ) entry( - index = 474, + index = 473, label = "CH3SH_r1 + CH3O-2 <=> CH4O-2 + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.32e+06, 'cm^3/(mol*s)'), - n = 2.09, - Ea = (-1.96648, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.32e+06,'cm^3/(mol*s)'), n=2.09, Ea=(-1.96648,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: S/H/NonDeC;O_rad/NonDeC """, ) entry( - index = 475, + index = 474, label = "H2S_r + CH3O-2 <=> CH4O-2 + SH_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (41800, 'cm^3/(mol*s)'), - n = 2.44, - Ea = (4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(41800,'cm^3/(mol*s)'), n=2.44, Ea=(4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: S_pri;O_rad/NonDeC """, ) entry( - index = 476, + index = 475, label = "C2H5S + C2H4O <=> C2H6S + C2H3O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000194, 'cm^3/(mol*s)'), - n = 4.68, - Ea = (26.401, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000194,'cm^3/(mol*s)'), n=4.68, Ea=(26.401,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: CO/H/NonDe;C_rad/H/CsS """, ) entry( - index = 477, + index = 476, label = "C2H6OS + CH3_r3 <=> CH4p + C2H5OS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.512, 'cm^3/(mol*s)'), - n = 3.74, - Ea = (15.5645, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.512,'cm^3/(mol*s)'), n=3.74, Ea=(15.5645,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""CAC calculation CBS-QB3 1dhr""", + shortDesc = """CAC calculation CBS-QB3 1dhr""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/CsOS;Cs_rad """, ) entry( - index = 478, + index = 477, label = "CH2OS + CH3_r3 <=> CH4p + CHOS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.34, 'cm^3/(mol*s)'), - n = 3.51, - Ea = (-3.5564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(1.34,'cm^3/(mol*s)'), n=3.51, Ea=(-3.5564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: S/H/CO;Cs_rad """, ) entry( - index = 479, + index = 478, label = "SH + C2H6OS <=> H2S + C2H5OS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (111000, 'cm^3/(mol*s)'), - n = 2.47, - Ea = (24.9366, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(111000,'cm^3/(mol*s)'), n=2.47, Ea=(24.9366,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/CsOS;S_pri_rad """, ) entry( - index = 480, + index = 479, label = "SH + C2H4O <=> H2S + C2H3O", degeneracy = 1.0, - kinetics = Arrhenius( - A = (11900, 'cm^3/(mol*s)'), - n = 2.9, - Ea = (0.75312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(11900,'cm^3/(mol*s)'), n=2.9, Ea=(0.75312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: CO/H/NonDe;S_pri_rad """, ) entry( - index = 481, + index = 480, label = "SH + C2H4O-2 <=> H2S + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0204, 'cm^3/(mol*s)'), - n = 4.42, - Ea = (27.8236, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.0204,'cm^3/(mol*s)'), n=4.42, Ea=(27.8236,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: O/H/OneDe;S_pri_rad """, ) entry( - index = 482, + index = 481, label = "C2H4O-2 + CH3S <=> CH3SH_r1 + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.95e-06, 'cm^3/(mol*s)'), - n = 5.63, - Ea = (49.162, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.95e-06,'cm^3/(mol*s)'), n=5.63, Ea=(49.162,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 5, - shortDesc = u"""CAC calculation CBS-QB3 1dhr, F12a energy""", + shortDesc = """CAC calculation CBS-QB3 1dhr, F12a energy""", longDesc = -u""" +""" Converted to training reaction from rate rule: O/H/OneDe;S_rad/NonDeC """, ) entry( - index = 483, + index = 482, label = "NH2_p23 + C2H6 <=> NH3_r + C2H5", degeneracy = 6.0, - kinetics = Arrhenius( - A = (5.52e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (21.1707, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.52e+06,'cm^3/(mol*s)'), n=1.94, Ea=(21.1707,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction from rate rule: C_pri;NH2_rad """, ) entry( - index = 484, + index = 483, label = "CH3_p23 + C7H12 <=> CH4b + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.1016, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (55.1451, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.1016,'cm^3/(mol*s)'), n=4.24, Ea=(55.1451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_methyl """, ) entry( - index = 485, + index = 484, label = "NH2_p23 + C3H8 <=> NH3_r + C3H7", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.84e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (23.6919, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.84e+06,'cm^3/(mol*s)'), n=1.94, Ea=(23.6919,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", + shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", longDesc = -u""" +""" Converted to training reaction from rate rule: C_sec;NH2_rad """, ) entry( - index = 486, + index = 485, label = "C2H5 + C7H12 <=> C2H6 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.01176, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (38.451, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01176,'cm^3/(mol*s)'), n=4.24, Ea=(38.451,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cs """, ) entry( - index = 487, + index = 486, label = "NH2_p23 + iC4H10b <=> NH3_r + C4H9-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (24.7312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(24.7312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", + shortDesc = """Dean and Bozzelli chapter 2, estimation same as C_pri;NH2_rad""", longDesc = -u""" +""" Converted to training reaction from rate rule: C_ter;NH2_rad """, ) entry( - index = 488, + index = 487, label = "C3H7 + C7H12 <=> C3H8 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.01768, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01768,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/NonDeC """, ) entry( - index = 489, + index = 488, label = "H + NH3_r <=> H2 + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (7.2e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (48.8667, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.5, Ea=(48.8667,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction from rate rule: N3s_H;H_rad """, ) entry( - index = 490, + index = 489, label = "C4H9-4 + C7H12 <=> iC4H10b + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.00528, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (28.8696, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00528,'cm^3/(mol*s)'), n=4.24, Ea=(28.8696,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/Cs3 """, ) entry( - index = 491, + index = 490, label = "NH3_r + O_rad <=> HO + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (5.1e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (116.662, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.1e+08,'cm^3/(mol*s)'), n=1.5, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction from rate rule: N3s_H;O_atom_triplet """, ) entry( - index = 492, + index = 491, label = "C3H5 + C7H12 <=> C3H6 + C7H11", degeneracy = 16.0, - kinetics = Arrhenius( - A = (0.2016, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (92.4246, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.2016,'cm^3/(mol*s)'), n=4.24, Ea=(92.4246,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cd """, ) entry( - index = 493, + index = 492, label = "OH_p23 + NH3_r <=> H2O + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (109.424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=2, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction from rate rule: N3s_H;O_pri_rad """, ) entry( - index = 494, + index = 493, label = "C4H7-4 + C7H12 <=> C4H8-4 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.04536, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (80.542, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.04536,'cm^3/(mol*s)'), n=4.24, Ea=(80.542,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCs """, ) entry( - index = 495, + index = 494, label = "CH3_p23 + NH3_r <=> CH4b + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.43e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (86.9142, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.43e+06,'cm^3/(mol*s)'), n=1.87, Ea=(86.9142,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction from rate rule: N3s_H;C_methyl """, ) entry( - index = 496, + index = 495, label = "C5H9-5 + C7H12 <=> C5H10-3 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.007048, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (76.0233, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.007048,'cm^3/(mol*s)'), n=4.24, Ea=(76.0233,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCs2 """, ) entry( - index = 497, + index = 496, label = "C5H7-2 + C7H12 <=> C5H8-2 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.152, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (118.742, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.152,'cm^3/(mol*s)'), n=4.24, Ea=(118.742,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CdCd """, ) entry( - index = 498, + index = 497, label = "C6H9 + C7H12 <=> C6H10 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.007688, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (103.763, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.007688,'cm^3/(mol*s)'), n=4.24, Ea=(103.763,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CdCdCs """, ) entry( - index = 499, + index = 498, label = "C3H3-2 + C7H12 <=> C3H4 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.046, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (87.4038, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.046,'cm^3/(mol*s)'), n=4.24, Ea=(87.4038,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Ct """, ) entry( - index = 500, + index = 499, label = "C4H5-5 + C7H12 <=> C4H6 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.01088, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (74.5589, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01088,'cm^3/(mol*s)'), n=4.24, Ea=(74.5589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCs """, ) entry( - index = 501, + index = 500, label = "C5H7-3 + C7H12 <=> C5H8 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.004392, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (72.425, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.004392,'cm^3/(mol*s)'), n=4.24, Ea=(72.425,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCs2 """, ) entry( - index = 502, + index = 501, label = "C5H3 + C7H12 <=> C5H4 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.04616, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (79.496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.04616,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CtCt """, ) entry( - index = 503, + index = 502, label = "C6H5-2 + C7H12 <=> C6H6-2 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.001288, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (82.4248, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001288,'cm^3/(mol*s)'), n=4.24, Ea=(82.4248,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CtCtCs """, ) entry( - index = 504, + index = 503, label = "C7H7 + C7H12 <=> C7H8 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.0984, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (81.5964, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0984,'cm^3/(mol*s)'), n=4.24, Ea=(81.5964,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H2/Cb """, ) entry( - index = 505, + index = 504, label = "C8H9 + C7H12 <=> C8H10 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.02888, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (70.651, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.02888,'cm^3/(mol*s)'), n=4.24, Ea=(70.651,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/H/CbCs """, ) entry( - index = 506, + index = 505, label = "C9H11 + C7H12 <=> C9H12 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.0007816, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (72.2577, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0007816,'cm^3/(mol*s)'), n=4.24, Ea=(72.2577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;C_rad/CbCs2 """, ) entry( - index = 507, + index = 506, label = "C2H3 + C7H12 <=> C2H4 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.0952, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (5.0208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0952,'cm^3/(mol*s)'), n=4.24, Ea=(5.0208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_pri_rad """, ) entry( - index = 508, + index = 507, label = "C3H5-2 + C7H12 <=> C3H6-2 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.05376, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.05376,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/NonDeC """, ) entry( - index = 509, + index = 508, label = "C4H5-3 + C7H12 <=> C4H6-4 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.04512, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.04512,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Cd """, ) entry( - index = 510, + index = 509, label = "C6H5 + C7H12 <=> C6H6 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.1136, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.1136,'cm^3/(mol*s)'), n=4.24, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cb_rad """, ) entry( - index = 511, + index = 510, label = "C4H3 + C7H12 <=> C4H4 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.00968, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00968,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;Cd_rad/Ct """, ) entry( - index = 512, + index = 511, label = "CH3_p23 + C7H12-2 <=> CH4b + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0366, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (77.8642, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0366,'cm^3/(mol*s)'), n=4.24, Ea=(77.8642,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_methyl """, ) entry( - index = 513, + index = 512, label = "C2H5 + C7H12-2 <=> C2H6 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0032, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (61.1701, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0032,'cm^3/(mol*s)'), n=4.24, Ea=(61.1701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cs """, ) entry( - index = 514, + index = 513, label = "C3H7 + C7H12-2 <=> C3H8 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00362, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (50.208, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00362,'cm^3/(mol*s)'), n=4.24, Ea=(50.208,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/NonDeC """, ) entry( - index = 515, + index = 514, label = "C4H9-4 + C7H12-2 <=> iC4H10b + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000816, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (45.6893, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000816,'cm^3/(mol*s)'), n=4.24, Ea=(45.6893,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/Cs3 """, ) entry( - index = 516, + index = 515, label = "C3H5 + C7H12-2 <=> C3H6 + C7H11-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.05, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (115.144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.05,'cm^3/(mol*s)'), n=4.24, Ea=(115.144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cd """, ) entry( - index = 517, + index = 516, label = "C4H7-4 + C7H12-2 <=> C4H8-4 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00848, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (103.261, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00848,'cm^3/(mol*s)'), n=4.24, Ea=(103.261,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCs """, ) entry( - index = 518, + index = 517, label = "C5H9-5 + C7H12-2 <=> C5H10-3 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000996, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (98.7424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000996,'cm^3/(mol*s)'), n=4.24, Ea=(98.7424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCs2 """, ) entry( - index = 519, + index = 518, label = "C5H7-2 + C7H12-2 <=> C5H8-2 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.026, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (141.461, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.026,'cm^3/(mol*s)'), n=4.24, Ea=(141.461,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CdCd """, ) entry( - index = 520, + index = 519, label = "C6H9 + C7H12-2 <=> C6H10 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00099, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (103.345, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00099,'cm^3/(mol*s)'), n=4.24, Ea=(103.345,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CdCdCs """, ) entry( - index = 521, + index = 520, label = "C3H3-2 + C7H12-2 <=> C3H4 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0114, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (110.123, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0114,'cm^3/(mol*s)'), n=4.24, Ea=(110.123,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Ct """, ) entry( - index = 522, + index = 521, label = "C4H5-5 + C7H12-2 <=> C4H6 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00204, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (97.278, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00204,'cm^3/(mol*s)'), n=4.24, Ea=(97.278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCs """, ) entry( - index = 523, + index = 522, label = "C5H7-3 + C7H12-2 <=> C5H8 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00062, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (95.1442, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00062,'cm^3/(mol*s)'), n=4.24, Ea=(95.1442,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCs2 """, ) entry( - index = 524, + index = 523, label = "C5H3 + C7H12-2 <=> C5H4 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00788, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (79.496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00788,'cm^3/(mol*s)'), n=4.24, Ea=(79.496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CtCt """, ) entry( - index = 525, + index = 524, label = "C6H5-2 + C7H12-2 <=> C6H6-2 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001664, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (81.588, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0001664,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CtCtCs """, ) entry( - index = 526, + index = 525, label = "C7H7 + C7H12-2 <=> C7H8 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0244, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (104.315, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0244,'cm^3/(mol*s)'), n=4.24, Ea=(104.315,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H2/Cb """, ) entry( - index = 527, + index = 526, label = "C8H9 + C7H12-2 <=> C8H10 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0054, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (93.3701, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0054,'cm^3/(mol*s)'), n=4.24, Ea=(93.3701,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/H/CbCs """, ) entry( - index = 528, + index = 527, label = "C9H11 + C7H12-2 <=> C9H12 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001104, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (94.9768, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0001104,'cm^3/(mol*s)'), n=4.24, Ea=(94.9768,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;C_rad/CbCs2 """, ) entry( - index = 529, + index = 528, label = "C2H3 + C7H12-2 <=> C2H4 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0344, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (13.8072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0344,'cm^3/(mol*s)'), n=4.24, Ea=(13.8072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_pri_rad """, ) entry( - index = 530, + index = 529, label = "C3H5-2 + C7H12-2 <=> C3H6-2 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0146, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (14.644, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0146,'cm^3/(mol*s)'), n=4.24, Ea=(14.644,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/NonDeC """, ) entry( - index = 531, + index = 530, label = "C4H5-3 + C7H12-2 <=> C4H6-4 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01626, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Cd """, ) entry( - index = 532, + index = 531, label = "C6H5 + C7H12-2 <=> C6H6 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.041, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.041,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cb_rad """, ) entry( - index = 533, + index = 532, label = "C4H3 + C7H12-2 <=> C4H4 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00348, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00348,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;Cd_rad/Ct """, ) entry( - index = 534, + index = 533, label = "CH3_p23 + C7H12-3 <=> CH4b + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01452, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (32.6352, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01452,'cm^3/(mol*s)'), n=4.24, Ea=(32.6352,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_methyl """, ) entry( - index = 535, + index = 534, label = "C2H5 + C7H12-3 <=> C2H6 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001684, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (36.8192, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001684,'cm^3/(mol*s)'), n=4.24, Ea=(36.8192,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cs """, ) entry( - index = 536, + index = 535, label = "C3H7 + C7H12-3 <=> C3H8 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00254, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00254,'cm^3/(mol*s)'), n=4.24, Ea=(38.9112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/NonDeC """, ) entry( - index = 537, + index = 536, label = "C4H9-4 + C7H12-3 <=> iC4H10b + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000756, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (37.2376, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000756,'cm^3/(mol*s)'), n=4.24, Ea=(37.2376,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/Cs3 """, ) entry( - index = 538, + index = 537, label = "C3H5 + C7H12-3 <=> C3H6 + C7H11-3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02896, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (77.8224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.02896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cd """, ) entry( - index = 539, + index = 538, label = "C4H7-4 + C7H12-3 <=> C4H8-4 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0065, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (83.68, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0065,'cm^3/(mol*s)'), n=4.24, Ea=(83.68,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCs """, ) entry( - index = 540, + index = 539, label = "C5H9-5 + C7H12-3 <=> C5H10-3 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00101, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00101,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCs2 """, ) entry( - index = 541, + index = 540, label = "C5H7-2 + C7H12-3 <=> C5H8-2 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0218, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (111.713, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0218,'cm^3/(mol*s)'), n=4.24, Ea=(111.713,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CdCd """, ) entry( - index = 542, + index = 541, label = "C6H9 + C7H12-3 <=> C6H10 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0011, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (112.131, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0011,'cm^3/(mol*s)'), n=4.24, Ea=(112.131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CdCdCs """, ) entry( - index = 543, + index = 542, label = "C3H3-2 + C7H12-3 <=> C3H4 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00658, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (62.3416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00658,'cm^3/(mol*s)'), n=4.24, Ea=(62.3416,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Ct """, ) entry( - index = 544, + index = 543, label = "C4H5-5 + C7H12-3 <=> C4H6 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001558, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (66.944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001558,'cm^3/(mol*s)'), n=4.24, Ea=(66.944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCs """, ) entry( - index = 545, + index = 544, label = "C5H7-3 + C7H12-3 <=> C5H8 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000628, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000628,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCs2 """, ) entry( - index = 546, + index = 545, label = "C5H3 + C7H12-3 <=> C5H4 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00662, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (87.864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00662,'cm^3/(mol*s)'), n=4.24, Ea=(87.864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CtCt """, ) entry( - index = 547, + index = 546, label = "C6H5-2 + C7H12-3 <=> C6H6-2 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000185, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (90.3744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000185,'cm^3/(mol*s)'), n=4.24, Ea=(90.3744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CtCtCs """, ) entry( - index = 548, + index = 547, label = "C7H7 + C7H12-3 <=> C7H8 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01412, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (69.036, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01412,'cm^3/(mol*s)'), n=4.24, Ea=(69.036,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H2/Cb """, ) entry( - index = 549, + index = 548, label = "C8H9 + C7H12-3 <=> C8H10 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00412, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00412,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/H/CbCs """, ) entry( - index = 550, + index = 549, label = "C9H11 + C7H12-3 <=> C9H12 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000112, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (67.7808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000112,'cm^3/(mol*s)'), n=4.24, Ea=(67.7808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;C_rad/CbCs2 """, ) entry( - index = 551, + index = 550, label = "C2H3 + C7H12-3 <=> C2H4 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01368, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (13.3888, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01368,'cm^3/(mol*s)'), n=4.24, Ea=(13.3888,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_pri_rad """, ) entry( - index = 552, + index = 551, label = "C3H5-2 + C7H12-3 <=> C3H6-2 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0077, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (15.4808, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0077,'cm^3/(mol*s)'), n=4.24, Ea=(15.4808,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/NonDeC """, ) entry( - index = 553, + index = 552, label = "C4H5-3 + C7H12-3 <=> C4H6-4 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00646, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (45.6056, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00646,'cm^3/(mol*s)'), n=4.24, Ea=(45.6056,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Cd """, ) entry( - index = 554, + index = 553, label = "C6H5 + C7H12-3 <=> C6H6 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01626, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01626,'cm^3/(mol*s)'), n=4.24, Ea=(2.092,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cb_rad """, ) entry( - index = 555, + index = 554, label = "C4H3 + C7H12-3 <=> C4H4 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001386, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001386,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;Cd_rad/Ct """, ) entry( - index = 556, + index = 555, label = "CH3_p23 + C8H14 <=> CH4b + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0133, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (28.8278, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0133,'cm^3/(mol*s)'), n=4.24, Ea=(28.8278,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_methyl """, ) entry( - index = 557, + index = 556, label = "C2H5 + C8H14 <=> C2H6 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001164, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (25.9408, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001164,'cm^3/(mol*s)'), n=4.24, Ea=(25.9408,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cs """, ) entry( - index = 558, + index = 557, label = "C3H7 + C8H14 <=> C3H8 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00132, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (26.7776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00132,'cm^3/(mol*s)'), n=4.24, Ea=(26.7776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/NonDeC """, ) entry( - index = 559, + index = 558, label = "C4H9-4 + C8H14 <=> iC4H10b + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000298, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000298,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/Cs3 """, ) entry( - index = 560, + index = 559, label = "C3H5 + C8H14 <=> C3H6 + C8H13", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01828, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01828,'cm^3/(mol*s)'), n=4.24, Ea=(66.1072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cd """, ) entry( - index = 561, + index = 560, label = "C4H7-4 + C8H14 <=> C4H8-4 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00308, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (68.6176, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00308,'cm^3/(mol*s)'), n=4.24, Ea=(68.6176,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCs """, ) entry( - index = 562, + index = 561, label = "C5H9-5 + C8H14 <=> C5H10-3 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000362, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (68.1992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000362,'cm^3/(mol*s)'), n=4.24, Ea=(68.1992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCs2 """, ) entry( - index = 563, + index = 562, label = "C5H7-2 + C8H14 <=> C5H8-2 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00946, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (93.3032, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00946,'cm^3/(mol*s)'), n=4.24, Ea=(93.3032,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CdCd """, ) entry( - index = 564, + index = 563, label = "C6H9 + C8H14 <=> C6H10 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00036, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (92.8848, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00036,'cm^3/(mol*s)'), n=4.24, Ea=(92.8848,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CdCdCs """, ) entry( - index = 565, + index = 564, label = "C3H3-2 + C8H14 <=> C3H4 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00416, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00416,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Ct """, ) entry( - index = 566, + index = 565, label = "C4H5-5 + C8H14 <=> C4H6 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000742, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000742,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCs """, ) entry( - index = 567, + index = 566, label = "C5H7-3 + C8H14 <=> C5H8 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000226, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (53.1368, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000226,'cm^3/(mol*s)'), n=4.24, Ea=(53.1368,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCs2 """, ) entry( - index = 568, + index = 567, label = "C5H3 + C8H14 <=> C5H4 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (69.4544, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(69.4544,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CtCt """, ) entry( - index = 569, + index = 568, label = "C6H5-2 + C8H14 <=> C6H6-2 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.06e-05, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (71.128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6.06e-05,'cm^3/(mol*s)'), n=4.24, Ea=(71.128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CtCtCs """, ) entry( - index = 570, + index = 569, label = "C7H7 + C8H14 <=> C7H8 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00892, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (55.279, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00892,'cm^3/(mol*s)'), n=4.24, Ea=(55.279,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H2/Cb """, ) entry( - index = 571, + index = 570, label = "C8H9 + C8H14 <=> C8H10 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001966, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (56.0656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001966,'cm^3/(mol*s)'), n=4.24, Ea=(56.0656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/H/CbCs """, ) entry( - index = 572, + index = 571, label = "C9H11 + C8H14 <=> C9H12 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.02e-05, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (51.8816, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4.02e-05,'cm^3/(mol*s)'), n=4.24, Ea=(51.8816,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;C_rad/CbCs2 """, ) entry( - index = 573, + index = 572, label = "C2H3 + C8H14 <=> C2H4 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01254, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (3.3472, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01254,'cm^3/(mol*s)'), n=4.24, Ea=(3.3472,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_pri_rad """, ) entry( - index = 574, + index = 573, label = "C3H5-2 + C8H14 <=> C3H6-2 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00532, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00532,'cm^3/(mol*s)'), n=4.24, Ea=(4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/NonDeC """, ) entry( - index = 575, + index = 574, label = "C4H5-3 + C8H14 <=> C4H6-4 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00592, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (35.564, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00592,'cm^3/(mol*s)'), n=4.24, Ea=(35.564,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Cd """, ) entry( - index = 576, + index = 575, label = "C6H5 + C8H14 <=> C6H6 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0149, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (-7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0149,'cm^3/(mol*s)'), n=4.24, Ea=(-7.9496,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cb_rad """, ) entry( - index = 577, + index = 576, label = "C4H3 + C8H14 <=> C4H4 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00127, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (23.8488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00127,'cm^3/(mol*s)'), n=4.24, Ea=(23.8488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;Cd_rad/Ct """, ) entry( - index = 578, + index = 577, label = "CH3_p23 + C9H16 <=> CH4b + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0416, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (27.6562, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0416,'cm^3/(mol*s)'), n=4.24, Ea=(27.6562,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_methyl """, ) entry( - index = 579, + index = 578, label = "C2H5 + C9H16 <=> C2H6 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00484, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (30.5432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00484,'cm^3/(mol*s)'), n=4.24, Ea=(30.5432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cs """, ) entry( - index = 580, + index = 579, label = "C3H7 + C9H16 <=> C3H8 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00728, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00728,'cm^3/(mol*s)'), n=4.24, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/NonDeC """, ) entry( - index = 581, + index = 580, label = "C4H9-4 + C9H16 <=> iC4H10b + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.002172, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.002172,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/Cs3 """, ) entry( - index = 582, + index = 581, label = "C3H5 + C9H16 <=> C3H6 + C9H15", degeneracy = 8.0, - kinetics = Arrhenius( - A = (0.0832, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (71.5464, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0832,'cm^3/(mol*s)'), n=4.24, Ea=(71.5464,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cd """, ) entry( - index = 583, + index = 582, label = "C4H7-4 + C9H16 <=> C4H8-4 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01864, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (77.404, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01864,'cm^3/(mol*s)'), n=4.24, Ea=(77.404,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCs """, ) entry( - index = 584, + index = 583, label = "C5H9-5 + C9H16 <=> C5H10-3 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.002896, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (77.8224, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.002896,'cm^3/(mol*s)'), n=4.24, Ea=(77.8224,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCs2 """, ) entry( - index = 585, + index = 584, label = "C5H7-2 + C9H16 <=> C5H8-2 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0624, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (105.437, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0624,'cm^3/(mol*s)'), n=4.24, Ea=(105.437,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CdCd """, ) entry( - index = 586, + index = 585, label = "C6H9 + C9H16 <=> C6H10 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.003156, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (105.855, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.003156,'cm^3/(mol*s)'), n=4.24, Ea=(105.855,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CdCdCs """, ) entry( - index = 587, + index = 586, label = "C3H3-2 + C9H16 <=> C3H4 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01888, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (59.9149, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01888,'cm^3/(mol*s)'), n=4.24, Ea=(59.9149,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Ct """, ) entry( - index = 588, + index = 587, label = "C4H5-5 + C9H16 <=> C4H6 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.00448, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (60.668, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00448,'cm^3/(mol*s)'), n=4.24, Ea=(60.668,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCs """, ) entry( - index = 589, + index = 588, label = "C5H7-3 + C9H16 <=> C5H8 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.001804, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001804,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCs2 """, ) entry( - index = 590, + index = 589, label = "C5H3 + C9H16 <=> C5H4 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01896, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (81.588, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01896,'cm^3/(mol*s)'), n=4.24, Ea=(81.588,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CtCt """, ) entry( - index = 591, + index = 590, label = "C6H5-2 + C9H16 <=> C6H6-2 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.000532, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (84.0984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000532,'cm^3/(mol*s)'), n=4.24, Ea=(84.0984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CtCtCs """, ) entry( - index = 592, + index = 591, label = "C7H7 + C9H16 <=> C7H8 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0404, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (62.76, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0404,'cm^3/(mol*s)'), n=4.24, Ea=(62.76,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H2/Cb """, ) entry( - index = 593, + index = 592, label = "C8H9 + C9H16 <=> C8H10 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01184, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (64.4336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01184,'cm^3/(mol*s)'), n=4.24, Ea=(64.4336,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/H/CbCs """, ) entry( - index = 594, + index = 593, label = "C9H11 + C9H16 <=> C9H12 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0003212, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (61.5048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0003212,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;C_rad/CbCs2 """, ) entry( - index = 595, + index = 594, label = "C2H3 + C9H16 <=> C2H4 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.03924, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (7.1128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.03924,'cm^3/(mol*s)'), n=4.24, Ea=(7.1128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_pri_rad """, ) entry( - index = 596, + index = 595, label = "C3H5-2 + C9H16 <=> C3H6-2 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.02208, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (8.7864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.02208,'cm^3/(mol*s)'), n=4.24, Ea=(8.7864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/NonDeC """, ) entry( - index = 597, + index = 596, label = "C4H5-3 + C9H16 <=> C4H6-4 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.01852, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (39.3296, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01852,'cm^3/(mol*s)'), n=4.24, Ea=(39.3296,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Cd """, ) entry( - index = 598, + index = 597, label = "C6H5 + C9H16 <=> C6H6 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0468, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (-4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0468,'cm^3/(mol*s)'), n=4.24, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cb_rad """, ) entry( - index = 599, + index = 598, label = "C4H3 + C9H16 <=> C4H4 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.003976, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.003976,'cm^3/(mol*s)'), n=4.24, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;Cd_rad/Ct """, ) entry( - index = 600, + index = 599, label = "CH3_p23 + C9H16-2 <=> CH4b + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0302, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0302,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_methyl """, ) entry( - index = 601, + index = 600, label = "C2H5 + C9H16-2 <=> C2H6 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0035, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0035,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cs """, ) entry( - index = 602, + index = 601, label = "C3H7 + C9H16-2 <=> C3H8 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00526, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (30.9616, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00526,'cm^3/(mol*s)'), n=4.24, Ea=(30.9616,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/NonDeC """, ) entry( - index = 603, + index = 602, label = "C4H9-4 + C9H16-2 <=> iC4H10b + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001574, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (29.288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001574,'cm^3/(mol*s)'), n=4.24, Ea=(29.288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/Cs3 """, ) entry( - index = 604, + index = 603, label = "C3H5 + C9H16-2 <=> C3H6 + C9H15-2", degeneracy = 4.0, - kinetics = Arrhenius( - A = (0.0604, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (70.2912, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0604,'cm^3/(mol*s)'), n=4.24, Ea=(70.2912,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cd """, ) entry( - index = 605, + index = 604, label = "C4H7-4 + C9H16-2 <=> C4H8-4 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0135, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (76.1488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0135,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCs """, ) entry( - index = 606, + index = 605, label = "C5H9-5 + C9H16-2 <=> C5H10-3 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0021, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (76.1488, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0021,'cm^3/(mol*s)'), n=4.24, Ea=(76.1488,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCs2 """, ) entry( - index = 607, + index = 606, label = "C5H7-2 + C9H16-2 <=> C5H8-2 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0452, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (104.182, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0452,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CdCd """, ) entry( - index = 608, + index = 607, label = "C6H9 + C9H16-2 <=> C6H10 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00228, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (104.182, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00228,'cm^3/(mol*s)'), n=4.24, Ea=(104.182,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CdCdCs """, ) entry( - index = 609, + index = 608, label = "C3H3-2 + C9H16-2 <=> C3H4 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0137, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (54.392, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0137,'cm^3/(mol*s)'), n=4.24, Ea=(54.392,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Ct """, ) entry( - index = 610, + index = 609, label = "C4H5-5 + C9H16-2 <=> C4H6 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00324, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (59.4128, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00324,'cm^3/(mol*s)'), n=4.24, Ea=(59.4128,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCs """, ) entry( - index = 611, + index = 610, label = "C5H7-3 + C9H16-2 <=> C5H8 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001308, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (61.0864, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001308,'cm^3/(mol*s)'), n=4.24, Ea=(61.0864,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCs2 """, ) entry( - index = 612, + index = 611, label = "C5H3 + C9H16-2 <=> C5H4 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01376, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (79.9144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01376,'cm^3/(mol*s)'), n=4.24, Ea=(79.9144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CtCt """, ) entry( - index = 613, + index = 612, label = "C6H5-2 + C9H16-2 <=> C6H6-2 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000384, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (82.8432, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000384,'cm^3/(mol*s)'), n=4.24, Ea=(82.8432,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CtCtCs """, ) entry( - index = 614, + index = 613, label = "C7H7 + C9H16-2 <=> C7H8 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0294, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (61.5048, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0294,'cm^3/(mol*s)'), n=4.24, Ea=(61.5048,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H2/Cb """, ) entry( - index = 615, + index = 614, label = "C8H9 + C9H16-2 <=> C8H10 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0086, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (63.1784, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0086,'cm^3/(mol*s)'), n=4.24, Ea=(63.1784,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/H/CbCs """, ) entry( - index = 616, + index = 615, label = "C9H11 + C9H16-2 <=> C9H12 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000232, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (59.8312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000232,'cm^3/(mol*s)'), n=4.24, Ea=(59.8312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;C_rad/CbCs2 """, ) entry( - index = 617, + index = 616, label = "C2H3 + C9H16-2 <=> C2H4 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0284, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0284,'cm^3/(mol*s)'), n=4.24, Ea=(5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_pri_rad """, ) entry( - index = 618, + index = 617, label = "C3H5-2 + C9H16-2 <=> C3H6-2 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.016, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.016,'cm^3/(mol*s)'), n=4.24, Ea=(7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/NonDeC """, ) entry( - index = 619, + index = 618, label = "C4H5-3 + C9H16-2 <=> C4H6-4 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.01344, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (38.0744, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.01344,'cm^3/(mol*s)'), n=4.24, Ea=(38.0744,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Cd """, ) entry( - index = 620, + index = 619, label = "C6H5 + C9H16-2 <=> C6H6 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0338, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (-5.8576, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0338,'cm^3/(mol*s)'), n=4.24, Ea=(-5.8576,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cb_rad """, ) entry( - index = 621, + index = 620, label = "C4H3 + C9H16-2 <=> C4H4 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.00288, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00288,'cm^3/(mol*s)'), n=4.24, Ea=(26.3592,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", + shortDesc = """Aaron Vandeputte GAVs BMK/6-311G(2,d,p)""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;Cd_rad/Ct """, ) entry( - index = 622, + index = 621, label = "H + NH3_r <=> 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')), + 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""", + shortDesc = """HEAT""", longDesc = -u""" +""" T.L. Nguyen, J.F. Staton, IJCK 2019, doi: 10.1002/kin.21255 calculations done at the HEAT-456QP level of theory """, ) entry( - index = 623, + index = 622, label = "OH_p23 + NH3_r <=> H2O + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.5e+08, 'cm^3/(mol*s)'), - n = 1.6, - Ea = (109.424, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.5e+08,'cm^3/(mol*s)'), n=1.6, Ea=(109.424,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH3;O_pri_rad @@ -14544,21 +10764,14 @@ ) entry( - index = 624, + index = 623, label = "NH3_r + O_rad <=> HO + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.82e+07, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (116.662, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.82e+07,'cm^3/(mol*s)'), n=1.94, Ea=(116.662,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH3;O_atom_triplet @@ -14566,81 +10779,53 @@ ) entry( - index = 625, + index = 624, label = "H + NH2_r12 <=> H2 + NH_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (33.221, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(33.221,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", """, ) entry( - index = 626, + index = 625, label = "NH2_r12 + O_rad <=> HO + NH_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.4e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", """, ) entry( - index = 627, + index = 626, label = "OH_p23 + NH2_r12 <=> H2O + NH_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (83.4834, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(83.4834,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 1, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", """, ) entry( - index = 628, + index = 627, label = "NH2_r12 + NH2_r3 <=> NH3_p23 + NH_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1e+14, 'cm^3/(mol*s)'), - n = 0, - Ea = (41.589, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1e+14,'cm^3/(mol*s)'), n=0, Ea=(41.589,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH2_rad_H;NH2_rad @@ -14648,21 +10833,14 @@ ) entry( - index = 629, + index = 628, label = "NH2_r12 + CH3_r3 <=> CH4p + NH_p1", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (60.9734, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(60.9734,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH2_rad_H;C_methyl @@ -14670,21 +10848,14 @@ ) entry( - index = 630, + index = 629, label = "NH2_r3 + CH3 <=> NH3_p23 + CH2_p1", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (31.6729, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=1.87, Ea=(31.6729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: CH3_rad_H;NH2_rad @@ -14692,21 +10863,14 @@ ) entry( - index = 631, + index = 630, label = "HO + N <=> HN + O_rad", degeneracy = 1.0, - kinetics = Arrhenius( - A = (6.4e+12, 'cm^3/(mol*s)'), - n = 0.1, - Ea = (88.9518, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6.4e+12,'cm^3/(mol*s)'), n=0.1, Ea=(88.9518,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: OH_rad_H;N_atom_quartet @@ -14714,21 +10878,14 @@ ) entry( - index = 632, + index = 631, label = "HN + NH2_r3 <=> NH3_p23 + N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (101.215, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(101.215,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH_triplet_H;NH2_rad @@ -14736,21 +10893,14 @@ ) entry( - index = 633, + index = 632, label = "OH + HN <=> H2O_p + N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-2.05016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH_triplet_H;O_pri_rad @@ -14758,21 +10908,14 @@ ) entry( - index = 634, + index = 633, label = "H + HN <=> H2_p + N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.5e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (126.666, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.5e+13,'cm^3/(mol*s)'), n=0, Ea=(126.666,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH_triplet_H;H_rad @@ -14780,21 +10923,14 @@ ) entry( - index = 635, + index = 634, label = "HN + O_rad <=> HO + N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (217.878, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(217.878,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH_triplet_H;O_atom_triplet @@ -14802,21 +10938,14 @@ ) entry( - index = 636, + index = 635, label = "HN + CH3_r3 <=> CH4p + N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (188.129, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(188.129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH_triplet_H;C_methyl @@ -14824,21 +10953,14 @@ ) entry( - index = 637, + index = 636, label = "H + H2N2 <=> H2 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (6.61072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(6.61072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeN;H_rad @@ -14846,21 +10968,14 @@ ) entry( - index = 638, + index = 637, label = "H2N2 + O_rad <=> HO + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (21.2673, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeN;O_atom_triplet @@ -14868,21 +10983,14 @@ ) entry( - index = 639, + index = 638, label = "OH + H2N2 <=> H2O_p + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeN;O_pri_rad @@ -14890,21 +10998,14 @@ ) entry( - index = 640, + index = 639, label = "NH2_r3 + H2N2 <=> NH3_p23 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeN;NH2_rad @@ -14912,21 +11013,14 @@ ) entry( - index = 641, + index = 640, label = "H2N2 + CH3_r3 <=> CH4p + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (12.4265, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(12.4265,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeN;C_methyl @@ -14934,21 +11028,14 @@ ) entry( - index = 642, + index = 641, label = "NH_r3 + H2N2 <=> NH2_r12 + HN2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeN;NH_triplet @@ -14956,21 +11043,14 @@ ) entry( - index = 643, + index = 642, label = "OH + N2H3_r12 <=> H2O_p + H2NN(S)_p23", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;O_pri_rad @@ -14978,21 +11058,14 @@ ) entry( - index = 644, + index = 643, label = "N2H3_r12 + CH3_r3 <=> CH4p + H2NN(S)_p23", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;C_methyl @@ -15000,21 +11073,14 @@ ) entry( - index = 645, + index = 644, label = "NH2_r3 + N2H3_r12 <=> NH3_p23 + H2NN(S)_p23", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s_rad_H/H/NonDeN;NH2_rad @@ -15022,21 +11088,14 @@ ) entry( - index = 646, + index = 645, label = "H + N2H4_r12 <=> H2_p + N2H3_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (3.84e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (20.2506, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.84e+09,'cm^3/(mol*s)'), n=1.5, Ea=(20.2506,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeN;H_rad @@ -15044,21 +11103,14 @@ ) entry( - index = 647, + index = 646, label = "N2H4_r12 + O_rad <=> HO + N2H3_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (2.68e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (40.0953, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeN;O_atom_triplet @@ -15066,21 +11118,14 @@ ) entry( - index = 648, + index = 647, label = "OH_p23 + N2H4_r12 <=> H2O + N2H3_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.92e+07, 'cm^3/(mol*s)'), - n = 2, - Ea = (-2.7196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.92e+07,'cm^3/(mol*s)'), n=2, Ea=(-2.7196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeN;O_pri_rad @@ -15088,21 +11133,14 @@ ) entry( - index = 649, + index = 648, label = "CH3_p23 + N2H4_r12 <=> CH4b + N2H3_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.32e+07, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (22.3007, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.32e+07,'cm^3/(mol*s)'), n=1.87, Ea=(22.3007,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeN;C_methyl @@ -15110,21 +11148,14 @@ ) entry( - index = 650, + index = 649, label = "NH2_p23 + N2H4_r12 <=> NH3_r + N2H3_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (1.48e+07, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (6.81992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.48e+07,'cm^3/(mol*s)'), n=1.94, Ea=(6.81992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeN;NH2_rad @@ -15132,21 +11163,14 @@ ) entry( - index = 651, + index = 650, label = "OH_p23 + HNO_r <=> H2O + NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.3e+07, 'cm^3/(mol*s)'), - n = 1.88, - Ea = (-3.9748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.3e+07,'cm^3/(mol*s)'), n=1.88, Ea=(-3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeO;O_pri_rad @@ -15154,21 +11178,14 @@ ) entry( - index = 652, + index = 651, label = "H + HNO_r <=> H2 + NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.5e+11, 'cm^3/(mol*s)'), - n = 0.72, - Ea = (2.76144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeO;H_rad @@ -15176,21 +11193,14 @@ ) entry( - index = 653, + index = 652, label = "HNO_r + O_rad <=> HO + NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.5e+11, 'cm^3/(mol*s)'), - n = 0.72, - Ea = (2.76144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.5e+11,'cm^3/(mol*s)'), n=0.72, Ea=(2.76144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeO;O_atom_triplet @@ -15198,21 +11208,14 @@ ) entry( - index = 654, + index = 653, label = "HNO_r + NH2_r3 <=> NH3_p23 + NO_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (-4.8116, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(-4.8116,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeO;NH2_rad @@ -15220,21 +11223,14 @@ ) entry( - index = 655, + index = 654, label = "HNO_r + O2 <=> HO2_p23 + NO_p", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (66.5256, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(66.5256,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeO;O2b @@ -15242,21 +11238,14 @@ ) entry( - index = 656, + index = 655, label = "HNO_r + CH3_r3 <=> CH4p + NO_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (3.9748, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(3.9748,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeO;C_methyl @@ -15264,21 +11253,14 @@ ) entry( - index = 657, + index = 656, label = "H + CH3NO <=> H2_p + CH2NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2e+08, 'cm^3/(mol*s)'), - n = 1.55, - Ea = (27.6981, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeN;H_rad @@ -15286,21 +11268,14 @@ ) entry( - index = 658, + index = 657, label = "CH3NO + O_rad <=> HO + CH2NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (103.596, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeN;O_atom_triplet @@ -15308,21 +11283,14 @@ ) entry( - index = 659, + index = 658, label = "OH + CH3NO <=> H2O_p + CH2NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeN;O_pri_rad @@ -15330,21 +11298,14 @@ ) entry( - index = 660, + index = 659, label = "CH3NO + CH3_r3 <=> CH4p + CH2NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (73.8476, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeN;C_methyl @@ -15352,21 +11313,14 @@ ) entry( - index = 661, + index = 660, label = "NH2_r3 + CH3NO <=> NH3_p23 + CH2NO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (8.03328, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(8.03328,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeN;NH2_rad @@ -15374,21 +11328,14 @@ ) entry( - index = 662, + index = 661, label = "OH + HCN_r <=> H2O_p + CN", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.9e+06, 'cm^3/(mol*s)'), - n = 1.83, - Ea = (83.9729, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.9e+06,'cm^3/(mol*s)'), n=1.83, Ea=(83.9729,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Ct/H/NonDeN;O_pri_rad @@ -15396,21 +11343,14 @@ ) entry( - index = 663, + index = 662, label = "HCN_r + O_rad <=> HO + CN", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.2e+10, 'cm^3/(mol*s)'), - n = 1.83, - Ea = (91.2112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.2e+10,'cm^3/(mol*s)'), n=1.83, Ea=(91.2112,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Ct/H/NonDeN;O_atom_triplet @@ -15418,21 +11358,14 @@ ) entry( - index = 664, + index = 663, label = "H2 + CN <=> HCN_r + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7.2e+08, 'cm^3/(mol*s)'), - n = 1.55, - Ea = (12.552, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(7.2e+08,'cm^3/(mol*s)'), n=1.55, Ea=(12.552,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: H2;Ct_rad/N @@ -15440,21 +11373,14 @@ ) entry( - index = 665, + index = 664, label = "H2O + CN <=> HCN_r + OH_p23", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.56e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (31.1708, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.56e+13,'cm^3/(mol*s)'), n=0, Ea=(31.1708,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O_pri;Ct_rad/N @@ -15462,21 +11388,14 @@ ) entry( - index = 666, + index = 665, label = "CH4b + CN <=> HCN_r + CH3_p23", degeneracy = 4.0, - kinetics = Arrhenius( - A = (480000, 'cm^3/(mol*s)'), - n = 2.64, - Ea = (-0.66944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(480000,'cm^3/(mol*s)'), n=2.64, Ea=(-0.66944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: C_methane;Ct_rad/N @@ -15484,21 +11403,14 @@ ) entry( - index = 667, + index = 666, label = "NH3_r + CN <=> HCN_r + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.76e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (-1.50624, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.76e+13,'cm^3/(mol*s)'), n=0, Ea=(-1.50624,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH3;Ct_rad/N @@ -15506,21 +11418,14 @@ ) entry( - index = 668, + index = 667, label = "H + CH3N <=> H2 + CH2N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (30.6269, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(30.6269,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeC;H_rad @@ -15528,21 +11433,14 @@ ) entry( - index = 669, + index = 668, label = "CH3N + O_rad <=> HO + CH2N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (85.9519, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeC;O_atom_triplet @@ -15550,21 +11448,14 @@ ) entry( - index = 670, + index = 669, label = "OH_p23 + CH3N <=> H2O + CH2N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-0.37656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.37656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeC;O_pri_rad @@ -15572,21 +11463,14 @@ ) entry( - index = 671, + index = 670, label = "CH3N + CH3_r3 <=> CH4p + CH2N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (56.2037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeC;C_methyl @@ -15594,21 +11478,14 @@ ) entry( - index = 672, + index = 671, label = "NH2_r3 + CH3N <=> NH3_p23 + CH2N", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (18.577, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(18.577,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/NonDeC;NH2_rad @@ -15616,21 +11493,14 @@ ) entry( - index = 673, + index = 672, label = "H + CH3N-2 <=> H2_p + CH2N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (25.6479, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(25.6479,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cd/H2/NonDeN;H_rad @@ -15638,21 +11508,14 @@ ) entry( - index = 674, + index = 673, label = "CH3N-2 + O_rad <=> HO + CH2N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (108.617, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(108.617,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cd/H2/NonDeN;O_atom_triplet @@ -15660,21 +11523,14 @@ ) entry( - index = 675, + index = 674, label = "OH + CH3N-2 <=> H2O_p + CH2N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (101.378, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(101.378,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cd/H2/NonDeN;O_pri_rad @@ -15682,21 +11538,14 @@ ) entry( - index = 676, + index = 675, label = "CH3N-2 + CH3_r3 <=> CH4p + CH2N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1.06e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (78.8684, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.06e+06,'cm^3/(mol*s)'), n=1.87, Ea=(78.8684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cd/H2/NonDeN;C_methyl @@ -15704,21 +11553,14 @@ ) entry( - index = 677, + index = 676, label = "NH2_r3 + CH3N-2 <=> NH3_p23 + CH2N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (25.4806, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(25.4806,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cd/H2/NonDeN;NH2_rad @@ -15726,21 +11568,14 @@ ) entry( - index = 678, + index = 677, label = "H + CH5N <=> H2_p + CH4N", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.68e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (22.8446, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.68e+09,'cm^3/(mol*s)'), n=1.5, Ea=(22.8446,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/NonDeN;H_rad @@ -15748,21 +11583,14 @@ ) entry( - index = 679, + index = 678, label = "CH5N + O_rad <=> HO + CH4N", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.2e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (21.7568, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+09,'cm^3/(mol*s)'), n=1.5, Ea=(21.7568,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/NonDeN;O_atom_triplet @@ -15770,21 +11598,14 @@ ) entry( - index = 680, + index = 679, label = "OH + CH5N <=> H2O_p + CH4N", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.08e+07, 'cm^3/(mol*s)'), - n = 2, - Ea = (2.05016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(2.05016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/NonDeN;O_pri_rad @@ -15792,21 +11613,14 @@ ) entry( - index = 681, + index = 680, label = "CH3_r3 + CH5N <=> CH4p + CH4N", degeneracy = 3.0, - kinetics = Arrhenius( - A = (4.5e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (38.3673, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.5e+06,'cm^3/(mol*s)'), n=1.87, Ea=(38.3673,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/NonDeN;C_methyl @@ -15814,21 +11628,14 @@ ) entry( - index = 682, + index = 681, label = "NH2_r3 + CH5N <=> NH3_p23 + CH4N", degeneracy = 3.0, - kinetics = Arrhenius( - A = (8.4e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (22.9702, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(22.9702,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/NonDeN;NH2_rad @@ -15836,21 +11643,14 @@ ) entry( - index = 683, + index = 682, label = "H + CH5N-2 <=> H2_p + CH4N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (40.6266, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.6266,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeC;H_rad @@ -15858,21 +11658,14 @@ ) entry( - index = 684, + index = 683, label = "CH5N-2 + O_rad <=> HO + CH4N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (85.157, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(85.157,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeC;O_atom_triplet @@ -15880,21 +11673,14 @@ ) entry( - index = 685, + index = 684, label = "OH + CH5N-2 <=> H2O_p + CH4N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (77.9186, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(77.9186,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeC;O_pri_rad @@ -15902,21 +11688,14 @@ ) entry( - index = 686, + index = 685, label = "CH3_r3 + CH5N-2 <=> CH4p + CH4N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (55.4087, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(55.4087,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeC;C_methyl @@ -15924,21 +11703,14 @@ ) entry( - index = 687, + index = 686, label = "NH2_r3 + CH5N-2 <=> NH3_p23 + CH4N-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (29.8738, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(29.8738,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeC;NH2_rad @@ -15946,21 +11718,14 @@ ) entry( - index = 688, + index = 687, label = "H2 + CNO <=> HNCO + H", degeneracy = 2.0, - kinetics = Arrhenius( - A = (1520, 'cm^3/(mol*s)'), - n = 3, - Ea = (16.6105, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1520,'cm^3/(mol*s)'), n=3, Ea=(16.6105,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: H2;N3d_rad/OneDeCdd_O @@ -15968,21 +11733,14 @@ ) entry( - index = 689, + index = 688, label = "CH4b + CNO <=> HNCO + CH3_p23", degeneracy = 4.0, - kinetics = Arrhenius( - A = (3.92e+13, 'cm^3/(mol*s)'), - n = 0, - Ea = (34.0159, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.92e+13,'cm^3/(mol*s)'), n=0, Ea=(34.0159,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: C_methane;N3d_rad/OneDeCdd_O @@ -15990,21 +11748,14 @@ ) entry( - index = 690, + index = 689, label = "NH3_r + CNO <=> HNCO + NH2_p23", degeneracy = 3.0, - kinetics = Arrhenius( - A = (84000, 'cm^3/(mol*s)'), - n = 2.48, - Ea = (30.7106, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(84000,'cm^3/(mol*s)'), n=2.48, Ea=(30.7106,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: NH3;N3d_rad/OneDeCdd_O @@ -16012,21 +11763,14 @@ ) entry( - index = 691, + index = 690, label = "H + C2H4O-2 <=> H2 + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (27.6981, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeC;H_rad @@ -16034,21 +11778,14 @@ ) entry( - index = 692, + index = 691, label = "C2H4O-2 + O_rad <=> HO + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (17.2799, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(17.2799,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeC;O_atom_triplet @@ -16056,21 +11793,14 @@ ) entry( - index = 693, + index = 692, label = "OH + C2H4O-2 <=> H2O_p + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1.046, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.046,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeC;O_pri_rad @@ -16078,21 +11808,14 @@ ) entry( - index = 694, + index = 693, label = "C2H4O-2 + CH3_r3 <=> CH4p + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (27.6981, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(27.6981,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeC;C_methyl @@ -16100,21 +11823,14 @@ ) entry( - index = 695, + index = 694, label = "NH2_r3 + C2H4O-2 <=> NH3_p23 + C2H3O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (15.2716, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(15.2716,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/OneDeC;NH2_rad @@ -16122,21 +11838,14 @@ ) entry( - index = 696, + index = 695, label = "OH + HNCO <=> H2O_p + CNO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.2e+10, 'cm^3/(mol*s)'), - n = -0.03, - Ea = (78.7136, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5.2e+10,'cm^3/(mol*s)'), n=-0.03, Ea=(78.7136,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/CddO;O_pri_rad @@ -16144,21 +11853,14 @@ ) entry( - index = 697, + index = 696, label = "H + HNCO <=> H2 + CNO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (180000, 'cm^3/(mol*s)'), - n = 2.4, - Ea = (41.5053, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(180000,'cm^3/(mol*s)'), n=2.4, Ea=(41.5053,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/CddO;H_rad @@ -16166,21 +11868,14 @@ ) entry( - index = 698, + index = 697, label = "HNCO + O_rad <=> HO + CNO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.1e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (85.9519, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.1e+06,'cm^3/(mol*s)'), n=1.94, Ea=(85.9519,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/CddO;O_atom_triplet @@ -16188,21 +11883,14 @@ ) entry( - index = 699, + index = 698, label = "HNCO + CH3_r3 <=> CH4p + CNO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (56.2037, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(56.2037,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/CddO;C_methyl @@ -16210,21 +11898,14 @@ ) entry( - index = 700, + index = 699, label = "NH2_r3 + HNCO <=> NH3_p23 + CNO", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1e+12, 'cm^3/(mol*s)'), - n = 0, - Ea = (37.405, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1e+12,'cm^3/(mol*s)'), n=0, Ea=(37.405,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3d/H/CddO;NH2_rad @@ -16232,21 +11913,14 @@ ) entry( - index = 701, + index = 700, 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'), - ), + 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""", + shortDesc = """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 @@ -16254,21 +11928,14 @@ ) entry( - index = 702, + index = 701, label = "H + C2H5N <=> H2 + C2H4N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.32e+09, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (1.58992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.32e+09,'cm^3/(mol*s)'), n=1.5, Ea=(1.58992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/OneDeN;H_rad @@ -16276,21 +11943,14 @@ ) entry( - index = 703, + index = 702, label = "C2H5N + O_rad <=> HO + C2H4N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (9.9e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.9e+08,'cm^3/(mol*s)'), n=1.5, Ea=(27.6144,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/OneDeN;O_atom_triplet @@ -16298,21 +11958,14 @@ ) entry( - index = 704, + index = 703, label = "OH + C2H5N <=> H2O_p + C2H4N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (1.08e+07, 'cm^3/(mol*s)'), - n = 2, - Ea = (-4.97896, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.08e+07,'cm^3/(mol*s)'), n=2, Ea=(-4.97896,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/OneDeN;O_pri_rad @@ -16320,21 +11973,14 @@ ) entry( - index = 705, + index = 704, label = "CH3_r3 + C2H5N <=> CH4p + C2H4N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (2.37e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (22.6354, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.37e+06,'cm^3/(mol*s)'), n=1.87, Ea=(22.6354,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/OneDeN;C_methyl @@ -16342,21 +11988,14 @@ ) entry( - index = 706, + index = 705, label = "NH2_p23 + C2H5N <=> NH3_r + C2H4N-2", degeneracy = 3.0, - kinetics = Arrhenius( - A = (8.4e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (4.47688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(8.4e+06,'cm^3/(mol*s)'), n=1.94, Ea=(4.47688,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: Cs/H3/OneDeN;NH2_rad @@ -16364,21 +12003,14 @@ ) entry( - index = 707, + index = 706, label = "H + H3NO <=> H2 + H2NO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (26.15, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(26.15,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeO;H_rad @@ -16386,21 +12018,14 @@ ) entry( - index = 708, + index = 707, label = "H3NO + O_rad <=> HO + H2NO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (51.5594, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(51.5594,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeO;O_atom_triplet @@ -16408,21 +12033,14 @@ ) entry( - index = 709, + index = 708, label = "OH_p23 + H3NO <=> H2O + H2NO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-1.38072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-1.38072,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeO;O_pri_rad @@ -16430,21 +12048,14 @@ ) entry( - index = 710, + index = 709, label = "H3NO + CH3_r3 <=> CH4b + H2NO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (26.5684, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(26.5684,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeO;C_methyl @@ -16452,21 +12063,14 @@ ) entry( - index = 711, + index = 710, label = "NH2_p23 + H3NO <=> NH3_r + H2NO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (13.5143, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(13.5143,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeO;NH2_rad @@ -16474,21 +12078,14 @@ ) entry( - index = 712, + index = 711, label = "HO2_r3 + H3NO <=> H2O2 + H2NO", degeneracy = 2.0, - kinetics = Arrhenius( - A = (58000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (39.999, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(39.999,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeO;O_rad/NonDeO @@ -16496,21 +12093,14 @@ ) entry( - index = 713, + index = 712, label = "H + H3NO-2 <=> H2 + H2NO-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (21.2129, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(21.2129,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/NonDeN;H_rad @@ -16518,21 +12108,14 @@ ) entry( - index = 714, + index = 713, label = "H3NO-2 + O_rad <=> HO + H2NO-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (103.596, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(103.596,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/NonDeN;O_atom_triplet @@ -16540,21 +12123,14 @@ ) entry( - index = 715, + index = 714, label = "OH_p23 + H3NO-2 <=> H2O + H2NO-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-2.5104, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-2.5104,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/NonDeN;O_pri_rad @@ -16562,21 +12138,14 @@ ) entry( - index = 716, + index = 715, label = "H3NO-2 + CH3_r3 <=> CH4b + H2NO-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (820000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (73.8476, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(820000,'cm^3/(mol*s)'), n=1.87, Ea=(73.8476,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/NonDeN;C_methyl @@ -16584,21 +12153,14 @@ ) entry( - index = 717, + index = 716, label = "NH2_p23 + H3NO-2 <=> NH3_r + H2NO-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (7.90776, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(7.90776,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/NonDeN;NH2_rad @@ -16606,21 +12168,14 @@ ) entry( - index = 718, + index = 717, label = "HO2_r3 + H3NO-2 <=> H2O2 + H2NO-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (14000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (65.3541, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(14000,'cm^3/(mol*s)'), n=2.69, Ea=(65.3541,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: O/H/NonDeN;O_rad/NonDeO @@ -16628,21 +12183,14 @@ ) entry( - index = 719, + index = 718, label = "H + CH4N2 <=> H2 + CH3N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (31.0034, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(9.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(31.0034,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/OneDeN;H_rad @@ -16650,21 +12198,14 @@ ) entry( - index = 720, + index = 719, label = "CH4N2 + O_rad <=> HO + CH3N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6.6e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (40.0953, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6.6e+08,'cm^3/(mol*s)'), n=1.5, Ea=(40.0953,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/OneDeN;O_atom_triplet @@ -16672,21 +12213,14 @@ ) entry( - index = 721, + index = 720, label = "OH_p23 + CH4N2 <=> H2O + CH3N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.8e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-0.29288, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.8e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.29288,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/OneDeN;O_pri_rad @@ -16694,21 +12228,14 @@ ) entry( - index = 722, + index = 721, label = "CH3_r3 + CH4N2 <=> CH4b + CH3N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.2e+06, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (30.0411, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.2e+06,'cm^3/(mol*s)'), n=1.87, Ea=(30.0411,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/OneDeN;C_methyl @@ -16716,21 +12243,14 @@ ) entry( - index = 723, + index = 722, label = "NH2_p23 + CH4N2 <=> NH3_r + CH3N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (3.6e+06, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (18.9954, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3.6e+06,'cm^3/(mol*s)'), n=1.94, Ea=(18.9954,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/OneDeN;NH2_rad @@ -16738,21 +12258,14 @@ ) entry( - index = 724, + index = 723, label = "HO2_r3 + CH4N2 <=> H2O2 + CH3N2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (58000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (52.8439, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(58000,'cm^3/(mol*s)'), n=2.69, Ea=(52.8439,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/OneDeN;O_rad/NonDeO @@ -16760,21 +12273,14 @@ ) entry( - index = 725, + index = 724, label = "HO2_r3 + N2H4_r12 <=> H2O2 + N2H3_r3", degeneracy = 4.0, - kinetics = Arrhenius( - A = (116000, 'cm^3/(mol*s)'), - n = 2.69, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(116000,'cm^3/(mol*s)'), n=2.69, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 2, - shortDesc = u"""Added by Beat Buesser""", + shortDesc = """Added by Beat Buesser""", 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", Converted to training reaction from rate rule: N3s/H2/NonDeN;O_rad/NonDeO @@ -16782,961 +12288,625 @@ ) entry( - index = 726, + index = 725, label = "OH_p23 + C7H12 <=> H2O + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (688800, 'cm^3/(mol*s)'), - n = 2.38, - Ea = (-7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(688800,'cm^3/(mol*s)'), n=2.38, Ea=(-7.5312,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;O_pri_rad """, ) entry( - index = 727, + index = 726, label = "OH_p23 + C7H12-2 <=> H2O + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (556000, 'cm^3/(mol*s)'), - n = 2.38, - Ea = (-4.184, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(556000,'cm^3/(mol*s)'), n=2.38, Ea=(-4.184,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;O_pri_rad """, ) entry( - index = 728, + index = 727, label = "OH_p23 + C7H12-3 <=> H2O + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (168800, 'cm^3/(mol*s)'), - n = 2.38, - Ea = (-3.7656, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(168800,'cm^3/(mol*s)'), n=2.38, Ea=(-3.7656,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;O_pri_rad """, ) entry( - index = 729, + index = 728, label = "OH_p23 + C8H14 <=> H2O + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (113400, 'cm^3/(mol*s)'), - n = 2.38, - Ea = (-11.2968, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(113400,'cm^3/(mol*s)'), n=2.38, Ea=(-11.2968,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;O_pri_rad """, ) entry( - index = 730, + index = 729, label = "OH_p23 + C9H16 <=> H2O + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (275200, 'cm^3/(mol*s)'), - n = 2.38, - Ea = (-6.6944, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(275200,'cm^3/(mol*s)'), n=2.38, Ea=(-6.6944,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;O_pri_rad """, ) entry( - index = 731, + index = 730, label = "OH_p23 + C9H16-2 <=> H2O + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (302000, 'cm^3/(mol*s)'), - n = 2.38, - Ea = (-6.276, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(302000,'cm^3/(mol*s)'), n=2.38, Ea=(-6.276,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) OH + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;O_pri_rad """, ) entry( - index = 732, + index = 731, label = "H + C7H12 <=> H2 + C7H11", degeneracy = 8.0, - kinetics = Arrhenius( - A = (22960, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (18.828, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(22960,'cm^3/(mol*s)'), n=3.02, Ea=(18.828,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_1;H_rad """, ) entry( - index = 733, + index = 732, label = "H + C7H12-2 <=> H2 + C7H11-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (9040, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (34.7272, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(9040,'cm^3/(mol*s)'), n=3.02, Ea=(34.7272,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_fused6;H_rad """, ) entry( - index = 734, + index = 733, label = "H + C7H12-3 <=> H2 + C7H11-3", degeneracy = 2.0, - kinetics = Arrhenius( - A = (6360, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (32.2168, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(6360,'cm^3/(mol*s)'), n=3.02, Ea=(32.2168,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_fused6_2;H_rad """, ) entry( - index = 735, + index = 734, label = "H + C8H14 <=> H2 + C8H13", degeneracy = 2.0, - kinetics = Arrhenius( - A = (7680, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (15.8992, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(7680,'cm^3/(mol*s)'), n=3.02, Ea=(15.8992,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs3_5ring_adj5;H_rad """, ) entry( - index = 736, + index = 735, label = "H + C9H16 <=> H2 + C9H15", degeneracy = 4.0, - kinetics = Arrhenius( - A = (8880, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (22.1752, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8880,'cm^3/(mol*s)'), n=3.02, Ea=(22.1752,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_alpha6ring;H_rad """, ) entry( - index = 737, + index = 736, label = "H + C9H16-2 <=> H2 + C9H15-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (8040, 'cm^3/(mol*s)'), - n = 3.02, - Ea = (20.5016, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(8040,'cm^3/(mol*s)'), n=3.02, Ea=(20.5016,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", + shortDesc = """Aaron Vandeputte BMK/6-311G(2,d,p) H + JP10""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/NonDeC_5ring_beta6ring;H_rad """, ) entry( - index = 738, + index = 737, label = "C3H6 + C7H11 <=> C7H12 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.002442, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.002442,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK""", + shortDesc = """Aaron Vandeputte BMK""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_1 """, ) entry( - index = 739, + index = 738, label = "C3H6 + C8H13 <=> C8H14 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001323, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK""", + shortDesc = """Aaron Vandeputte BMK""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_adj5 """, ) entry( - index = 740, + index = 739, label = "C3H6 + C9H15 <=> C9H16 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.000948, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000948,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK""", + shortDesc = """Aaron Vandeputte BMK""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_alpha6ring """, ) entry( - index = 741, + index = 740, label = "C3H6 + C9H15-2 <=> C9H16-2 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.0002901, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0002901,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK""", + shortDesc = """Aaron Vandeputte BMK""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_beta6ring """, ) entry( - index = 742, + index = 741, label = "C3H6 + C7H11-3 <=> C7H12-3 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001323, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK""", + shortDesc = """Aaron Vandeputte BMK""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/H/NonDeC_5ring_fused6_2 """, ) entry( - index = 743, + index = 742, label = "C3H6 + C7H11-2 <=> C7H12-2 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.001323, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001323,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Aaron Vandeputte BMK""", + shortDesc = """Aaron Vandeputte BMK""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd;C_rad/Cs3_5ring_fused6 """, ) entry( - index = 744, + index = 743, label = "C5H8-2 + C7H11 <=> C7H12 + C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.001628, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (28.4512, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.001628,'cm^3/(mol*s)'), n=4.24, Ea=(28.4512,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Estimated value""", + shortDesc = """Estimated value""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_1 """, ) entry( - index = 745, + index = 744, label = "C5H8-2 + C8H13 <=> C8H14 + C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000882, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Estimated value""", + shortDesc = """Estimated value""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_adj5 """, ) entry( - index = 746, + index = 745, label = "C5H8-2 + C9H15 <=> C9H16 + C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000632, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (34.3088, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000632,'cm^3/(mol*s)'), n=4.24, Ea=(34.3088,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Estimated value""", + shortDesc = """Estimated value""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_alpha6ring """, ) entry( - index = 747, + index = 746, label = "C5H8-2 + C9H15-2 <=> C9H16-2 + C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.0001934, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (31.7984, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0001934,'cm^3/(mol*s)'), n=4.24, Ea=(31.7984,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Estimated value""", + shortDesc = """Estimated value""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_beta6ring """, ) entry( - index = 748, + index = 747, label = "C5H8-2 + C7H11-2 <=> C7H12-2 + C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000882, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Estimated value""", + shortDesc = """Estimated value""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/Cs3_5ring_fused6 """, ) entry( - index = 749, + index = 748, label = "C5H8-2 + C7H11-3 <=> C7H12-3 + C5H7-2", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000882, 'cm^3/(mol*s)'), - n = 4.24, - Ea = (24.6856, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000882,'cm^3/(mol*s)'), n=4.24, Ea=(24.6856,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 10, - shortDesc = u"""Estimated value""", + shortDesc = """Estimated value""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCd;C_rad/H/NonDeC_5ring_fused6_2 """, ) entry( - index = 750, + index = 749, label = "H + C3H8O-2 <=> H2 + C3H7O-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (1.134e+07, 'cm^3/(mol*s)'), - n = 2.21, - Ea = (31.38, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.134e+07,'cm^3/(mol*s)'), n=2.21, Ea=(31.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;H_rad """, ) entry( - index = 751, + index = 750, label = "H + C3H8O-3 <=> H2 + C3H7O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (414000, 'cm^3/(mol*s)'), - n = 2.34, - Ea = (11.2131, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(414000,'cm^3/(mol*s)'), n=2.34, Ea=(11.2131,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs2O;H_rad """, ) entry( - index = 752, + index = 751, label = "C3H8O-2 + CH3_r3 <=> CH4b + C3H7O-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (2.838, 'cm^3/(mol*s)'), - n = 3.6, - Ea = (46.2332, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.838,'cm^3/(mol*s)'), n=3.6, Ea=(46.2332,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cs\H\Cs\O;C_methyl """, ) entry( - index = 753, + index = 752, label = "C3H8O-3 + CH3_r3 <=> CH4b + C3H7O-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.389, 'cm^3/(mol*s)'), - n = 3.53, - Ea = (16.7778, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.389,'cm^3/(mol*s)'), n=3.53, Ea=(16.7778,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs2O;C_methyl """, ) entry( - index = 754, + index = 753, label = "H + C4H8-4 <=> H2 + C4H7-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (45000, 'cm^3/(mol*s)'), - n = 2.67, - Ea = (14.5603, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(45000,'cm^3/(mol*s)'), n=2.67, Ea=(14.5603,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCs;H_rad """, ) entry( - index = 755, + index = 754, label = "CH3_r3 + C4H8-4 <=> CH4b + C4H7-4", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.204, 'cm^3/(mol*s)'), - n = 3.99, - Ea = (26.2337, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.204,'cm^3/(mol*s)'), n=3.99, Ea=(26.2337,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CdCs;C_methyl """, ) entry( - index = 756, + index = 755, label = "H + C3H6 <=> H2 + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (3360, 'cm^3/(mol*s)'), - n = 3.14, - Ea = (17.9494, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(3360,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", + shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;H_rad """, ) entry( - index = 757, + index = 756, label = "H + C4H8-2 <=> H2 + C4H7-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (6720, 'cm^3/(mol*s)'), - n = 3.14, - Ea = (17.9494, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(6720,'cm^3/(mol*s)'), n=3.14, Ea=(17.9494,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;H_rad """, ) entry( - index = 758, + index = 757, label = "CH3_r3 + C3H6 <=> CH4b + C3H5", degeneracy = 3.0, - kinetics = Arrhenius( - A = (0.072, 'cm^3/(mol*s)'), - n = 4.25, - Ea = (31.5055, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.072,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""same as rule 3072. ref: doi: 10.1021/ie1005349""", + shortDesc = """same as rule 3072. ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H2;C_methyl """, ) entry( - index = 759, + index = 758, label = "CH3_r3 + C4H8-2 <=> CH4b + C4H7-2", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.144, 'cm^3/(mol*s)'), - n = 4.25, - Ea = (31.5055, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.144,'cm^3/(mol*s)'), n=4.25, Ea=(31.5055,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd\H_Cd\H\Cs;C_methyl """, ) entry( - index = 760, + index = 759, label = "H + C4H8 <=> H2 + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (5028, 'cm^3/(mol*s)'), - n = 3.18, - Ea = (18.2841, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5028,'cm^3/(mol*s)'), n=3.18, Ea=(18.2841,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;H_rad """, ) entry( - index = 761, + index = 760, label = "CH3_r3 + C4H8 <=> CH4b + C4H7", degeneracy = 6.0, - kinetics = Arrhenius( - A = (0.1188, 'cm^3/(mol*s)'), - n = 4.26, - Ea = (31.5892, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.1188,'cm^3/(mol*s)'), n=4.26, Ea=(31.5892,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", + shortDesc = """MRH CBS-QB3 with 1-dHR corrections ref: doi: 10.1021/ie1005349""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cd\Cs_Cd\H2;C_methyl """, ) entry( - index = 762, + index = 761, label = "C3H6-2 + C2H5 <=> C2H6 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00128, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (70.5004, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00128,'cm^3/(mol*s)'), n=4.34, Ea=(70.5004,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", longDesc = -u""" +""" Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H2/Cs """, ) entry( - index = 763, + index = 762, label = "C3H6-2 + C3H7 <=> C3H8 + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (59.5383, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(59.5383,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", longDesc = -u""" +""" Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/H/NonDeC """, ) entry( - index = 764, + index = 763, label = "C3H6-2 + C4H9-4 <=> iC4H10b + C3H5-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00148, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (55.0196, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00148,'cm^3/(mol*s)'), n=4.34, Ea=(55.0196,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K')), rank = 6, - shortDesc = u"""Aaron Vandeputte GAVs CBS-QB3""", + shortDesc = """Aaron Vandeputte GAVs CBS-QB3""", longDesc = -u""" +""" Converted to training reaction from rate rule: Cd/H/NonDeC;C_rad/Cs3 """, ) entry( - index = 765, + index = 764, label = "OH_p23 + C2H6O <=> H2O + C2H5O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (4.32e+06, 'cm^3/(mol*s)'), - n = 2.002, - Ea = (-0.472792, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.32e+06,'cm^3/(mol*s)'), n=2.002, Ea=(-0.472792,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", + shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CsO;O_pri_rad """, ) entry( - index = 766, + index = 765, label = "OH_p23 + C4H10O-10 <=> H2O + C4H9O-10", degeneracy = 1.0, - kinetics = Arrhenius( - A = (34760, 'cm^3/(mol*s)'), - n = 2.458, - Ea = (-0.64852, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(34760,'cm^3/(mol*s)'), n=2.458, Ea=(-0.64852,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", + shortDesc = """iBuOH + OH (communication from truhlar group) refitted to arrhenius form""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/Cs2/Cs\O;O_pri_rad """, ) entry( - index = 767, + index = 766, label = "H + CH4O-2 <=> H2 + CH3O-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.293, 'cm^3/(mol*s)'), - n = 4.14, - Ea = (20.0832, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(0.293,'cm^3/(mol*s)'), n=4.14, Ea=(20.0832,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: O/H/NonDeC;H_rad """, ) entry( - index = 768, + index = 767, label = "H + C2H6O <=> H2 + C2H5O", degeneracy = 2.0, - kinetics = Arrhenius( - A = (5220, 'cm^3/(mol*s)'), - n = 3.04, - Ea = (10.46, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(5220,'cm^3/(mol*s)'), n=3.04, Ea=(10.46,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), rank = 6, - shortDesc = u"""iBuOH AG Vandeputte CBS-QB3 1dHR """, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CsO;H_rad """, ) entry( - index = 769, + index = 768, 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'), - ), + 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 """, + shortDesc = """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, + index = 769, 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'), - ), + 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 """, + shortDesc = """iBuOH AG Vandeputte CBS-QB3 1dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cs;H_rad """, ) entry( - index = 771, + index = 770, 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'), - ), + 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""", + shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H3/Cs;C_methyl """, ) entry( - index = 772, + index = 771, 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'), - ), + 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""", + shortDesc = """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, + index = 772, 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'), - ), + 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""", + shortDesc = """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 @@ -17744,200 +12914,130 @@ ) entry( - index = 774, + index = 773, 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'), - ), + 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""", + shortDesc = """iBuOH & iPtOH AG Vandeputte CBS-QB3 1dHR""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/CsO;C_methyl """, ) entry( - index = 775, + index = 774, 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'), - ), + 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""", + shortDesc = """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, + index = 775, 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'), - ), + 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""", + shortDesc = """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, + index = 776, 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'), - ), + 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""", + shortDesc = """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, + index = 777, 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'), - ), + 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""", + shortDesc = """C2H5OH+O=OH+CH3CHOH""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H2/Cs\Cs2/O;O_atom_triplet """, ) entry( - index = 779, + index = 778, 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'), - ), + 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""", + shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", longDesc = -u""" +""" Converted to training reaction from rate rule: H2O2;C_rad/H2/Cs """, ) entry( - index = 780, + index = 779, 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'), - ), + 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""", + shortDesc = """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, + index = 780, 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'), - ), + 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""", + shortDesc = """SSM CBS-QB3 without 1-dHR corrections""", longDesc = -u""" +""" Converted to training reaction from rate rule: H2O2;C_rad/H/CsO """, ) entry( - index = 782, + index = 781, 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'), - ), + 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, + index = 782, 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'), - ), + 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""", + shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", longDesc = -u""" +""" Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G doi: 10.1021/jp310910f @@ -17946,21 +13046,14 @@ ) entry( - index = 784, + index = 783, 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'), - ), + 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""", + shortDesc = """CCSD(T)-F12a/pVTZ with MS-VTST treatment for rotors""", longDesc = -u""" +""" Seal, Prasenjit Oyedepo, Gbenga Truhlar, Donald G doi: 10.1021/jp310910f @@ -17969,44520 +13062,28938 @@ ) entry( - index = 785, + index = 784, 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'), - ), + 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, + index = 785, 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'), - ), + 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""", + shortDesc = """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, + index = 786, 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'), - ), + 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""", + shortDesc = """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, + index = 787, 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'), - ), + 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""", + shortDesc = """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, + index = 788, 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'), - ), + 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""", + shortDesc = """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, + index = 789, 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'), - ), + 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""", + shortDesc = """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, + index = 790, 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'), - ), + 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""", + shortDesc = """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, + index = 791, 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'), - ), + 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""", + shortDesc = """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, + index = 792, 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'), - ), + 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""", + shortDesc = """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, + index = 793, 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'), - ), + 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""", + shortDesc = """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, + index = 794, 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'), - ), + 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""", + shortDesc = """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, + index = 795, 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'), - ), + 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""", + shortDesc = """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, + index = 796, 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'), - ), + 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""", + shortDesc = """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, + index = 797, 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'), - ), + 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""", + shortDesc = """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, + index = 798, 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'), - ), + 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""", + shortDesc = """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, + index = 799, 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'), - ), + 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""", + shortDesc = """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, + index = 800, 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'), - ), + 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""", + shortDesc = """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, + index = 801, 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'), - ), + 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""", + shortDesc = """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, + index = 802, 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'), - ), + 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""", + shortDesc = """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, + index = 803, 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'), - ), + 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""", + shortDesc = """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, + index = 804, 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'), - ), + 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""", + shortDesc = """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, + index = 805, 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'), - ), + 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""", + shortDesc = """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, + index = 806, 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'), - ), + 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""", + shortDesc = """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, + index = 807, 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'), - ), + 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""", + shortDesc = """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, + index = 808, 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'), - ), + 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""", + shortDesc = """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, + index = 809, 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'), - ), + 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""", + shortDesc = """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, + index = 810, 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'), - ), + 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""", + shortDesc = """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, + index = 811, 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'), - ), + 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""", + shortDesc = """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, + index = 812, 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'), - ), + 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""", + shortDesc = """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, + index = 813, 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'), - ), + 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""", + shortDesc = """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, + index = 814, 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'), - ), + 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""", + shortDesc = """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, + index = 815, 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'), - ), + 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""", + shortDesc = """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, + index = 816, 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'), - ), + 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""", + shortDesc = """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, + index = 817, 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'), - ), + 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""", + shortDesc = """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, + index = 818, 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'), - ), + 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""", + shortDesc = """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, + index = 819, 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'), - ), + 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""", + shortDesc = """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, + index = 820, 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'), - ), + 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""", + shortDesc = """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, + index = 821, 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'), - ), + 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""", + shortDesc = """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, + index = 822, 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'), - ), + 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""", + shortDesc = """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, + index = 823, 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'), - ), + 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""", + shortDesc = """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, + index = 824, 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'), - ), + 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""", + shortDesc = """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, + index = 825, 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'), - ), + 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""", + shortDesc = """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, + index = 826, 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'), - ), + 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""", + shortDesc = """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, + index = 827, 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'), - ), + 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""", + shortDesc = """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, + index = 828, 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'), - ), + 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""", + shortDesc = """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, + index = 829, 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'), - ), + 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""", + shortDesc = """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, + index = 830, 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'), - ), + 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""", + shortDesc = """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, + index = 831, 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'), - ), + 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""", + shortDesc = """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, + index = 832, 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'), - ), + 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""", + shortDesc = """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, + index = 833, 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'), - ), + 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""", + shortDesc = """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, + index = 834, 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'), - ), + 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""", + shortDesc = """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, + index = 835, 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'), - ), + 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""", + shortDesc = """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, + index = 836, 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'), - ), + 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""", + shortDesc = """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, + index = 837, 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'), - ), + 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""", + shortDesc = """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, + index = 838, 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'), - ), + 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""", + shortDesc = """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, + index = 839, 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'), - ), + 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""", + shortDesc = """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, + index = 840, 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'), - ), + 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""", + shortDesc = """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, + index = 841, 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'), - ), + 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""", + shortDesc = """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, + index = 842, 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'), - ), + 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""", + shortDesc = """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, + index = 843, 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'), - ), + 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""", + shortDesc = """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, + index = 844, 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'), - ), + 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""", + shortDesc = """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, + index = 845, 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'), - ), + 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""", + shortDesc = """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, + index = 846, 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'), - ), + 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""", + shortDesc = """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, + index = 847, 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'), - ), + 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""", + shortDesc = """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, + index = 848, 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'), - ), + 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""", + shortDesc = """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, + index = 849, 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'), - ), + 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""", + shortDesc = """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, + index = 850, 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'), - ), + 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""", + shortDesc = """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, + index = 851, 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'), - ), + 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""", + shortDesc = """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, + index = 852, 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'), - ), + 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""", + shortDesc = """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, + index = 853, 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'), - ), + 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""", + shortDesc = """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, + index = 854, 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'), - ), + 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""", + shortDesc = """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, + index = 855, 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'), - ), + 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""", + shortDesc = """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, + index = 856, 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'), - ), + 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""", + shortDesc = """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, + index = 857, 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'), - ), + 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""", + shortDesc = """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, + index = 858, 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'), - ), + 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""", + shortDesc = """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, + index = 859, 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'), - ), + 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""", + shortDesc = """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, + index = 860, 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'), - ), + 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""", + shortDesc = """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, + index = 861, 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'), - ), + 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""", + shortDesc = """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, + index = 862, 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'), - ), + 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""", + shortDesc = """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, + index = 863, 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'), - ), + 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""", + shortDesc = """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, + index = 864, 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'), - ), + 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""", + shortDesc = """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, + index = 865, 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'), - ), + 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""", + shortDesc = """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, + index = 866, 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'), - ), + 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""", + shortDesc = """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, + index = 867, 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'), - ), + 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""", + shortDesc = """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, + index = 868, 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'), - ), + 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""", + shortDesc = """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, + index = 869, 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'), - ), + 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""", + shortDesc = """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, + index = 870, 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'), - ), + 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""", + shortDesc = """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, + index = 871, 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'), - ), + 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""", + shortDesc = """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, + index = 872, 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'), - ), + 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""", + shortDesc = """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, + index = 873, 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'), - ), + 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""", + shortDesc = """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, + index = 874, 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'), - ), + 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""", + shortDesc = """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, + index = 875, 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'), - ), + 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""", + shortDesc = """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, + index = 876, 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'), - ), + 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""", + shortDesc = """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, + index = 877, 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'), - ), + 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""", + shortDesc = """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, + index = 878, 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'), - ), + 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""", + shortDesc = """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, + index = 879, 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'), - ), + 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""", + shortDesc = """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, + index = 880, 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'), - ), + 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""", + shortDesc = """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, + index = 881, 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'), - ), + 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""", + shortDesc = """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, + index = 882, 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'), - ), + 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""", + shortDesc = """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, + index = 883, 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'), - ), + 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""", + shortDesc = """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, + index = 884, 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'), - ), + 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""", + shortDesc = """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, + index = 885, 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'), - ), + 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""", + shortDesc = """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, + index = 886, 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'), - ), + 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""", + shortDesc = """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, + index = 887, 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'), - ), + 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""", + shortDesc = """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, + index = 888, 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'), - ), + 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""", + shortDesc = """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, + index = 889, 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'), - ), + 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""", + shortDesc = """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, + index = 890, 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'), - ), + 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""", + shortDesc = """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, + index = 891, 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'), - ), + 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""", + shortDesc = """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, + index = 892, 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'), - ), + 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""", + shortDesc = """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, + index = 893, 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'), - ), + 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""", + shortDesc = """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, + index = 894, 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'), - ), + 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""", + shortDesc = """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, + index = 895, 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'), - ), + 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""", + shortDesc = """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, + index = 896, 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'), - ), + 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""", + shortDesc = """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, + index = 897, 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'), - ), + 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""", + shortDesc = """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, + index = 898, 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'), - ), + 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""", + shortDesc = """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, + index = 899, 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'), - ), + 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""", + shortDesc = """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, + index = 900, 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'), - ), + 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""", + shortDesc = """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, + index = 901, 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'), - ), + 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""", + shortDesc = """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, + index = 902, 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'), - ), + 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""", + shortDesc = """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, + index = 903, 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'), - ), + 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""", + shortDesc = """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, + index = 904, 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'), - ), + 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""", + shortDesc = """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, + index = 905, 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'), - ), + 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""", + shortDesc = """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, + index = 906, 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'), - ), + 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""", + shortDesc = """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, + index = 907, 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'), - ), + 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""", + shortDesc = """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, + index = 908, 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'), - ), + 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""", + shortDesc = """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, + index = 909, 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'), - ), + 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""", + shortDesc = """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, + index = 910, 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'), - ), + 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""", + shortDesc = """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, + index = 911, 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'), - ), + 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""", + shortDesc = """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, + index = 912, 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'), - ), + 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""", + shortDesc = """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, + index = 913, 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'), - ), + 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""", + shortDesc = """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, + index = 914, 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'), - ), + 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""", + shortDesc = """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, + index = 915, 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'), - ), + 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""", + shortDesc = """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, + index = 916, 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'), - ), + 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""", + shortDesc = """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, + index = 917, 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'), - ), + 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""", + shortDesc = """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, + index = 918, 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'), - ), + 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""", + shortDesc = """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, + index = 919, 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'), - ), + 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""", + shortDesc = """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, + index = 920, 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'), - ), + 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""", + shortDesc = """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, + index = 921, 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'), - ), + 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""", + shortDesc = """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, + index = 922, 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'), - ), + 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""", + shortDesc = """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, + index = 923, 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'), - ), + 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""", + shortDesc = """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, + index = 924, 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'), - ), + 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""", + shortDesc = """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, + index = 925, 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'), - ), + 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""", + shortDesc = """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, + index = 926, 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'), - ), + 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""", + shortDesc = """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, + index = 927, 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'), - ), + 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""", + shortDesc = """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, + index = 928, 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'), - ), + 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""", + shortDesc = """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, + index = 929, 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'), - ), + 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""", + shortDesc = """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, + index = 930, 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'), - ), + 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""", + shortDesc = """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, + index = 931, 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'), - ), + 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""", + shortDesc = """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, + index = 932, 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'), - ), + 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""", + shortDesc = """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, + index = 933, 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'), - ), + 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""", + shortDesc = """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, + index = 934, 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'), - ), + 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""", + shortDesc = """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, + index = 935, 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'), - ), + 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""", + shortDesc = """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, + index = 936, 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'), - ), + 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""", + shortDesc = """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, + index = 937, 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'), - ), + 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""", + shortDesc = """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, + index = 938, 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'), - ), + 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""", + shortDesc = """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, + index = 939, 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'), - ), + 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""", + shortDesc = """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, + index = 940, 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'), - ), + 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""", + shortDesc = """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, + index = 941, 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'), - ), + 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""", + shortDesc = """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, + index = 942, 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'), - ), + 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""", + shortDesc = """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, + index = 943, 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'), - ), + 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""", + shortDesc = """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, + index = 944, 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'), - ), + 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""", + shortDesc = """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, + index = 945, 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'), - ), + 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""", + shortDesc = """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, + index = 946, 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'), - ), + 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""", + shortDesc = """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, + index = 947, 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'), - ), + 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""", + shortDesc = """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, + index = 948, 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'), - ), + 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""", + shortDesc = """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, + index = 949, 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'), - ), + 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""", + shortDesc = """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, + index = 950, 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'), - ), + 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""", + shortDesc = """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, + index = 951, 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'), - ), + 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""", + shortDesc = """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, + index = 952, 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'), - ), + 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""", + shortDesc = """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, + index = 953, 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'), - ), + 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""", + shortDesc = """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, + index = 954, 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'), - ), + 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""", + shortDesc = """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, + index = 955, 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'), - ), + 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""", + shortDesc = """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, + index = 956, 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'), - ), + 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""", + shortDesc = """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, + index = 957, 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'), - ), + 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""", + shortDesc = """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, + index = 958, 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'), - ), + 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""", + shortDesc = """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, + index = 959, 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'), - ), + 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""", + shortDesc = """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, + index = 960, 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'), - ), + 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""", + shortDesc = """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, + index = 961, 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'), - ), + 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""", + shortDesc = """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, + index = 962, 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'), - ), + 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""", + shortDesc = """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, + index = 963, 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'), - ), + 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""", + shortDesc = """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, + index = 964, 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'), - ), + 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""", + shortDesc = """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, + index = 965, 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'), - ), + 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""", + shortDesc = """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, + index = 966, 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'), - ), + 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""", + shortDesc = """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, + index = 967, 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'), - ), + 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""", + shortDesc = """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, + index = 968, 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'), - ), + 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""", + shortDesc = """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, + index = 969, 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'), - ), + 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""", + shortDesc = """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, + index = 970, 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'), - ), + 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""", + shortDesc = """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, + index = 971, 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'), - ), + 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""", + shortDesc = """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, + index = 972, 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'), - ), + 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""", + shortDesc = """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, + index = 973, 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'), - ), + 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""", + shortDesc = """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, + index = 974, 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'), - ), + 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""", + shortDesc = """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, + index = 975, 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'), - ), + 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""", + shortDesc = """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, + index = 976, 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'), - ), + 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""", + shortDesc = """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, + index = 977, 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'), - ), + 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""", + shortDesc = """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, + index = 978, 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'), - ), + 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""", + shortDesc = """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, + index = 979, 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'), - ), + 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""", + shortDesc = """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, + index = 980, 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'), - ), + 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""", + shortDesc = """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, + index = 981, 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'), - ), + 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""", + shortDesc = """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, + index = 982, 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'), - ), + 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""", + shortDesc = """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, + index = 983, 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'), - ), + 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""", + shortDesc = """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, + index = 984, 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'), - ), + 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""", + shortDesc = """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, + index = 985, 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'), - ), + 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""", + shortDesc = """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, + index = 986, 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'), - ), + 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""", + shortDesc = """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, + index = 987, 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'), - ), + 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""", + shortDesc = """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, + index = 988, 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'), - ), + 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""", + shortDesc = """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, + index = 989, 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'), - ), + 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""", + shortDesc = """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, + index = 990, 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'), - ), + 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""", + shortDesc = """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, + index = 991, 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'), - ), + 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""", + shortDesc = """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, + index = 992, 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'), - ), + 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""", + shortDesc = """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, + index = 993, 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'), - ), + 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""", + shortDesc = """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, + index = 994, 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'), - ), + 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""", + shortDesc = """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, + index = 995, 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'), - ), + 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""", + shortDesc = """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, + index = 996, 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'), - ), + 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""", + shortDesc = """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, + index = 997, 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'), - ), + 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""", + shortDesc = """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, + index = 998, 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'), - ), + 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""", + shortDesc = """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, + index = 999, 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'), - ), + 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""", + shortDesc = """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, + index = 1000, 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'), - ), + 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""", + shortDesc = """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, + index = 1001, 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'), - ), + 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""", + shortDesc = """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, + index = 1002, 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'), - ), + 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""", + shortDesc = """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, + index = 1003, 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'), - ), + 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""", + shortDesc = """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, + index = 1004, 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'), - ), + 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""", + shortDesc = """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, + index = 1005, 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'), - ), + 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""", + shortDesc = """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, + index = 1006, 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'), - ), + 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""", + shortDesc = """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, + index = 1007, 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'), - ), + 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""", + shortDesc = """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, + index = 1008, 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'), - ), + 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""", + shortDesc = """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, + index = 1009, 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'), - ), + 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""", + shortDesc = """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, + index = 1010, 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'), - ), + 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""", + shortDesc = """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, + index = 1011, 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'), - ), + 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""", + shortDesc = """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, + index = 1012, 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'), - ), + 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""", + shortDesc = """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, + index = 1013, 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'), - ), + 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""", + shortDesc = """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, + index = 1014, 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'), - ), + 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""", + shortDesc = """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, + index = 1015, 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'), - ), + 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""", + shortDesc = """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, + index = 1016, 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'), - ), + 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""", + shortDesc = """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, + index = 1017, 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'), - ), + 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""", + shortDesc = """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, + index = 1018, 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'), - ), + 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""", + shortDesc = """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, + index = 1019, 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'), - ), + 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""", + shortDesc = """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, + index = 1020, 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'), - ), + 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""", + shortDesc = """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, + index = 1021, 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'), - ), + 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""", + shortDesc = """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, + index = 1022, 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'), - ), + 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""", + shortDesc = """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, + index = 1023, 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'), - ), + 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""", + shortDesc = """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, + index = 1024, 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'), - ), + 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""", + shortDesc = """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, + index = 1025, 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'), - ), + 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""", + shortDesc = """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, + index = 1026, 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'), - ), + 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""", + shortDesc = """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, + index = 1027, 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'), - ), + 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""", + shortDesc = """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, + index = 1028, 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'), - ), + 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""", + shortDesc = """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, + index = 1029, 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'), - ), + 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""", + shortDesc = """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, + index = 1030, 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'), - ), + 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""", + shortDesc = """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, + index = 1031, 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'), - ), + 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""", + shortDesc = """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, + index = 1032, 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'), - ), + 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""", + shortDesc = """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, + index = 1033, 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'), - ), + 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""", + shortDesc = """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, + index = 1034, 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'), - ), + 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""", + shortDesc = """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, + index = 1035, 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'), - ), + 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""", + shortDesc = """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, + index = 1036, 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'), - ), + 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""", + shortDesc = """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, + index = 1037, 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'), - ), + 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""", + shortDesc = """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, + index = 1038, 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'), - ), + 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""", + shortDesc = """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, + index = 1039, 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'), - ), + 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""", + shortDesc = """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, + index = 1040, 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'), - ), + 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""", + shortDesc = """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, + index = 1041, 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'), - ), + 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""", + shortDesc = """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, + index = 1042, 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'), - ), + 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""", + shortDesc = """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, + index = 1043, 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'), - ), + 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""", + shortDesc = """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, + index = 1044, 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'), - ), + 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""", + shortDesc = """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, + index = 1045, 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'), - ), + 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""", + shortDesc = """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, + index = 1046, 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'), - ), + 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""", + shortDesc = """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, + index = 1047, 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'), - ), + 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""", + shortDesc = """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, + index = 1048, 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'), - ), + 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""", + shortDesc = """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, + index = 1049, 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'), - ), + 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""", + shortDesc = """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, + index = 1050, 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'), - ), + 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""", + shortDesc = """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, + index = 1051, 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'), - ), + 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""", + shortDesc = """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, + index = 1052, 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'), - ), + 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""", + shortDesc = """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, + index = 1053, 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'), - ), + 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""", + shortDesc = """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, + index = 1054, 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'), - ), + 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""", + shortDesc = """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, + index = 1055, 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'), - ), + 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""", + shortDesc = """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, + index = 1056, 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'), - ), + 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""", + shortDesc = """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, + index = 1057, 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'), - ), + 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""", + shortDesc = """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, + index = 1058, 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'), - ), + 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""", + shortDesc = """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, + index = 1059, 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'), - ), + 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""", + shortDesc = """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, + index = 1060, 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'), - ), + 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""", + shortDesc = """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, + index = 1061, 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'), - ), + 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""", + shortDesc = """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, + index = 1062, 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'), - ), + 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""", + shortDesc = """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, + index = 1063, 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'), - ), + 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""", + shortDesc = """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, + index = 1064, 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'), - ), + 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""", + shortDesc = """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, + index = 1065, 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'), - ), + 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""", + shortDesc = """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, + index = 1066, 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'), - ), + 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""", + shortDesc = """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, + index = 1067, 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'), - ), + 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""", + shortDesc = """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, + index = 1068, 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'), - ), + 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""", + shortDesc = """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, + index = 1069, 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'), - ), + 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""", + shortDesc = """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, + index = 1070, 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'), - ), + 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""", + shortDesc = """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, + index = 1071, 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'), - ), + 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""", + shortDesc = """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, + index = 1072, 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'), - ), + 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""", + shortDesc = """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, + index = 1073, 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'), - ), + 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""", + shortDesc = """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, + index = 1074, 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'), - ), + 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""", + shortDesc = """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, + index = 1075, 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'), - ), + 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""", + shortDesc = """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, + index = 1076, 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'), - ), + 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""", + shortDesc = """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, + index = 1077, 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'), - ), + 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""", + shortDesc = """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, + index = 1078, 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'), - ), + 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""", + shortDesc = """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, + index = 1079, 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'), - ), + 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""", + shortDesc = """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, + index = 1080, 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'), - ), + 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""", + shortDesc = """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, + index = 1081, 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'), - ), + 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""", + shortDesc = """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, + index = 1082, 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'), - ), + 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""", + shortDesc = """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, + index = 1083, 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'), - ), + 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""", + shortDesc = """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, + index = 1084, 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'), - ), + 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""", + shortDesc = """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, + index = 1085, 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'), - ), + 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""", + shortDesc = """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, + index = 1086, 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'), - ), + 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""", + shortDesc = """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, + index = 1087, 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'), - ), + 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""", + shortDesc = """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, + index = 1088, 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'), - ), + 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""", + shortDesc = """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, + index = 1089, 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'), - ), + 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""", + shortDesc = """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, + index = 1090, 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'), - ), + 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""", + shortDesc = """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, + index = 1091, 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'), - ), + 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""", + shortDesc = """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, + index = 1092, 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'), - ), + 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""", + shortDesc = """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, + index = 1093, 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'), - ), + 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""", + shortDesc = """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, + index = 1094, 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'), - ), + 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""", + shortDesc = """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, + index = 1095, 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'), - ), + 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""", + shortDesc = """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, + index = 1096, 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'), - ), + 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""", + shortDesc = """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, + index = 1097, 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'), - ), + 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""", + shortDesc = """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, + index = 1098, 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'), - ), + 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""", + shortDesc = """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, + index = 1099, 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'), - ), + 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""", + shortDesc = """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, + index = 1100, 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'), - ), + 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""", + shortDesc = """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, + index = 1101, 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'), - ), + 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""", + shortDesc = """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, + index = 1102, 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'), - ), + 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""", + shortDesc = """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, + index = 1103, 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'), - ), + 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""", + shortDesc = """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, + index = 1104, 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'), - ), + 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""", + shortDesc = """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, + index = 1105, 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'), - ), + 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""", + shortDesc = """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, + index = 1106, 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'), - ), + 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""", + shortDesc = """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, + index = 1107, 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'), - ), + 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""", + shortDesc = """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, + index = 1108, 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'), - ), + 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""", + shortDesc = """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, + index = 1109, 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'), - ), + 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""", + shortDesc = """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, + index = 1110, 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'), - ), + 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""", + shortDesc = """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, + index = 1111, 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'), - ), + 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""", + shortDesc = """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, + index = 1112, 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'), - ), + 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""", + shortDesc = """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, + index = 1113, 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'), - ), + 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""", + shortDesc = """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, + index = 1114, 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'), - ), + 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""", + shortDesc = """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, + index = 1115, 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'), - ), + 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""", + shortDesc = """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, + index = 1116, 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'), - ), + 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""", + shortDesc = """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, + index = 1117, 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'), - ), + 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""", + shortDesc = """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, + index = 1118, 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'), - ), + 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""", + shortDesc = """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, + index = 1119, 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'), - ), + 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""", + shortDesc = """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, + index = 1120, 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'), - ), + 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""", + shortDesc = """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, + index = 1121, 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'), - ), + 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""", + shortDesc = """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, + index = 1122, 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'), - ), + 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""", + shortDesc = """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, + index = 1123, 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'), - ), + 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""", + shortDesc = """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, + index = 1124, 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'), - ), + 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""", + shortDesc = """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, + index = 1125, 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'), - ), + 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""", + shortDesc = """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, + index = 1126, 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'), - ), + 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""", + shortDesc = """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, + index = 1127, 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'), - ), + 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""", + shortDesc = """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, + index = 1128, 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'), - ), + 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""", + shortDesc = """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, + index = 1129, 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'), - ), + 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""", + shortDesc = """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, + index = 1130, 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'), - ), + 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""", + shortDesc = """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, + index = 1131, 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'), - ), + 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""", + shortDesc = """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, + index = 1132, 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'), - ), + 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""", + shortDesc = """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, + index = 1133, 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'), - ), + 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""", + shortDesc = """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, + index = 1134, 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'), - ), + 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""", + shortDesc = """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, + index = 1135, 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'), - ), + 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""", + shortDesc = """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, + index = 1136, 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'), - ), + 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""", + shortDesc = """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, + index = 1137, 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'), - ), + 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""", + shortDesc = """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, + index = 1138, 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'), - ), + 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""", + shortDesc = """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, + index = 1139, 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'), - ), + 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""", + shortDesc = """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, + index = 1140, 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'), - ), + 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""", + shortDesc = """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, + index = 1141, 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'), - ), + 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""", + shortDesc = """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, + index = 1142, 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'), - ), + 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""", + shortDesc = """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, + index = 1143, 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'), - ), + 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""", + shortDesc = """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, + index = 1144, 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'), - ), + 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""", + shortDesc = """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, + index = 1145, 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'), - ), + 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""", + shortDesc = """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, + index = 1146, 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'), - ), + 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""", + shortDesc = """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, + index = 1147, 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'), - ), + 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""", + shortDesc = """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, + index = 1148, 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'), - ), + 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""", + shortDesc = """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, + index = 1149, 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'), - ), + 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""", + shortDesc = """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, + index = 1150, 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'), - ), + 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""", + shortDesc = """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, + index = 1151, 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'), - ), + 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""", + shortDesc = """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, + index = 1152, 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'), - ), + 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""", + shortDesc = """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, + index = 1153, 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'), - ), + 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""", + shortDesc = """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, + index = 1154, 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'), - ), + 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""", + shortDesc = """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, + index = 1155, 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'), - ), + 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""", + shortDesc = """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, + index = 1156, 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'), - ), + 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""", + shortDesc = """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, + index = 1157, 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'), - ), + 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""", + shortDesc = """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, + index = 1158, 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'), - ), + 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""", + shortDesc = """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, + index = 1159, 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'), - ), + 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""", + shortDesc = """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, + index = 1160, 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'), - ), + 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""", + shortDesc = """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, + index = 1161, 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'), - ), + 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""", + shortDesc = """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, + index = 1162, 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'), - ), + 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""", + shortDesc = """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, + index = 1163, 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'), - ), + 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""", + shortDesc = """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, + index = 1164, 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'), - ), + 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""", + shortDesc = """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, + index = 1165, 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'), - ), + 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""", + shortDesc = """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, + index = 1166, 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'), - ), + 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""", + shortDesc = """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, + index = 1167, 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'), - ), + 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""", + shortDesc = """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, + index = 1168, 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'), - ), + 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""", + shortDesc = """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, + index = 1169, 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'), - ), + 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""", + shortDesc = """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, + index = 1170, 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'), - ), + 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""", + shortDesc = """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, + index = 1171, 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'), - ), + 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""", + shortDesc = """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, + index = 1172, 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'), - ), + 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""", + shortDesc = """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, + index = 1173, 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'), - ), + 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""", + shortDesc = """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, + index = 1174, 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'), - ), + 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""", + shortDesc = """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, + index = 1175, 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'), - ), + 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""", + shortDesc = """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, + index = 1176, 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'), - ), + 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""", + shortDesc = """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, + index = 1177, 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'), - ), + 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""", + shortDesc = """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, + index = 1178, 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'), - ), + 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""", + shortDesc = """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, + index = 1179, 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'), - ), + 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""", + shortDesc = """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, + index = 1180, 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'), - ), + 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""", + shortDesc = """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, + index = 1181, 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'), - ), + 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""", + shortDesc = """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, + index = 1182, 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'), - ), + 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""", + shortDesc = """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, + index = 1183, 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'), - ), + 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""", + shortDesc = """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, + index = 1184, 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'), - ), + 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""", + shortDesc = """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, + index = 1185, 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'), - ), + 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""", + shortDesc = """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, + index = 1186, 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'), - ), + 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""", + shortDesc = """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, + index = 1187, 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'), - ), + 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""", + shortDesc = """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, + index = 1188, 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'), - ), + 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""", + shortDesc = """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, + index = 1189, 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'), - ), + 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""", + shortDesc = """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, + index = 1190, 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'), - ), + 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""", + shortDesc = """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, + index = 1191, 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'), - ), + 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""", + shortDesc = """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, + index = 1192, 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'), - ), + 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""", + shortDesc = """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, + index = 1193, 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'), - ), + 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""", + shortDesc = """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, + index = 1194, 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'), - ), + 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""", + shortDesc = """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, + index = 1195, 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'), - ), + 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""", + shortDesc = """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, + index = 1196, 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'), - ), + 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""", + shortDesc = """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, + index = 1197, 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'), - ), + 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""", + shortDesc = """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, + index = 1198, 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'), - ), + 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""", + shortDesc = """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, + index = 1199, 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'), - ), + 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""", + shortDesc = """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, + index = 1200, 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'), - ), + 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""", + shortDesc = """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, + index = 1201, 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'), - ), + 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""", + shortDesc = """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, + index = 1202, 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'), - ), + 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""", + shortDesc = """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, + index = 1203, 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'), - ), + 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""", + shortDesc = """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, + index = 1204, 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'), - ), + 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""", + shortDesc = """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, + index = 1205, 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'), - ), + 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""", + shortDesc = """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, + index = 1206, 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'), - ), + 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""", + shortDesc = """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, + index = 1207, 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'), - ), + 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""", + shortDesc = """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, + index = 1208, 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'), - ), + 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""", + shortDesc = """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, + index = 1209, 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'), - ), + 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""", + shortDesc = """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, + index = 1210, 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'), - ), + 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""", + shortDesc = """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, + index = 1211, 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'), - ), + 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""", + shortDesc = """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, + index = 1212, 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'), - ), + 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""", + shortDesc = """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, + index = 1213, 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'), - ), + 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""", + shortDesc = """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, + index = 1214, 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'), - ), + 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""", + shortDesc = """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, + index = 1215, 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'), - ), + 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""", + shortDesc = """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, + index = 1216, 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'), - ), + 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""", + shortDesc = """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, + index = 1217, 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'), - ), + 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""", + shortDesc = """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, + index = 1218, 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'), - ), + 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""", + shortDesc = """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, + index = 1219, 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'), - ), + 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""", + shortDesc = """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, + index = 1220, 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'), - ), + 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""", + shortDesc = """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, + index = 1221, 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'), - ), + 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""", + shortDesc = """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, + index = 1222, 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'), - ), + 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""", + shortDesc = """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, + index = 1223, 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'), - ), + 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""", + shortDesc = """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, + index = 1224, 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'), - ), + 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""", + shortDesc = """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, + index = 1225, 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'), - ), + 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""", + shortDesc = """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, + index = 1226, 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'), - ), + 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""", + shortDesc = """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, + index = 1227, 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'), - ), + 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""", + shortDesc = """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, + index = 1228, 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'), - ), + 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""", + shortDesc = """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, + index = 1229, 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'), - ), + 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""", + shortDesc = """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, + index = 1230, 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'), - ), + 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""", + shortDesc = """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, + index = 1231, 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'), - ), + 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""", + shortDesc = """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, + index = 1232, 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'), - ), + 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""", + shortDesc = """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, + index = 1233, 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'), - ), + 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""", + shortDesc = """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, + index = 1234, 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'), - ), + 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""", + shortDesc = """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, + index = 1235, 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'), - ), + 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""", + shortDesc = """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, + index = 1236, 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'), - ), + 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""", + shortDesc = """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, + index = 1237, 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'), - ), + 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""", + shortDesc = """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, + index = 1238, 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'), - ), + 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""", + shortDesc = """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, + index = 1239, 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'), - ), + 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""", + shortDesc = """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, + index = 1240, 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'), - ), + 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""", + shortDesc = """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, + index = 1241, 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'), - ), + 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""", + shortDesc = """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, + index = 1242, 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'), - ), + 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""", + shortDesc = """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, + index = 1243, 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'), - ), + 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""", + shortDesc = """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, + index = 1244, 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'), - ), + 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""", + shortDesc = """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, + index = 1245, 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'), - ), + 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""", + shortDesc = """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, + index = 1246, 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'), - ), + 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""", + shortDesc = """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, + index = 1247, 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'), - ), + 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""", + shortDesc = """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, + index = 1248, 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'), - ), + 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""", + shortDesc = """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, + index = 1249, 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'), - ), + 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""", + shortDesc = """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, + index = 1250, 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'), - ), + 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""", + shortDesc = """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, + index = 1251, 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'), - ), + 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""", + shortDesc = """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, + index = 1252, 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'), - ), + 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""", + shortDesc = """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, + index = 1253, 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'), - ), + 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""", + shortDesc = """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, + index = 1254, 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'), - ), + 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""", + shortDesc = """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, + index = 1255, 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'), - ), + 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""", + shortDesc = """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, + index = 1256, 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'), - ), + 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""", + shortDesc = """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, + index = 1257, 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'), - ), + 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""", + shortDesc = """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, + index = 1258, 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'), - ), + 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""", + shortDesc = """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, + index = 1259, 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'), - ), + 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""", + shortDesc = """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, + index = 1260, 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'), - ), + 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""", + shortDesc = """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, + index = 1261, 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'), - ), + 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""", + shortDesc = """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, + index = 1262, 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'), - ), + 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""", + shortDesc = """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, + index = 1263, 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'), - ), + 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""", + shortDesc = """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, + index = 1264, 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'), - ), + 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""", + shortDesc = """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, + index = 1265, 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'), - ), + 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""", + shortDesc = """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, + index = 1266, 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'), - ), + 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""", + shortDesc = """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, + index = 1267, 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'), - ), + 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""", + shortDesc = """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, + index = 1268, 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'), - ), + 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""", + shortDesc = """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, + index = 1269, 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'), - ), + 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""", + shortDesc = """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, + index = 1270, 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'), - ), + 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""", + shortDesc = """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, + index = 1271, 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'), - ), + 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""", + shortDesc = """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, + index = 1272, 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'), - ), + 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""", + shortDesc = """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, + index = 1273, 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'), - ), + 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""", + shortDesc = """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, + index = 1274, 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'), - ), + 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""", + shortDesc = """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, + index = 1275, 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'), - ), + 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""", + shortDesc = """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, + index = 1276, 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'), - ), + 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""", + shortDesc = """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, + index = 1277, 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'), - ), + 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""", + shortDesc = """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, + index = 1278, 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'), - ), + 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""", + shortDesc = """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, + index = 1279, 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'), - ), + 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""", + shortDesc = """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, + index = 1280, 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'), - ), + 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""", + shortDesc = """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, + index = 1281, 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'), - ), + 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""", + shortDesc = """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, + index = 1282, 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'), - ), + 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""", + shortDesc = """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, + index = 1283, 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'), - ), + 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""", + shortDesc = """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, + index = 1284, 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'), - ), + 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""", + shortDesc = """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, + index = 1285, 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'), - ), + 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""", + shortDesc = """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, + index = 1286, 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'), - ), + 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""", + shortDesc = """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, + index = 1287, 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'), - ), + 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""", + shortDesc = """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, + index = 1288, 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'), - ), + 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""", + shortDesc = """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, + index = 1289, 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'), - ), + 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""", + shortDesc = """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, + index = 1290, 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'), - ), + 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""", + shortDesc = """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, + index = 1291, 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'), - ), + 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""", + shortDesc = """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, + index = 1292, 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'), - ), + 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""", + shortDesc = """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, + index = 1293, 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'), - ), + 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""", + shortDesc = """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, + index = 1294, 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'), - ), + 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""", + shortDesc = """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, + index = 1295, 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'), - ), + 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""", + shortDesc = """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, + index = 1296, 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'), - ), + 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""", + shortDesc = """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, + index = 1297, 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'), - ), + 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""", + shortDesc = """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, + index = 1298, 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'), - ), + 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""", + shortDesc = """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, + index = 1299, 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'), - ), + 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""", + shortDesc = """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, + index = 1300, 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'), - ), + 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""", + shortDesc = """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, + index = 1301, 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'), - ), + 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""", + shortDesc = """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, + index = 1302, 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'), - ), + 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""", + shortDesc = """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, + index = 1303, 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'), - ), + 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""", + shortDesc = """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, + index = 1304, 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'), - ), + 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""", + shortDesc = """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, + index = 1305, 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'), - ), + 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""", + shortDesc = """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, + index = 1306, 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'), - ), + 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""", + shortDesc = """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, + index = 1307, 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'), - ), + 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""", + shortDesc = """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, + index = 1308, 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'), - ), + 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""", + shortDesc = """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, + index = 1309, 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'), - ), + 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""", + shortDesc = """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, + index = 1310, 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'), - ), + 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""", + shortDesc = """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, + index = 1311, 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'), - ), + 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""", + shortDesc = """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, + index = 1312, 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'), - ), + 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""", + shortDesc = """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, + index = 1313, 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'), - ), + 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""", + shortDesc = """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, + index = 1314, 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'), - ), + 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""", + shortDesc = """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, + index = 1315, 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'), - ), + 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""", + shortDesc = """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, + index = 1316, 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'), - ), + 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""", + shortDesc = """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, + index = 1317, 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'), - ), + 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""", + shortDesc = """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, + index = 1318, 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'), - ), + 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""", + shortDesc = """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, + index = 1319, 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'), - ), + 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""", + shortDesc = """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, + index = 1320, 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'), - ), + 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""", + shortDesc = """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, + index = 1321, 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'), - ), + 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""", + shortDesc = """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, + index = 1322, 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'), - ), + 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""", + shortDesc = """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, + index = 1323, 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'), - ), + 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""", + shortDesc = """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, + index = 1324, 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'), - ), + 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""", + shortDesc = """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, + index = 1325, 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'), - ), + 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""", + shortDesc = """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, + index = 1326, 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'), - ), + 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""", + shortDesc = """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, + index = 1327, 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'), - ), + 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""", + shortDesc = """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, + index = 1328, 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'), - ), + 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""", + shortDesc = """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, + index = 1329, 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'), - ), + 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""", + shortDesc = """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, + index = 1330, 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'), - ), + 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""", + shortDesc = """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, + index = 1331, 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'), - ), + 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""", + shortDesc = """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, + index = 1332, 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'), - ), + 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""", + shortDesc = """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, + index = 1333, 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'), - ), + 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""", + shortDesc = """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, + index = 1334, 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'), - ), + 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""", + shortDesc = """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, + index = 1335, 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'), - ), + 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""", + shortDesc = """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, + index = 1336, 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'), - ), + 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""", + shortDesc = """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, + index = 1337, 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'), - ), + 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""", + shortDesc = """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, + index = 1338, 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'), - ), + 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""", + shortDesc = """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, + index = 1339, 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'), - ), + 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""", + shortDesc = """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, + index = 1340, 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'), - ), + 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""", + shortDesc = """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, + index = 1341, 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'), - ), + 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""", + shortDesc = """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, + index = 1342, 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'), - ), + 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""", + shortDesc = """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, + index = 1343, 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'), - ), + 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""", + shortDesc = """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, + index = 1344, 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'), - ), + 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""", + shortDesc = """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, + index = 1345, 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'), - ), + 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""", + shortDesc = """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, + index = 1346, 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'), - ), + 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""", + shortDesc = """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, + index = 1347, 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'), - ), + 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""", + shortDesc = """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, + index = 1348, 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'), - ), + 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""", + shortDesc = """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, + index = 1349, 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'), - ), + 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""", + shortDesc = """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, + index = 1350, 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'), - ), + 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""", + shortDesc = """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, + index = 1351, 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'), - ), + 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""", + shortDesc = """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, + index = 1352, 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'), - ), + 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""", + shortDesc = """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, + index = 1353, 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'), - ), + 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""", + shortDesc = """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, + index = 1354, 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'), - ), + 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""", + shortDesc = """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, + index = 1355, 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'), - ), + 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""", + shortDesc = """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, + index = 1356, 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'), - ), + 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""", + shortDesc = """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, + index = 1357, 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'), - ), + 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""", + shortDesc = """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, + index = 1358, 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'), - ), + 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""", + shortDesc = """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, + index = 1359, 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'), - ), + 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""", + shortDesc = """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, + index = 1360, 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'), - ), + 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""", + shortDesc = """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, + index = 1361, 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'), - ), + 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""", + shortDesc = """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, + index = 1362, 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'), - ), + 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""", + shortDesc = """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, + index = 1363, 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'), - ), + 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""", + shortDesc = """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, + index = 1364, 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'), - ), + 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""", + shortDesc = """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, + index = 1365, 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'), - ), + 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""", + shortDesc = """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, + index = 1366, 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'), - ), + 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""", + shortDesc = """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, + index = 1367, 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'), - ), + 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""", + shortDesc = """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, + index = 1368, 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'), - ), + 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""", + shortDesc = """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, + index = 1369, 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'), - ), + 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""", + shortDesc = """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, + index = 1370, 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'), - ), + 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""", + shortDesc = """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, + index = 1371, 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'), - ), + 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""", + shortDesc = """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, + index = 1372, 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'), - ), + 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""", + shortDesc = """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, + index = 1373, 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'), - ), + 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""", + shortDesc = """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, + index = 1374, 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'), - ), + 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""", + shortDesc = """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, + index = 1375, 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'), - ), + 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""", + shortDesc = """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, + index = 1376, 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'), - ), + 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""", + shortDesc = """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, + index = 1377, 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'), - ), + 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""", + shortDesc = """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, + index = 1378, 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'), - ), + 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""", + shortDesc = """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, + index = 1379, 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'), - ), + 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""", + shortDesc = """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, + index = 1380, 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'), - ), + 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""", + shortDesc = """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, + index = 1381, 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'), - ), + 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""", + shortDesc = """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, + index = 1382, 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'), - ), + 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""", + shortDesc = """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, + index = 1383, 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'), - ), + 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""", + shortDesc = """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, + index = 1384, 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'), - ), + 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""", + shortDesc = """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, + index = 1385, 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'), - ), + 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""", + shortDesc = """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, + index = 1386, 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'), - ), + 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""", + shortDesc = """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, + index = 1387, 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'), - ), + 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""", + shortDesc = """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, + index = 1388, 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'), - ), + 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""", + shortDesc = """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, + index = 1389, 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'), - ), + 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""", + shortDesc = """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, + index = 1390, 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'), - ), + 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""", + shortDesc = """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, + index = 1391, 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'), - ), + 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""", + shortDesc = """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, + index = 1392, 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'), - ), + 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""", + shortDesc = """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, + index = 1393, 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'), - ), + 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""", + shortDesc = """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, + index = 1394, 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'), - ), + 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""", + shortDesc = """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, + index = 1395, 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'), - ), + 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""", + shortDesc = """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, + index = 1396, 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'), - ), + 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""", + shortDesc = """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, + index = 1397, 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'), - ), + 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""", + shortDesc = """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, + index = 1398, 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'), - ), + 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""", + shortDesc = """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, + index = 1399, 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'), - ), + 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""", + shortDesc = """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, + index = 1400, 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'), - ), + 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""", + shortDesc = """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, + index = 1401, 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'), - ), + 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""", + shortDesc = """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, + index = 1402, 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'), - ), + 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""", + shortDesc = """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, + index = 1403, 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'), - ), + 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""", + shortDesc = """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, + index = 1404, 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'), - ), + 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""", + shortDesc = """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, + index = 1405, 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'), - ), + 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""", + shortDesc = """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, + index = 1406, 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'), - ), + 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""", + shortDesc = """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, + index = 1407, 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'), - ), + 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""", + shortDesc = """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, + index = 1408, 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'), - ), + 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""", + shortDesc = """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, + index = 1409, 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'), - ), + 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""", + shortDesc = """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, + index = 1410, 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'), - ), + 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""", + shortDesc = """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, + index = 1411, 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'), - ), + 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""", + shortDesc = """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, + index = 1412, 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'), - ), + 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""", + shortDesc = """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, + index = 1413, 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'), - ), + 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""", + shortDesc = """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, + index = 1414, 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'), - ), + 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""", + shortDesc = """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, + index = 1415, 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'), - ), + 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""", + shortDesc = """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, + index = 1416, 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'), - ), + 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""", + shortDesc = """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, + index = 1417, 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'), - ), + 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""", + shortDesc = """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, + index = 1418, 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'), - ), + 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""", + shortDesc = """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, + index = 1419, 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'), - ), + 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""", + shortDesc = """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, + index = 1420, 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'), - ), + 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""", + shortDesc = """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, + index = 1421, 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'), - ), + 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""", + shortDesc = """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, + index = 1422, 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'), - ), + 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""", + shortDesc = """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, + index = 1423, 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'), - ), + 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""", + shortDesc = """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, + index = 1424, 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'), - ), + 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""", + shortDesc = """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, + index = 1425, 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'), - ), + 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""", + shortDesc = """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, + index = 1426, 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'), - ), + 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""", + shortDesc = """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, + index = 1427, 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'), - ), + 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""", + shortDesc = """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, + index = 1428, 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'), - ), + 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""", + shortDesc = """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, + index = 1429, 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'), - ), + 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""", + shortDesc = """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, + index = 1430, 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'), - ), + 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""", + shortDesc = """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, + index = 1431, 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'), - ), + 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""", + shortDesc = """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, + index = 1432, 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'), - ), + 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""", + shortDesc = """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, + index = 1433, 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'), - ), + 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""", + shortDesc = """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, + index = 1434, 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'), - ), + 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""", + shortDesc = """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, + index = 1435, 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'), - ), + 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""", + shortDesc = """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, + index = 1436, 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'), - ), + 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""", + shortDesc = """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, + index = 1437, 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'), - ), + 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""", + shortDesc = """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, + index = 1438, 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'), - ), + 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""", + shortDesc = """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, + index = 1439, 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'), - ), + 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""", + shortDesc = """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, + index = 1440, 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'), - ), + 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""", + shortDesc = """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, + index = 1441, 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'), - ), + 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""", + shortDesc = """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, + index = 1442, 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'), - ), + 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""", + shortDesc = """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, + index = 1443, 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'), - ), + 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""", + shortDesc = """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, + index = 1444, 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'), - ), + 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""", + shortDesc = """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, + index = 1445, 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'), - ), + 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""", + shortDesc = """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, + index = 1446, 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'), - ), + 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""", + shortDesc = """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, + index = 1447, 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'), - ), + 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""", + shortDesc = """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, + index = 1448, 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'), - ), + 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""", + shortDesc = """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, + index = 1449, 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'), - ), + 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""", + shortDesc = """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, + index = 1450, 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'), - ), + 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""", + shortDesc = """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, + index = 1451, 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'), - ), + 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""", + shortDesc = """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, + index = 1452, 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'), - ), + 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""", + shortDesc = """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, + index = 1453, 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'), - ), + 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""", + shortDesc = """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, + index = 1454, 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'), - ), + 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""", + shortDesc = """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, + index = 1455, 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'), - ), + 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""", + shortDesc = """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, + index = 1456, 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'), - ), + 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""", + shortDesc = """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, + index = 1457, 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'), - ), + 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""", + shortDesc = """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, + index = 1458, 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'), - ), + 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""", + shortDesc = """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, + index = 1459, 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'), - ), + 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""", + shortDesc = """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, + index = 1460, 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'), - ), + 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""", + shortDesc = """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, + index = 1461, 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'), - ), + 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""", + shortDesc = """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, + index = 1462, 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'), - ), + 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""", + shortDesc = """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, + index = 1463, 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'), - ), + 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""", + shortDesc = """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, + index = 1464, 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'), - ), + 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""", + shortDesc = """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, + index = 1465, 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'), - ), + 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""", + shortDesc = """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, + index = 1466, 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'), - ), + 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""", + shortDesc = """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, + index = 1467, 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'), - ), + 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""", + shortDesc = """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, + index = 1468, 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'), - ), + 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""", + shortDesc = """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, + index = 1469, 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'), - ), + 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""", + shortDesc = """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, + index = 1470, 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'), - ), + 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""", + shortDesc = """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, + index = 1471, 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'), - ), + 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""", + shortDesc = """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, + index = 1472, 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'), - ), + 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""", + shortDesc = """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, + index = 1473, 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'), - ), + 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""", + shortDesc = """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, + index = 1474, 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'), - ), + 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""", + shortDesc = """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, + index = 1475, 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'), - ), + 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""", + shortDesc = """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, + index = 1476, 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'), - ), + 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""", + shortDesc = """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, + index = 1477, 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'), - ), + 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""", + shortDesc = """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, + index = 1478, 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'), - ), + 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""", + shortDesc = """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, + index = 1479, 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'), - ), + 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""", + shortDesc = """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, + index = 1480, 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'), - ), + 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""", + shortDesc = """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, + index = 1481, 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'), - ), + 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""", + shortDesc = """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, + index = 1482, 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'), - ), + 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""", + shortDesc = """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, + index = 1483, 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'), - ), + 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""", + shortDesc = """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, + index = 1484, 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'), - ), + 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""", + shortDesc = """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, + index = 1485, 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'), - ), + 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""", + shortDesc = """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, + index = 1486, 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'), - ), + 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""", + shortDesc = """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, + index = 1487, 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'), - ), + 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""", + shortDesc = """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, + index = 1488, 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'), - ), + 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""", + shortDesc = """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, + index = 1489, 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'), - ), + 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""", + shortDesc = """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, + index = 1490, 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'), - ), + 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""", + shortDesc = """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, + index = 1491, 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'), - ), + 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""", + shortDesc = """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, + index = 1492, 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'), - ), + 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""", + shortDesc = """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, + index = 1493, 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'), - ), + 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""", + shortDesc = """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, + index = 1494, 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'), - ), + 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""", + shortDesc = """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, + index = 1495, 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'), - ), + 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""", + shortDesc = """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, + index = 1496, 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'), - ), + 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""", + shortDesc = """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, + index = 1497, 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'), - ), + 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""", + shortDesc = """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, + index = 1498, 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'), - ), + 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""", + shortDesc = """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, + index = 1499, 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'), - ), + 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""", + shortDesc = """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, + index = 1500, 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'), - ), + 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""", + shortDesc = """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, + index = 1501, 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'), - ), + 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""", + shortDesc = """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, + index = 1502, 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'), - ), + 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""", + shortDesc = """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, + index = 1503, 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'), - ), + 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""", + shortDesc = """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, + index = 1504, 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'), - ), + 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""", + shortDesc = """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, + index = 1505, 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'), - ), + 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""", + shortDesc = """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, + index = 1506, 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'), - ), + 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""", + shortDesc = """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, + index = 1507, 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'), - ), + 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""", + shortDesc = """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, + index = 1508, 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'), - ), + 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""", + shortDesc = """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, + index = 1509, 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'), - ), + 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""", + shortDesc = """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, + index = 1510, 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'), - ), + 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""", + shortDesc = """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, + index = 1511, 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'), - ), + 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""", + shortDesc = """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, + index = 1512, 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'), - ), + 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""", + shortDesc = """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, + index = 1513, 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'), - ), + 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""", + shortDesc = """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, + index = 1514, 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'), - ), + 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""", + shortDesc = """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, + index = 1515, 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'), - ), + 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""", + shortDesc = """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, + index = 1516, 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'), - ), + 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""", + shortDesc = """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, + index = 1517, 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'), - ), + 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""", + shortDesc = """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, + index = 1518, 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'), - ), + 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""", + shortDesc = """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, + index = 1519, 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'), - ), + 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""", + shortDesc = """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, + index = 1520, 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'), - ), + 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""", + shortDesc = """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, + index = 1521, 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'), - ), + 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""", + shortDesc = """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, + index = 1522, 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'), - ), + 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""", + shortDesc = """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, + index = 1523, 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'), - ), + 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""", + shortDesc = """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, + index = 1524, 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'), - ), + 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""", + shortDesc = """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, + index = 1525, 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'), - ), + 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""", + shortDesc = """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, + index = 1526, 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'), - ), + 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""", + shortDesc = """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, + index = 1527, 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'), - ), + 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""", + shortDesc = """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, + index = 1528, 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'), - ), + 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""", + shortDesc = """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, + index = 1529, 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'), - ), + 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""", + shortDesc = """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, + index = 1530, 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'), - ), + 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""", + shortDesc = """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, + index = 1531, 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'), - ), + 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""", + shortDesc = """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, + index = 1532, 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'), - ), + 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""", + shortDesc = """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, + index = 1533, 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'), - ), + 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""", + shortDesc = """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, + index = 1534, 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'), - ), + 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""", + shortDesc = """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, + index = 1535, 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'), - ), + 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""", + shortDesc = """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, + index = 1536, 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'), - ), + 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""", + shortDesc = """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, + index = 1537, 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'), - ), + 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""", + shortDesc = """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, + index = 1538, 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'), - ), + 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""", + shortDesc = """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, + index = 1539, 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'), - ), + 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""", + shortDesc = """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, + index = 1540, 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'), - ), + 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""", + shortDesc = """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, + index = 1541, 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'), - ), + 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""", + shortDesc = """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, + index = 1542, 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'), - ), + 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""", + shortDesc = """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, + index = 1543, 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'), - ), + 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""", + shortDesc = """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, + index = 1544, 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'), - ), + 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""", + shortDesc = """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, + index = 1545, 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'), - ), + 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""", + shortDesc = """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, + index = 1546, 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'), - ), + 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""", + shortDesc = """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, + index = 1547, 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'), - ), + 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""", + shortDesc = """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, + index = 1548, 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'), - ), + 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""", + shortDesc = """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, + index = 1549, 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'), - ), + 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""", + shortDesc = """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, + index = 1550, 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'), - ), + 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""", + shortDesc = """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, + index = 1551, 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'), - ), + 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""", + shortDesc = """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, + index = 1552, 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'), - ), + 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""", + shortDesc = """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, + index = 1553, 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'), - ), + 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""", + shortDesc = """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, + index = 1554, 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'), - ), + 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""", + shortDesc = """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, + index = 1555, 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'), - ), + 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""", + shortDesc = """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, + index = 1556, 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'), - ), + 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""", + shortDesc = """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, + index = 1557, 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'), - ), + 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""", + shortDesc = """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, + index = 1558, 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'), - ), + 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""", + shortDesc = """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, + index = 1559, 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'), - ), + 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""", + shortDesc = """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, + index = 1560, 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'), - ), + 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""", + shortDesc = """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, + index = 1561, 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'), - ), + 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""", + shortDesc = """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, + index = 1562, 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'), - ), + 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""", + shortDesc = """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, + index = 1563, 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'), - ), + 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""", + shortDesc = """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, + index = 1564, 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'), - ), + 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""", + shortDesc = """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, + index = 1565, 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'), - ), + 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""", + shortDesc = """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, + index = 1566, 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'), - ), + 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""", + shortDesc = """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, + index = 1567, 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'), - ), + 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""", + shortDesc = """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, + index = 1568, 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'), - ), + 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""", + shortDesc = """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, + index = 1569, 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'), - ), + 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""", + shortDesc = """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, + index = 1570, 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'), - ), + 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""", + shortDesc = """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, + index = 1571, 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'), - ), + 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""", + shortDesc = """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, + index = 1572, 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'), - ), + 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""", + shortDesc = """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, + index = 1573, 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'), - ), + 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""", + shortDesc = """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, + index = 1574, 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'), - ), + 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""", + shortDesc = """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, + index = 1575, 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'), - ), + 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""", + shortDesc = """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, + index = 1576, 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'), - ), + 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""", + shortDesc = """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, + index = 1577, 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'), - ), + 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""", + shortDesc = """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, + index = 1578, 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'), - ), + 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""", + shortDesc = """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, + index = 1579, 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'), - ), + 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""", + shortDesc = """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, + index = 1580, 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'), - ), + 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""", + shortDesc = """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, + index = 1581, 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'), - ), + 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""", + shortDesc = """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, + index = 1582, 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'), - ), + 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""", + shortDesc = """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, + index = 1583, 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'), - ), + 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""", + shortDesc = """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, + index = 1584, 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'), - ), + 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""", + shortDesc = """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, + index = 1585, 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'), - ), + 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""", + shortDesc = """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, + index = 1586, 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'), - ), + 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""", + shortDesc = """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, + index = 1587, 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'), - ), + 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""", + shortDesc = """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, + index = 1588, 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'), - ), + 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""", + shortDesc = """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, + index = 1589, 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'), - ), + 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""", + shortDesc = """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, + index = 1590, 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'), - ), + 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""", + shortDesc = """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, + index = 1591, 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'), - ), + 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""", + shortDesc = """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, + index = 1592, 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'), - ), + 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""", + shortDesc = """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, + index = 1593, 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'), - ), + 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""", + shortDesc = """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, + index = 1594, 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'), - ), + 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""", + shortDesc = """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, + index = 1595, 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'), - ), + 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""", + shortDesc = """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, + index = 1596, 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'), - ), + 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""", + shortDesc = """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, + index = 1597, 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'), - ), + 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""", + shortDesc = """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, + index = 1598, 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'), - ), + 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""", + shortDesc = """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, + index = 1599, 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'), - ), + 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""", + shortDesc = """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, + index = 1600, 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'), - ), + 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""", + shortDesc = """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, + index = 1601, 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'), - ), + 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""", + shortDesc = """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, + index = 1602, 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'), - ), + 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""", + shortDesc = """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, + index = 1603, 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'), - ), + 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""", + shortDesc = """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, + index = 1604, 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'), - ), + 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""", + shortDesc = """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, + index = 1605, 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'), - ), + 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""", + shortDesc = """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, + index = 1606, 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'), - ), + 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""", + shortDesc = """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, + index = 1607, 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'), - ), + 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""", + shortDesc = """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, + index = 1608, 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'), - ), + 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""", + shortDesc = """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, + index = 1609, 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'), - ), + 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""", + shortDesc = """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, + index = 1610, 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'), - ), + 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""", + shortDesc = """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, + index = 1611, 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'), - ), + 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""", + shortDesc = """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, + index = 1612, 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'), - ), + 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""", + shortDesc = """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, + index = 1613, 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'), - ), + 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""", + shortDesc = """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, + index = 1614, 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'), - ), + 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""", + shortDesc = """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, + index = 1615, 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'), - ), + 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""", + shortDesc = """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, + index = 1616, 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'), - ), + 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""", + shortDesc = """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, + index = 1617, 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'), - ), + 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""", + shortDesc = """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, + index = 1618, 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'), - ), + 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""", + shortDesc = """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, + index = 1619, 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'), - ), + 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""", + shortDesc = """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, + index = 1620, 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'), - ), + 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""", + shortDesc = """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, + index = 1621, 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'), - ), + 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""", + shortDesc = """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, + index = 1622, 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'), - ), + 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""", + shortDesc = """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, + index = 1623, 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'), - ), + 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""", + shortDesc = """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, + index = 1624, 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'), - ), + 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""", + shortDesc = """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, + index = 1625, 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'), - ), + 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""", + shortDesc = """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, + index = 1626, 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'), - ), + 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""", + shortDesc = """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, + index = 1627, 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'), - ), + 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""", + shortDesc = """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, + index = 1628, 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'), - ), + 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""", + shortDesc = """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, + index = 1629, 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'), - ), + 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""", + shortDesc = """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, + index = 1630, 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'), - ), + 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""", + shortDesc = """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, + index = 1631, 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'), - ), + 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""", + shortDesc = """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, + index = 1632, 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'), - ), + 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""", + shortDesc = """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, + index = 1633, 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'), - ), + 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""", + shortDesc = """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, + index = 1634, 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'), - ), + 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""", + shortDesc = """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, + index = 1635, 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'), - ), + 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""", + shortDesc = """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, + index = 1636, 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'), - ), + 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""", + shortDesc = """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, + index = 1637, 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'), - ), + 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""", + shortDesc = """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, + index = 1638, 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'), - ), + 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""", + shortDesc = """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, + index = 1639, 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'), - ), + 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""", + shortDesc = """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, + index = 1640, 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'), - ), + 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""", + shortDesc = """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, + index = 1641, 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'), - ), + 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""", + shortDesc = """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, + index = 1642, 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'), - ), + 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""", + shortDesc = """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, + index = 1643, 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'), - ), + 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""", + shortDesc = """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, + index = 1644, 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'), - ), + 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""", + shortDesc = """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, + index = 1645, 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'), - ), + 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""", + shortDesc = """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, + index = 1646, 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'), - ), + 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""", + shortDesc = """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, + index = 1647, 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'), - ), + 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""", + shortDesc = """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, + index = 1648, 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'), - ), + 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""", + shortDesc = """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, + index = 1649, 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'), - ), + 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""", + shortDesc = """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, + index = 1650, 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'), - ), + 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""", + shortDesc = """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, + index = 1651, 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'), - ), + 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""", + shortDesc = """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, + index = 1652, 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'), - ), + 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""", + shortDesc = """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, + index = 1653, 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'), - ), + 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""", + shortDesc = """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, + index = 1654, 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'), - ), + 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""", + shortDesc = """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, + index = 1655, 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'), - ), + 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""", + shortDesc = """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, + index = 1656, 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'), - ), + 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""", + shortDesc = """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, + index = 1657, 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'), - ), + 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""", + shortDesc = """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, + index = 1658, 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'), - ), + 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""", + shortDesc = """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, + index = 1659, 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'), - ), + 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""", + shortDesc = """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, + index = 1660, 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'), - ), + 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""", + shortDesc = """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, + index = 1661, 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'), - ), + 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""", + shortDesc = """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, + index = 1662, 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'), - ), + 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""", + shortDesc = """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, + index = 1663, 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'), - ), + 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""", + shortDesc = """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, + index = 1664, 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'), - ), + 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""", + shortDesc = """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, + index = 1665, 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'), - ), + 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""", + shortDesc = """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, + index = 1666, 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'), - ), + 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""", + shortDesc = """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, + index = 1667, 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'), - ), + 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""", + shortDesc = """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, + index = 1668, 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'), - ), + 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""", + shortDesc = """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, + index = 1669, 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'), - ), + 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""", + shortDesc = """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, + index = 1670, 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'), - ), + 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""", + shortDesc = """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, + index = 1671, 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'), - ), + 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""", + shortDesc = """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, + index = 1672, 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'), - ), + 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""", + shortDesc = """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, + index = 1673, 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'), - ), + 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""", + shortDesc = """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, + index = 1674, 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'), - ), + 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""", + shortDesc = """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, + index = 1675, 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'), - ), + 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""", + shortDesc = """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, + index = 1676, 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'), - ), + 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""", + shortDesc = """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, + index = 1677, 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'), - ), + 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""", + shortDesc = """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, + index = 1678, 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'), - ), + 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""", + shortDesc = """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, + index = 1679, 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'), - ), + 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""", + shortDesc = """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, + index = 1680, 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'), - ), + 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""", + shortDesc = """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, + index = 1681, 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'), - ), + 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""", + shortDesc = """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, + index = 1682, 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'), - ), + 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""", + shortDesc = """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, + index = 1683, 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'), - ), + 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""", + shortDesc = """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, + index = 1684, 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'), - ), + 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""", + shortDesc = """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, + index = 1685, 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'), - ), + 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""", + shortDesc = """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, + index = 1686, 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'), - ), + 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""", + shortDesc = """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, + index = 1687, 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'), - ), + 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""", + shortDesc = """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, + index = 1688, 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'), - ), + 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""", + shortDesc = """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, + index = 1689, 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'), - ), + 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""", + shortDesc = """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, + index = 1690, 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'), - ), + 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""", + shortDesc = """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, + index = 1691, 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'), - ), + 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""", + shortDesc = """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, + index = 1692, 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'), - ), + 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""", + shortDesc = """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, + index = 1693, 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'), - ), + 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""", + shortDesc = """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, + index = 1694, 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'), - ), + 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""", + shortDesc = """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, + index = 1695, 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'), - ), + 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""", + shortDesc = """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, + index = 1696, 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'), - ), + 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""", + shortDesc = """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, + index = 1697, 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'), - ), + 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""", + shortDesc = """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, + index = 1698, 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'), - ), + 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""", + shortDesc = """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, + index = 1699, 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'), - ), + 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""", + shortDesc = """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, + index = 1700, 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'), - ), + 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""", + shortDesc = """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, + index = 1701, 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'), - ), + 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""", + shortDesc = """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, + index = 1702, 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'), - ), + 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""", + shortDesc = """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, + index = 1703, 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'), - ), + 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""", + shortDesc = """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, + index = 1704, 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'), - ), + 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""", + shortDesc = """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, + index = 1705, 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'), - ), + 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""", + shortDesc = """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, + index = 1706, 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'), - ), + 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""", + shortDesc = """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, + index = 1707, 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'), - ), + 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""", + shortDesc = """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, + index = 1708, 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'), - ), + 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""", + shortDesc = """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, + index = 1709, 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'), - ), + 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""", + shortDesc = """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, + index = 1710, 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'), - ), + 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""", + shortDesc = """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, + index = 1711, 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'), - ), + 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""", + shortDesc = """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, + index = 1712, 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'), - ), + 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""", + shortDesc = """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, + index = 1713, 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'), - ), + 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""", + shortDesc = """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, + index = 1714, 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'), - ), + 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""", + shortDesc = """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, + index = 1715, 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'), - ), + 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""", + shortDesc = """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, + index = 1716, 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'), - ), + 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""", + shortDesc = """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, + index = 1717, 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'), - ), + 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""", + shortDesc = """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, + index = 1718, 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'), - ), + 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""", + shortDesc = """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, + index = 1719, 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'), - ), + 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""", + shortDesc = """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, + index = 1720, 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'), - ), + 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""", + shortDesc = """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, + index = 1721, 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'), - ), + 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""", + shortDesc = """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, + index = 1722, 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'), - ), + 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""", + shortDesc = """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, + index = 1723, 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'), - ), + 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""", + shortDesc = """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, + index = 1724, 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'), - ), + 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""", + shortDesc = """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, + index = 1725, 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'), - ), + 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""", + shortDesc = """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, + index = 1726, 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'), - ), + 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""", + shortDesc = """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, + index = 1727, 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'), - ), + 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""", + shortDesc = """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, + index = 1728, 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'), - ), + 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""", + shortDesc = """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, + index = 1729, 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'), - ), + 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""", + shortDesc = """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, + index = 1730, 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'), - ), + 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""", + shortDesc = """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, + index = 1731, 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'), - ), + 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""", + shortDesc = """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, + index = 1732, 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'), - ), + 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""", + shortDesc = """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, + index = 1733, 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'), - ), + 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""", + shortDesc = """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, + index = 1734, 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'), - ), + 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""", + shortDesc = """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, + index = 1735, 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'), - ), + 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""", + shortDesc = """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, + index = 1736, 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'), - ), + 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""", + shortDesc = """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, + index = 1737, 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'), - ), + 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""", + shortDesc = """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, + index = 1738, 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'), - ), + 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""", + shortDesc = """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, + index = 1739, 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'), - ), + 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""", + shortDesc = """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, + index = 1740, 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'), - ), + 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""", + shortDesc = """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, + index = 1741, 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'), - ), + 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""", + shortDesc = """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, + index = 1742, 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'), - ), + 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""", + shortDesc = """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, + index = 1743, 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'), - ), + 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""", + shortDesc = """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, + index = 1744, 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'), - ), + 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""", + shortDesc = """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, + index = 1745, 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'), - ), + 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""", + shortDesc = """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, + index = 1746, 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'), - ), + 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""", + shortDesc = """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, + index = 1747, 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'), - ), + 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""", + shortDesc = """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, + index = 1748, 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'), - ), + 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""", + shortDesc = """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, + index = 1749, 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'), - ), + 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""", + shortDesc = """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, + index = 1750, 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'), - ), + 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""", + shortDesc = """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, + index = 1751, 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'), - ), + 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""", + shortDesc = """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, + index = 1752, 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'), - ), + 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""", + shortDesc = """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, + index = 1753, 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'), - ), + 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""", + shortDesc = """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, + index = 1754, 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'), - ), + 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""", + shortDesc = """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, + index = 1755, 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'), - ), + 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""", + shortDesc = """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, + index = 1756, 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'), - ), + 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""", + shortDesc = """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, + index = 1757, 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'), - ), + 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""", + shortDesc = """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, + index = 1758, 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'), - ), + 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""", + shortDesc = """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, + index = 1759, 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'), - ), + 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""", + shortDesc = """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, + index = 1760, 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'), - ), + 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""", + shortDesc = """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, + index = 1761, 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'), - ), + 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""", + shortDesc = """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, + index = 1762, 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'), - ), + 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""", + shortDesc = """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, + index = 1763, 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'), - ), + 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""", + shortDesc = """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, + index = 1764, 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'), - ), + 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""", + shortDesc = """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, + index = 1765, 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'), - ), + 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""", + shortDesc = """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, + index = 1766, 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'), - ), + 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""", + shortDesc = """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, + index = 1767, 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'), - ), + 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""", + shortDesc = """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, + index = 1768, 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'), - ), + 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""", + shortDesc = """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, + index = 1769, 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'), - ), + 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""", + shortDesc = """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, + index = 1770, 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'), - ), + 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""", + shortDesc = """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, + index = 1771, 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'), - ), + 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""", + shortDesc = """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, + index = 1772, 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'), - ), + 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""", + shortDesc = """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, + index = 1773, 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'), - ), + 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""", + shortDesc = """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, + index = 1774, 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'), - ), + 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""", + shortDesc = """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, + index = 1775, 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'), - ), + 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""", + shortDesc = """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, + index = 1776, 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'), - ), + 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""", + shortDesc = """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, + index = 1777, 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'), - ), + 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""", + shortDesc = """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, + index = 1778, 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'), - ), + 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""", + shortDesc = """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, + index = 1779, 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'), - ), + 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""", + shortDesc = """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, + index = 1780, 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'), - ), + 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""", + shortDesc = """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, + index = 1781, 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'), - ), + 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""", + shortDesc = """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, + index = 1782, 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'), - ), + 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""", + shortDesc = """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, + index = 1783, 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'), - ), + 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""", + shortDesc = """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, + index = 1784, 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'), - ), + 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""", + shortDesc = """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, + index = 1785, 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'), - ), + 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""", + shortDesc = """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, + index = 1786, 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'), - ), + 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""", + shortDesc = """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, + index = 1787, 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'), - ), + 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""", + shortDesc = """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, + index = 1788, 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'), - ), + 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""", + shortDesc = """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, + index = 1789, 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'), - ), + 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""", + shortDesc = """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, + index = 1790, 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'), - ), + 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""", + shortDesc = """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, + index = 1791, 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'), - ), + 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""", + shortDesc = """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, + index = 1792, 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'), - ), + 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""", + shortDesc = """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, + index = 1793, 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'), - ), + 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""", + shortDesc = """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, + index = 1794, 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'), - ), + 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""", + shortDesc = """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, + index = 1795, 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'), - ), + 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""", + shortDesc = """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, + index = 1796, 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'), - ), + 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""", + shortDesc = """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, + index = 1797, 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'), - ), + 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""", + shortDesc = """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, + index = 1798, 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'), - ), + 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""", + shortDesc = """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, + index = 1799, 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'), - ), + 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""", + shortDesc = """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, + index = 1800, 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'), - ), + 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""", + shortDesc = """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, + index = 1801, 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'), - ), + 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""", + shortDesc = """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, + index = 1802, 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'), - ), + 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""", + shortDesc = """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, + index = 1803, 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'), - ), + 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""", + shortDesc = """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, + index = 1804, 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'), - ), + 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""", + shortDesc = """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, + index = 1805, 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'), - ), + 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""", + shortDesc = """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, + index = 1806, 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'), - ), + 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""", + shortDesc = """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, + index = 1807, 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'), - ), + 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""", + shortDesc = """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, + index = 1808, 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'), - ), + 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""", + shortDesc = """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, + index = 1809, 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'), - ), + 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""", + shortDesc = """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, + index = 1810, 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'), - ), + 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""", + shortDesc = """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, + index = 1811, 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'), - ), + 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""", + shortDesc = """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, + index = 1812, 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'), - ), + 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""", + shortDesc = """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, + index = 1813, 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'), - ), + 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""", + shortDesc = """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, + index = 1814, 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'), - ), + 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""", + shortDesc = """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, + index = 1815, 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'), - ), + 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""", + shortDesc = """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, + index = 1816, 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'), - ), + 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""", + shortDesc = """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, + index = 1817, 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'), - ), + 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""", + shortDesc = """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, + index = 1818, 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'), - ), + 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""", + shortDesc = """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, + index = 1819, 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'), - ), + 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""", + shortDesc = """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, + index = 1820, 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'), - ), + 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""", + shortDesc = """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, + index = 1821, 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'), - ), + 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""", + shortDesc = """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, + index = 1822, 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'), - ), + 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""", + shortDesc = """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, + index = 1823, 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'), - ), + 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""", + shortDesc = """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, + index = 1824, 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'), - ), + 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""", + shortDesc = """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, + index = 1825, 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'), - ), + 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""", + shortDesc = """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, + index = 1826, 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'), - ), + 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""", + shortDesc = """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, + index = 1827, 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'), - ), + 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""", + shortDesc = """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, + index = 1828, 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'), - ), + 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""", + shortDesc = """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, + index = 1829, 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'), - ), + 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""", + shortDesc = """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, + index = 1830, 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'), - ), + 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""", + shortDesc = """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, + index = 1831, 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'), - ), + 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""", + shortDesc = """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, + index = 1832, 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'), - ), + 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""", + shortDesc = """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, + index = 1833, 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'), - ), + 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""", + shortDesc = """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, + index = 1834, 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'), - ), + 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""", + shortDesc = """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, + index = 1835, 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'), - ), + 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""", + shortDesc = """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, + index = 1836, 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'), - ), + 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""", + shortDesc = """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, + index = 1837, 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'), - ), + 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""", + shortDesc = """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, + index = 1838, 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'), - ), + 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""", + shortDesc = """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, + index = 1839, 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'), - ), + 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""", + shortDesc = """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, + index = 1840, 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'), - ), + 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""", + shortDesc = """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, + index = 1841, 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'), - ), + 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""", + shortDesc = """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, + index = 1842, 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'), - ), + 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""", + shortDesc = """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, + index = 1843, 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'), - ), + 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""", + shortDesc = """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, + index = 1844, 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'), - ), + 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""", + shortDesc = """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, + index = 1845, 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'), - ), + 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""", + shortDesc = """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, + index = 1846, 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'), - ), + 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""", + shortDesc = """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, + index = 1847, 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'), - ), + 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""", + shortDesc = """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, + index = 1848, 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'), - ), + 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""", + shortDesc = """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, + index = 1849, 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'), - ), + 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""", + shortDesc = """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, + index = 1850, 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'), - ), + 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""", + shortDesc = """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, + index = 1851, 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'), - ), + 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""", + shortDesc = """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, + index = 1852, 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'), - ), + 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""", + shortDesc = """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, + index = 1853, 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'), - ), + 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""", + shortDesc = """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, + index = 1854, 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'), - ), + 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""", + shortDesc = """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, + index = 1855, 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'), - ), + 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""", + shortDesc = """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, + index = 1856, 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'), - ), + 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""", + shortDesc = """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, + index = 1857, 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'), - ), + 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""", + shortDesc = """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, + index = 1858, 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'), - ), + 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""", + shortDesc = """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, + index = 1859, 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'), - ), + 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""", + shortDesc = """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, + index = 1860, 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'), - ), + 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""", + shortDesc = """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, + index = 1861, 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'), - ), + 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""", + shortDesc = """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, + index = 1862, 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'), - ), + 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""", + shortDesc = """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, + index = 1863, 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'), - ), + 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""", + shortDesc = """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, + index = 1864, 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'), - ), + 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""", + shortDesc = """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, + index = 1865, 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'), - ), + 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""", + shortDesc = """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, + index = 1866, 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'), - ), + 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""", + shortDesc = """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, + index = 1867, 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'), - ), + 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""", + shortDesc = """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, + index = 1868, 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'), - ), + 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""", + shortDesc = """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, + index = 1869, 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'), - ), + 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""", + shortDesc = """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, + index = 1870, 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'), - ), + 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""", + shortDesc = """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, + index = 1871, 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'), - ), + 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""", + shortDesc = """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, + index = 1872, 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'), - ), + 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""", + shortDesc = """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, + index = 1873, 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'), - ), + 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""", + shortDesc = """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, + index = 1874, 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'), - ), + 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""", + shortDesc = """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, + index = 1875, 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'), - ), + 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""", + shortDesc = """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, + index = 1876, 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'), - ), + 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""", + shortDesc = """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, + index = 1877, 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'), - ), + 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""", + shortDesc = """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, + index = 1878, 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'), - ), + 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""", + shortDesc = """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, + index = 1879, 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'), - ), + 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""", + shortDesc = """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, + index = 1880, 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'), - ), + 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""", + shortDesc = """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, + index = 1881, 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'), - ), + 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""", + shortDesc = """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, + index = 1882, 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'), - ), + 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""", + shortDesc = """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, + index = 1883, 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'), - ), + 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""", + shortDesc = """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, + index = 1884, 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'), - ), + 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""", + shortDesc = """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, + index = 1885, 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'), - ), + 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""", + shortDesc = """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, + index = 1886, 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'), - ), + 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""", + shortDesc = """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, + index = 1887, 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'), - ), + 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""", + shortDesc = """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, + index = 1888, 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'), - ), + 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""", + shortDesc = """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, + index = 1889, 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'), - ), + 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""", + shortDesc = """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, + index = 1890, 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'), - ), + 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""", + shortDesc = """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, + index = 1891, 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'), - ), + 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""", + shortDesc = """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, + index = 1892, 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'), - ), + 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""", + shortDesc = """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, + index = 1893, 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'), - ), + 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""", + shortDesc = """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, + index = 1894, 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'), - ), + 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""", + shortDesc = """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, + index = 1895, 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'), - ), + 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""", + shortDesc = """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, + index = 1896, 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'), - ), + 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""", + shortDesc = """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, + index = 1897, 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'), - ), + 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""", + shortDesc = """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, + index = 1898, 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'), - ), + 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""", + shortDesc = """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, + index = 1899, 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'), - ), + 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""", + shortDesc = """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, + index = 1900, 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'), - ), + 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""", + shortDesc = """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, + index = 1901, 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'), - ), + 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""", + shortDesc = """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, + index = 1902, 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'), - ), + 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""", + shortDesc = """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, + index = 1903, 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'), - ), + 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""", + shortDesc = """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, + index = 1904, 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'), - ), + 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""", + shortDesc = """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, + index = 1905, 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'), - ), + 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""", + shortDesc = """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, + index = 1906, 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'), - ), + 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""", + shortDesc = """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, + index = 1907, 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'), - ), + 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""", + shortDesc = """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, + index = 1908, 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'), - ), + 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""", + shortDesc = """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, + index = 1909, 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'), - ), + 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""", + shortDesc = """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, + index = 1910, 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'), - ), + 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""", + shortDesc = """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, + index = 1911, 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'), - ), + 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""", + shortDesc = """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, + index = 1912, 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'), - ), + 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""", + shortDesc = """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, + index = 1913, 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'), - ), + 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""", + shortDesc = """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, + index = 1914, 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'), - ), + 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""", + shortDesc = """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, + index = 1915, 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'), - ), + 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""", + shortDesc = """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, + index = 1916, 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'), - ), + 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""", + shortDesc = """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, + index = 1917, 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'), - ), + 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""", + shortDesc = """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, + index = 1918, 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'), - ), + 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""", + shortDesc = """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, + index = 1919, 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'), - ), + 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""", + shortDesc = """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, + index = 1920, 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'), - ), + 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""", + shortDesc = """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, + index = 1921, 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'), - ), + 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""", + shortDesc = """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, + index = 1922, 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'), - ), + 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""", + shortDesc = """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, + index = 1923, 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'), - ), + 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""", + shortDesc = """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, + index = 1924, 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'), - ), + 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""", + shortDesc = """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, + index = 1925, 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'), - ), + 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""", + shortDesc = """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, + index = 1926, 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'), - ), + 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""", + shortDesc = """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, + index = 1927, 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'), - ), + 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""", + shortDesc = """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, + index = 1928, 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'), - ), + 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""", + shortDesc = """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, + index = 1929, 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'), - ), + 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""", + shortDesc = """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, + index = 1930, 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'), - ), + 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""", + shortDesc = """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, + index = 1931, 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'), - ), + 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""", + shortDesc = """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, + index = 1932, 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'), - ), + 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""", + shortDesc = """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, + index = 1933, 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'), - ), + 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""", + shortDesc = """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, + index = 1934, 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'), - ), + 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""", + shortDesc = """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, + index = 1935, 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'), - ), + 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""", + shortDesc = """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, + index = 1936, 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'), - ), + 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""", + shortDesc = """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, + index = 1937, 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'), - ), + 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""", + shortDesc = """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, + index = 1938, 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'), - ), + 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""", + shortDesc = """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, + index = 1939, 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'), - ), + 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""", + shortDesc = """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, + index = 1940, 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'), - ), + 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""", + shortDesc = """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, + index = 1941, 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'), - ), + 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""", + shortDesc = """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, + index = 1942, 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'), - ), + 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""", + shortDesc = """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, + index = 1943, 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'), - ), + 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""", + shortDesc = """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, + index = 1944, 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'), - ), + 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""", + shortDesc = """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, + index = 1945, 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'), - ), + 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""", + shortDesc = """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, + index = 1946, 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'), - ), + 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""", + shortDesc = """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, + index = 1947, 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'), - ), + 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""", + shortDesc = """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, + index = 1948, 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'), - ), + 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""", + shortDesc = """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, + index = 1949, 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'), - ), + 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""", + shortDesc = """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, + index = 1950, 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'), - ), + 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""", + shortDesc = """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, + index = 1951, 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'), - ), + 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""", + shortDesc = """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, + index = 1952, 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'), - ), + 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""", + shortDesc = """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, + index = 1953, 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'), - ), + 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""", + shortDesc = """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, + index = 1954, 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'), - ), + 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""", + shortDesc = """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, + index = 1955, 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'), - ), + 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""", + shortDesc = """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, + index = 1956, 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'), - ), + 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""", + shortDesc = """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, + index = 1957, 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'), - ), + 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""", + shortDesc = """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, + index = 1958, 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'), - ), + 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""", + shortDesc = """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, + index = 1959, 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'), - ), + 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""", + shortDesc = """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, + index = 1960, 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'), - ), + 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""", + shortDesc = """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, + index = 1961, 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'), - ), + 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""", + shortDesc = """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, + index = 1962, 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'), - ), + 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""", + shortDesc = """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, + index = 1963, 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'), - ), + 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""", + shortDesc = """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, + index = 1964, 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'), - ), + 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""", + shortDesc = """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, + index = 1965, 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'), - ), + 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""", + shortDesc = """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, + index = 1966, 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'), - ), + 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""", + shortDesc = """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, + index = 1967, 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'), - ), + 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""", + shortDesc = """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, + index = 1968, 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'), - ), + 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""", + shortDesc = """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, + index = 1969, 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'), - ), + 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""", + shortDesc = """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, + index = 1970, 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'), - ), + 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""", + shortDesc = """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, + index = 1971, 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'), - ), + 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""", + shortDesc = """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, + index = 1972, 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'), - ), + 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""", + shortDesc = """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, + index = 1973, 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'), - ), + 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""", + shortDesc = """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, + index = 1974, 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'), - ), + 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""", + shortDesc = """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, + index = 1975, 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'), - ), + 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""", + shortDesc = """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, + index = 1976, 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'), - ), + 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""", + shortDesc = """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, + index = 1977, 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'), - ), + 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""", + shortDesc = """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, + index = 1978, 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'), - ), + 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""", + shortDesc = """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, + index = 1979, 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'), - ), + 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""", + shortDesc = """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, + index = 1980, 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'), - ), + 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""", + shortDesc = """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, + index = 1981, 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'), - ), + 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""", + shortDesc = """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, + index = 1982, 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'), - ), + 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""", + shortDesc = """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, + index = 1983, 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'), - ), + 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""", + shortDesc = """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, + index = 1984, 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'), - ), + 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""", + shortDesc = """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, + index = 1985, 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'), - ), + 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""", + shortDesc = """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, + index = 1986, 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'), - ), + 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""", + shortDesc = """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, + index = 1987, 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'), - ), + 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""", + shortDesc = """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, + index = 1988, 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'), - ), + 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""", + shortDesc = """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, + index = 1989, 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'), - ), + 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""", + shortDesc = """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, + index = 1990, 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'), - ), + 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""", + shortDesc = """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, + index = 1991, 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'), - ), + 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""", + shortDesc = """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, + index = 1992, 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'), - ), + 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""", + shortDesc = """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, + index = 1993, 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'), - ), + 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""", + shortDesc = """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, + index = 1994, 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'), - ), + 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""", + shortDesc = """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, + index = 1995, 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'), - ), + 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""", + shortDesc = """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, + index = 1996, 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'), - ), + 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""", + shortDesc = """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, + index = 1997, 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'), - ), + 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""", + shortDesc = """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, + index = 1998, 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'), - ), + 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""", + shortDesc = """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, + index = 1999, 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'), - ), + 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""", + shortDesc = """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, + index = 2000, 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'), - ), + 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""", + shortDesc = """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, + index = 2001, 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'), - ), + 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""", + shortDesc = """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, + index = 2002, 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'), - ), + 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""", + shortDesc = """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, + index = 2003, 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'), - ), + 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""", + shortDesc = """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, + index = 2004, 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'), - ), + 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""", + shortDesc = """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, + index = 2005, 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'), - ), + 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""", + shortDesc = """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, + index = 2006, 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'), - ), + 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""", + shortDesc = """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, + index = 2007, 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'), - ), + 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""", + shortDesc = """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, + index = 2008, 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'), - ), + 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""", + shortDesc = """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, + index = 2009, 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'), - ), + 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""", + shortDesc = """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, + index = 2010, 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'), - ), + 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""", + shortDesc = """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, + index = 2011, 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'), - ), + 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""", + shortDesc = """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, + index = 2012, 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'), - ), + 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""", + shortDesc = """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, + index = 2013, 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'), - ), + 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""", + shortDesc = """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, + index = 2014, 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'), - ), + 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""", + shortDesc = """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, + index = 2015, 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'), - ), + 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""", + shortDesc = """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, + index = 2016, 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'), - ), + 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""", + shortDesc = """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, + index = 2017, 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'), - ), + 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""", + shortDesc = """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, + index = 2018, 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'), - ), + 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""", + shortDesc = """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, + index = 2019, 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'), - ), + 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""", + shortDesc = """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, + index = 2020, 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'), - ), + 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""", + shortDesc = """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, + index = 2021, 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'), - ), + 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""", + shortDesc = """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, + index = 2022, 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'), - ), + 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""", + shortDesc = """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, + index = 2023, 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'), - ), + 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""", + shortDesc = """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, + index = 2024, 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'), - ), + 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""", + shortDesc = """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, + index = 2025, 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'), - ), + 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""", + shortDesc = """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, + index = 2026, 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'), - ), + 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""", + shortDesc = """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, + index = 2027, 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'), - ), + 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""", + shortDesc = """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, + index = 2028, 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'), - ), + 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""", + shortDesc = """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, + index = 2029, 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'), - ), + 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""", + shortDesc = """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, + index = 2030, 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'), - ), + 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""", + shortDesc = """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, + index = 2031, 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'), - ), + 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""", + shortDesc = """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, + index = 2032, 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'), - ), + 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""", + shortDesc = """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, + index = 2033, 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'), - ), + 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""", + shortDesc = """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, + index = 2034, 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'), - ), + 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""", + shortDesc = """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, + index = 2035, 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'), - ), + 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""", + shortDesc = """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, + index = 2036, 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'), - ), + 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""", + shortDesc = """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, + index = 2037, 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'), - ), + 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""", + shortDesc = """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, + index = 2038, 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'), - ), + 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""", + shortDesc = """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, + index = 2039, 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'), - ), + 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""", + shortDesc = """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, + index = 2040, 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'), - ), + 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""", + shortDesc = """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, + index = 2041, 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'), - ), + 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""", + shortDesc = """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, + index = 2042, 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'), - ), + 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""", + shortDesc = """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, + index = 2043, 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'), - ), + 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""", + shortDesc = """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, + index = 2044, 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'), - ), + 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""", + shortDesc = """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, + index = 2045, 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'), - ), + 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""", + shortDesc = """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, + index = 2046, 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'), - ), + 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""", + shortDesc = """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, + index = 2047, 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'), - ), + 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""", + shortDesc = """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, + index = 2048, 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'), - ), + 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""", + shortDesc = """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, + index = 2049, 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'), - ), + 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""", + shortDesc = """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, + index = 2050, 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'), - ), + 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""", + shortDesc = """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, + index = 2051, 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'), - ), + 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""", + shortDesc = """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, + index = 2052, 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'), - ), + 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""", + shortDesc = """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, + index = 2053, 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'), - ), + 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""", + shortDesc = """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, + index = 2054, 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'), - ), + 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""", + shortDesc = """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, + index = 2055, 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'), - ), + 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""", + shortDesc = """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, + index = 2056, 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'), - ), + 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""", + shortDesc = """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, + index = 2057, 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'), - ), + 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""", + shortDesc = """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, + index = 2058, 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'), - ), + 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""", + shortDesc = """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, + index = 2059, 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'), - ), + 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""", + shortDesc = """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, + index = 2060, 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'), - ), + 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""", + shortDesc = """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, + index = 2061, 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'), - ), + 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""", + shortDesc = """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, + index = 2062, 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'), - ), + 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""", + shortDesc = """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, + index = 2063, 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'), - ), + 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""", + shortDesc = """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, + index = 2064, 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'), - ), + 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""", + shortDesc = """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, + index = 2065, 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'), - ), + 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""", + shortDesc = """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, + index = 2066, 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'), - ), + 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""", + shortDesc = """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, + index = 2067, 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'), - ), + 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""", + shortDesc = """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, + index = 2068, 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'), - ), + 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""", + shortDesc = """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, + index = 2069, 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'), - ), + 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""", + shortDesc = """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, + index = 2070, 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'), - ), + 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""", + shortDesc = """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, + index = 2071, 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'), - ), + 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""", + shortDesc = """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, + index = 2072, 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'), - ), + 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""", + shortDesc = """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, + index = 2073, 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'), - ), + 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""", + shortDesc = """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, + index = 2074, 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'), - ), + 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""", + shortDesc = """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, + index = 2075, 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'), - ), + 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""", + shortDesc = """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, + index = 2076, 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'), - ), + 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""", + shortDesc = """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, + index = 2077, 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'), - ), + 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""", + shortDesc = """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, + index = 2078, 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'), - ), + 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""", + shortDesc = """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, + index = 2079, 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'), - ), + 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""", + shortDesc = """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, + index = 2080, 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'), - ), + 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""", + shortDesc = """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, + index = 2081, 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'), - ), + 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""", + shortDesc = """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, + index = 2082, 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'), - ), + 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""", + shortDesc = """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, + index = 2083, 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'), - ), + 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""", + shortDesc = """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, + index = 2084, 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'), - ), + 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""", + shortDesc = """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, + index = 2085, 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'), - ), + 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""", + shortDesc = """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, + index = 2086, 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'), - ), + 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""", + shortDesc = """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, + index = 2087, 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'), - ), + 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""", + shortDesc = """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, + index = 2088, 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'), - ), + 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""", + shortDesc = """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, + index = 2089, 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'), - ), + 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""", + shortDesc = """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, + index = 2090, 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'), - ), + 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""", + shortDesc = """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, + index = 2091, 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'), - ), + 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""", + shortDesc = """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, + index = 2092, 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'), - ), + 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""", + shortDesc = """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, + index = 2093, 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'), - ), + 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""", + shortDesc = """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, + index = 2094, 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'), - ), + 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""", + shortDesc = """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, + index = 2095, 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'), - ), + 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""", + shortDesc = """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, + index = 2096, 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'), - ), + 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""", + shortDesc = """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, + index = 2097, 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'), - ), + 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""", + shortDesc = """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, + index = 2098, 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'), - ), + 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""", + shortDesc = """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, + index = 2099, 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'), - ), + 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""", + shortDesc = """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, + index = 2100, 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'), - ), + 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""", + shortDesc = """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, + index = 2101, 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'), - ), + 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""", + shortDesc = """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, + index = 2102, 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'), - ), + 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""", + shortDesc = """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, + index = 2103, 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'), - ), + 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""", + shortDesc = """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, + index = 2104, 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'), - ), + 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""", + shortDesc = """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, + index = 2105, 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'), - ), + 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""", + shortDesc = """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, + index = 2106, 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'), - ), + 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""", + shortDesc = """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, + index = 2107, 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'), - ), + 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""", + shortDesc = """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, + index = 2108, 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'), - ), + 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""", + shortDesc = """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, + index = 2109, 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'), - ), + 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""", + shortDesc = """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, + index = 2110, 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'), - ), + 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""", + shortDesc = """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, + index = 2111, 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'), - ), + 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""", + shortDesc = """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, + index = 2112, 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'), - ), + 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""", + shortDesc = """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, + index = 2113, 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'), - ), + 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""", + shortDesc = """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, + index = 2114, 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'), - ), + 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""", + shortDesc = """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, + index = 2115, 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'), - ), + 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""", + shortDesc = """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, + index = 2116, 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'), - ), + 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""", + shortDesc = """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, + index = 2117, 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'), - ), + 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""", + shortDesc = """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, + index = 2118, 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'), - ), + 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""", + shortDesc = """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, + index = 2119, 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'), - ), + 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""", + shortDesc = """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, + index = 2120, 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'), - ), + 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""", + shortDesc = """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, + index = 2121, 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'), - ), + 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""", + shortDesc = """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, + index = 2122, 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'), - ), + 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""", + shortDesc = """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, + index = 2123, 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'), - ), + 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""", + shortDesc = """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, + index = 2124, 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'), - ), + 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""", + shortDesc = """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, + index = 2125, 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'), - ), + 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""", + shortDesc = """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, + index = 2126, 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'), - ), + 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""", + shortDesc = """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, + index = 2127, 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'), - ), + 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""", + shortDesc = """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, + index = 2128, 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'), - ), + 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""", + shortDesc = """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, + index = 2129, 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'), - ), + 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""", + shortDesc = """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, + index = 2130, 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'), - ), + 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""", + shortDesc = """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, + index = 2131, 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'), - ), + 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""", + shortDesc = """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, + index = 2132, 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'), - ), + 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""", + shortDesc = """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, + index = 2133, 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'), - ), + 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""", + shortDesc = """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, + index = 2134, 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'), - ), + 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""", + shortDesc = """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, + index = 2135, 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'), - ), + 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""", + shortDesc = """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, + index = 2136, 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'), - ), + 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""", + shortDesc = """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, + index = 2137, 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'), - ), + 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""", + shortDesc = """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, + index = 2138, 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'), - ), + 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""", + shortDesc = """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, + index = 2139, 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'), - ), + 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""", + shortDesc = """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, + index = 2140, 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'), - ), + 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""", + shortDesc = """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, + index = 2141, 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'), - ), + 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""", + shortDesc = """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, + index = 2142, 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'), - ), + 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""", + shortDesc = """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, + index = 2143, 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'), - ), + 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""", + shortDesc = """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, + index = 2144, 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'), - ), + 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""", + shortDesc = """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, + index = 2145, 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'), - ), + 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""", + shortDesc = """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, + index = 2146, 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'), - ), + 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""", + shortDesc = """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, + index = 2147, 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'), - ), + 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""", + shortDesc = """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, + index = 2148, 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'), - ), + 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""", + shortDesc = """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, + index = 2149, 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'), - ), + 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""", + shortDesc = """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, + index = 2150, 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'), - ), + 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""", + shortDesc = """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, + index = 2151, 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'), - ), + 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""", + shortDesc = """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, + index = 2152, 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'), - ), + 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""", + shortDesc = """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, + index = 2153, 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'), - ), + 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""", + shortDesc = """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, + index = 2154, 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'), - ), + 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""", + shortDesc = """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, + index = 2155, 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'), - ), + 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""", + shortDesc = """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, + index = 2156, 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'), - ), + 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""", + shortDesc = """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, + index = 2157, 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'), - ), + 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""", + shortDesc = """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, + index = 2158, 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'), - ), + 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""", + shortDesc = """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, + index = 2159, 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'), - ), + 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""", + shortDesc = """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, + index = 2160, 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'), - ), + 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""", + shortDesc = """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, + index = 2161, 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'), - ), + 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""", + shortDesc = """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, + index = 2162, 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'), - ), + 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""", + shortDesc = """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, + index = 2163, 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'), - ), + 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""", + shortDesc = """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, + index = 2164, 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'), - ), + 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""", + shortDesc = """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, + index = 2165, 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'), - ), + 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""", + shortDesc = """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, + index = 2166, 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'), - ), + 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""", + shortDesc = """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, + index = 2167, 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'), - ), + 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""", + shortDesc = """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, + index = 2168, 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'), - ), + 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""", + shortDesc = """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, + index = 2169, 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'), - ), + 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""", + shortDesc = """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, + index = 2170, 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'), - ), + 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""", + shortDesc = """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, + index = 2171, 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'), - ), + 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""", + shortDesc = """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, + index = 2172, 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'), - ), + 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""", + shortDesc = """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, + index = 2173, 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'), - ), + 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""", + shortDesc = """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, + index = 2174, 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'), - ), + 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""", + shortDesc = """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, + index = 2175, 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'), - ), + 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""", + shortDesc = """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, + index = 2176, 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'), - ), + 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""", + shortDesc = """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, + index = 2177, 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'), - ), + 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""", + shortDesc = """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, + index = 2178, 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'), - ), + 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""", + shortDesc = """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, + index = 2179, 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'), - ), + 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""", + shortDesc = """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, + index = 2180, 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'), - ), + 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""", + shortDesc = """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, + index = 2181, 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'), - ), + 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""", + shortDesc = """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, + index = 2182, 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'), - ), + 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""", + shortDesc = """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, + index = 2183, 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'), - ), + 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""", + shortDesc = """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, + index = 2184, 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'), - ), + 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""", + shortDesc = """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, + index = 2185, 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'), - ), + 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""", + shortDesc = """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, + index = 2186, 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'), - ), + 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""", + shortDesc = """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, + index = 2187, 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'), - ), + 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""", + shortDesc = """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, + index = 2188, 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'), - ), + 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""", + shortDesc = """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, + index = 2189, 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'), - ), + 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""", + shortDesc = """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, + index = 2190, 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'), - ), + 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""", + shortDesc = """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, + index = 2191, 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'), - ), + 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""", + shortDesc = """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, + index = 2192, 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'), - ), + 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""", + shortDesc = """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, + index = 2193, 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'), - ), + 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""", + shortDesc = """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, + index = 2194, 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'), - ), + 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""", + shortDesc = """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, + index = 2195, 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'), - ), + 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""", + shortDesc = """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, + index = 2196, 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'), - ), + 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""", + shortDesc = """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, + index = 2197, 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'), - ), + 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""", + shortDesc = """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, + index = 2198, 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'), - ), + 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""", + shortDesc = """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, + index = 2199, 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'), - ), + 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""", + shortDesc = """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, + index = 2200, 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'), - ), + 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""", + shortDesc = """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, + index = 2201, 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'), - ), + 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""", + shortDesc = """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, + index = 2202, 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'), - ), + 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""", + shortDesc = """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, + index = 2203, 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'), - ), + 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""", + shortDesc = """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, + index = 2204, 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'), - ), + 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""", + shortDesc = """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, + index = 2205, 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'), - ), + 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""", + shortDesc = """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, + index = 2206, 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'), - ), + 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""", + shortDesc = """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, + index = 2207, 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'), - ), + 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""", + shortDesc = """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, + index = 2208, 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'), - ), + 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""", + shortDesc = """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, + index = 2209, 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'), - ), + 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""", + shortDesc = """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, + index = 2210, 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'), - ), + 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""", + shortDesc = """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, + index = 2211, 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'), - ), + 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""", + shortDesc = """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, + index = 2212, 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'), - ), + 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""", + shortDesc = """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, + index = 2213, 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'), - ), + 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""", + shortDesc = """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, + index = 2214, 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'), - ), + 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""", + shortDesc = """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, + index = 2215, 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'), - ), + 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""", + shortDesc = """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, + index = 2216, 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'), - ), + 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""", + shortDesc = """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, + index = 2217, 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'), - ), + 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""", + shortDesc = """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, + index = 2218, 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'), - ), + 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""", + shortDesc = """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, + index = 2219, 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'), - ), + 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""", + shortDesc = """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, + index = 2220, 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'), - ), + 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""", + shortDesc = """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, + index = 2221, 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'), - ), + 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""", + shortDesc = """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, + index = 2222, 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'), - ), + 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""", + shortDesc = """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, + index = 2223, 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'), - ), + 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""", + shortDesc = """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, + index = 2224, 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'), - ), + 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""", + shortDesc = """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, + index = 2225, 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'), - ), + 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""", + shortDesc = """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, + index = 2226, 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'), - ), + 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""", + shortDesc = """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, + index = 2227, 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'), - ), + 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""", + shortDesc = """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, + index = 2228, 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'), - ), + 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""", + shortDesc = """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, + index = 2229, 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'), - ), + 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""", + shortDesc = """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, + index = 2230, 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'), - ), + 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""", + shortDesc = """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, + index = 2231, 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'), - ), + 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""", + shortDesc = """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, + index = 2232, 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'), - ), + 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""", + shortDesc = """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, + index = 2233, 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'), - ), + 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""", + shortDesc = """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, + index = 2234, 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'), - ), + 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""", + shortDesc = """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, + index = 2235, 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'), - ), + 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""", + shortDesc = """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, + index = 2236, 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'), - ), + 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""", + shortDesc = """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, + index = 2237, 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'), - ), + 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""", + shortDesc = """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, + index = 2238, 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'), - ), + 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""", + shortDesc = """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, + index = 2239, 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'), - ), + 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""", + shortDesc = """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, + index = 2240, 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'), - ), + 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""", + shortDesc = """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, + index = 2241, 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'), - ), + 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""", + shortDesc = """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, + index = 2242, 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'), - ), + 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""", + shortDesc = """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, + index = 2243, 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'), - ), + 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""", + shortDesc = """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, + index = 2244, 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'), - ), + 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""", + shortDesc = """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, + index = 2245, 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'), - ), + 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""", + shortDesc = """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, + index = 2246, 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'), - ), + 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""", + shortDesc = """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, + index = 2247, 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'), - ), + 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""", + shortDesc = """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, + index = 2248, 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'), - ), + 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""", + shortDesc = """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, + index = 2249, 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'), - ), + 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""", + shortDesc = """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, + index = 2250, 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'), - ), + 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""", + shortDesc = """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, + index = 2251, 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'), - ), + 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""", + shortDesc = """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, + index = 2252, 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'), - ), + 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""", + shortDesc = """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, + index = 2253, 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'), - ), + 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""", + shortDesc = """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, + index = 2254, 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'), - ), + 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""", + shortDesc = """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, + index = 2255, 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'), - ), + 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""", + shortDesc = """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, + index = 2256, 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'), - ), + 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""", + shortDesc = """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, + index = 2257, 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'), - ), + 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""", + shortDesc = """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, + index = 2258, 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'), - ), + 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""", + shortDesc = """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, + index = 2259, 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'), - ), + 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""", + shortDesc = """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, + index = 2260, 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'), - ), + 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""", + shortDesc = """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, + index = 2261, 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'), - ), + 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""", + shortDesc = """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, + index = 2262, 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'), - ), + 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""", + shortDesc = """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, + index = 2263, 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'), - ), + 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""", + shortDesc = """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, + index = 2264, 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'), - ), + 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""", + shortDesc = """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, + index = 2265, 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'), - ), + 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""", + shortDesc = """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, + index = 2266, 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'), - ), + 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""", + shortDesc = """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, + index = 2267, 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'), - ), + 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""", + shortDesc = """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, + index = 2268, 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'), - ), + 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""", + shortDesc = """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, + index = 2269, 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'), - ), + 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""", + shortDesc = """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, + index = 2270, 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'), - ), + 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""", + shortDesc = """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, + index = 2271, 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'), - ), + 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""", + shortDesc = """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, + index = 2272, 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'), - ), + 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""", + shortDesc = """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, + index = 2273, 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'), - ), + 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""", + shortDesc = """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, + index = 2274, 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'), - ), + 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""", + shortDesc = """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, + index = 2275, 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'), - ), + 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""", + shortDesc = """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, + index = 2276, 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'), - ), + 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""", + shortDesc = """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, + index = 2277, 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'), - ), + 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""", + shortDesc = """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, + index = 2278, 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'), - ), + 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""", + shortDesc = """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, + index = 2279, 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'), - ), + 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""", + shortDesc = """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, + index = 2280, 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'), - ), + 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""", + shortDesc = """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, + index = 2281, 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'), - ), + 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""", + shortDesc = """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, + index = 2282, 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'), - ), + 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""", + shortDesc = """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, + index = 2283, 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'), - ), + 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""", + shortDesc = """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, + index = 2284, 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'), - ), + 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""", + shortDesc = """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, + index = 2285, 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'), - ), + 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""", + shortDesc = """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, + index = 2286, 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'), - ), + 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""", + shortDesc = """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, + index = 2287, 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'), - ), + 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""", + shortDesc = """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, + index = 2288, 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'), - ), + 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""", + shortDesc = """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, + index = 2289, 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'), - ), + 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""", + shortDesc = """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, + index = 2290, 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'), - ), + 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""", + shortDesc = """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, + index = 2291, 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'), - ), + 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""", + shortDesc = """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, + index = 2292, 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'), - ), + 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""", + shortDesc = """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, + index = 2293, 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'), - ), + 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""", + shortDesc = """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, + index = 2294, 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'), - ), + 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""", + shortDesc = """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, + index = 2295, 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'), - ), + 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""", + shortDesc = """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, + index = 2296, 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'), - ), + 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""", + shortDesc = """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, + index = 2297, 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'), - ), + 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""", + shortDesc = """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, + index = 2298, 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'), - ), + 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""", + shortDesc = """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, + index = 2299, 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'), - ), + 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""", + shortDesc = """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, + index = 2300, 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'), - ), + 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""", + shortDesc = """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, + index = 2301, 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'), - ), + 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""", + shortDesc = """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, + index = 2302, 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'), - ), + 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""", + shortDesc = """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, + index = 2303, 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'), - ), + 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""", + shortDesc = """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, + index = 2304, 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'), - ), + 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""", + shortDesc = """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, + index = 2305, 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'), - ), + 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""", + shortDesc = """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, + index = 2306, 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'), - ), + 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""", + shortDesc = """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, + index = 2307, 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'), - ), + 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""", + shortDesc = """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, + index = 2308, 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'), - ), + 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""", + shortDesc = """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, + index = 2309, 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'), - ), + 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""", + shortDesc = """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, + index = 2310, 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'), - ), + 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""", + shortDesc = """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, + index = 2311, 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'), - ), + 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""", + shortDesc = """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, + index = 2312, 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'), - ), + 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""", + shortDesc = """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, + index = 2313, 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'), - ), + 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""", + shortDesc = """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, + index = 2314, 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'), - ), + 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""", + shortDesc = """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, + index = 2315, 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'), - ), + 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""", + shortDesc = """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, + index = 2316, 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'), - ), + 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""", + shortDesc = """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, + index = 2317, 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'), - ), + 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""", + shortDesc = """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, + index = 2318, 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'), - ), + 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""", + shortDesc = """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, + index = 2319, 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'), - ), + 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""", + shortDesc = """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, + index = 2320, 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'), - ), + 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""", + shortDesc = """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, + index = 2321, 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'), - ), + 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""", + shortDesc = """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, + index = 2322, 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'), - ), + 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""", + shortDesc = """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, + index = 2323, 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'), - ), + 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""", + shortDesc = """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, + index = 2324, 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'), - ), + 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""", + shortDesc = """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, + index = 2325, 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'), - ), + 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""", + shortDesc = """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, + index = 2326, 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'), - ), + 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""", + shortDesc = """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, + index = 2327, 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'), - ), + 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""", + shortDesc = """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, + index = 2328, 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'), - ), + 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""", + shortDesc = """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, + index = 2329, 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'), - ), + 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""", + shortDesc = """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, + index = 2330, 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'), - ), + 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""", + shortDesc = """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, + index = 2331, 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'), - ), + 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""", + shortDesc = """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, + index = 2332, 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'), - ), + 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""", + shortDesc = """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, + index = 2333, 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'), - ), + 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""", + shortDesc = """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, + index = 2334, 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'), - ), + 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""", + shortDesc = """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, + index = 2335, 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'), - ), + 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""", + shortDesc = """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, + index = 2336, 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'), - ), + 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""", + shortDesc = """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, + index = 2337, 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'), - ), + 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""", + shortDesc = """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, + index = 2338, 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'), - ), + 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""", + shortDesc = """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, + index = 2339, 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'), - ), + 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""", + shortDesc = """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, + index = 2340, 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'), - ), + 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""", + shortDesc = """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, + index = 2341, 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'), - ), + 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""", + shortDesc = """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, + index = 2342, 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'), - ), + 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""", + shortDesc = """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, + index = 2343, 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'), - ), + 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""", + shortDesc = """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, + index = 2344, 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'), - ), + 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""", + shortDesc = """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, + index = 2345, 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'), - ), + 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""", + shortDesc = """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, + index = 2346, 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'), - ), + 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""", + shortDesc = """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, + index = 2347, 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'), - ), + 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""", + shortDesc = """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, + index = 2348, 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'), - ), + 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""", + shortDesc = """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, + index = 2349, 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'), - ), + 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""", + shortDesc = """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, + index = 2350, 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'), - ), + 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""", + shortDesc = """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, + index = 2351, 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'), - ), + 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""", + shortDesc = """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, + index = 2352, 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'), - ), + 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""", + shortDesc = """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, + index = 2353, 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'), - ), + 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""", + shortDesc = """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, + index = 2354, 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'), - ), + 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""", + shortDesc = """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, + index = 2355, 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'), - ), + 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""", + shortDesc = """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, + index = 2356, 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'), - ), + 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""", + shortDesc = """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, + index = 2357, 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'), - ), + 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""", + shortDesc = """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, + index = 2358, 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'), - ), + 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""", + shortDesc = """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, + index = 2359, 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'), - ), + 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""", + shortDesc = """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, + index = 2360, 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'), - ), + 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""", + shortDesc = """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, + index = 2361, 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'), - ), + 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""", + shortDesc = """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, + index = 2362, 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'), - ), + 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""", + shortDesc = """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, + index = 2363, 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'), - ), + 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""", + shortDesc = """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, + index = 2364, 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'), - ), + 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""", + shortDesc = """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, + index = 2365, 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'), - ), + 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""", + shortDesc = """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, + index = 2366, 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'), - ), + 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""", + shortDesc = """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, + index = 2367, 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'), - ), + 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""", + shortDesc = """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, + index = 2368, 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'), - ), + 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""", + shortDesc = """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, + index = 2369, 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'), - ), + 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""", + shortDesc = """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, + index = 2370, 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'), - ), + 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""", + shortDesc = """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, + index = 2371, 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'), - ), + 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""", + shortDesc = """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, + index = 2372, 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'), - ), + 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""", + shortDesc = """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, + index = 2373, 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'), - ), + 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""", + shortDesc = """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, + index = 2374, 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'), - ), + 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""", + shortDesc = """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, + index = 2375, 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'), - ), + 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""", + shortDesc = """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, + index = 2376, 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'), - ), + 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""", + shortDesc = """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, + index = 2377, 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'), - ), + 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""", + shortDesc = """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, + index = 2378, 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'), - ), + 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""", + shortDesc = """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, + index = 2379, 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'), - ), + 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""", + shortDesc = """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, + index = 2380, 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'), - ), + 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""", + shortDesc = """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, + index = 2381, 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'), - ), + 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""", + shortDesc = """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, + index = 2382, 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'), - ), + 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""", + shortDesc = """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, + index = 2383, 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'), - ), + 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""", + shortDesc = """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, + index = 2384, 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'), - ), + 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""", + shortDesc = """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, + index = 2385, 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'), - ), + 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""", + shortDesc = """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, + index = 2386, 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'), - ), + 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""", + shortDesc = """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, + index = 2387, 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'), - ), + 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""", + shortDesc = """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, + index = 2388, 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'), - ), + 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""", + shortDesc = """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, + index = 2389, 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'), - ), + 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""", + shortDesc = """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, + index = 2390, 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'), - ), + 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""", + shortDesc = """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, + index = 2391, 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'), - ), + 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""", + shortDesc = """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, + index = 2392, 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'), - ), + 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""", + shortDesc = """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, + index = 2393, 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'), - ), + 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""", + shortDesc = """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, + index = 2394, 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'), - ), + 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""", + shortDesc = """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, + index = 2395, 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'), - ), + 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""", + shortDesc = """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, + index = 2396, 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'), - ), + 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""", + shortDesc = """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, + index = 2397, 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'), - ), + 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""", + shortDesc = """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, + index = 2398, 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'), - ), + 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""", + shortDesc = """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, + index = 2399, 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'), - ), + 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""", + shortDesc = """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, + index = 2400, 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'), - ), + 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""", + shortDesc = """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, + index = 2401, 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'), - ), + 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""", + shortDesc = """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, + index = 2402, 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'), - ), + 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""", + shortDesc = """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, + index = 2403, 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'), - ), + 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""", + shortDesc = """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, + index = 2404, 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'), - ), + 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""", + shortDesc = """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, + index = 2405, 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'), - ), + 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""", + shortDesc = """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, + index = 2406, 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'), - ), + 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""", + shortDesc = """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, + index = 2407, 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'), - ), + 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""", + shortDesc = """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, + index = 2408, 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'), - ), + 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""", + shortDesc = """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, + index = 2409, 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'), - ), + 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""", + shortDesc = """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, + index = 2410, 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'), - ), + 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""", + shortDesc = """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, + index = 2411, 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'), - ), + 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""", + shortDesc = """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, + index = 2412, 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'), - ), + 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""", + shortDesc = """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, + index = 2413, 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'), - ), + 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""", + shortDesc = """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, + index = 2414, 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'), - ), + 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""", + shortDesc = """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, + index = 2415, 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'), - ), + 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""", + shortDesc = """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, + index = 2416, 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'), - ), + 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""", + shortDesc = """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, + index = 2417, 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'), - ), + 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""", + shortDesc = """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, + index = 2418, 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'), - ), + 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""", + shortDesc = """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, + index = 2419, 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'), - ), + 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""", + shortDesc = """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, + index = 2420, 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'), - ), + 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""", + shortDesc = """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, + index = 2421, 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'), - ), + 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""", + shortDesc = """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, + index = 2422, 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'), - ), + 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""", + shortDesc = """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, + index = 2423, 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'), - ), + 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""", + shortDesc = """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, + index = 2424, 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'), - ), + 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""", + shortDesc = """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, + index = 2425, 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'), - ), + 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""", + shortDesc = """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, + index = 2426, 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'), - ), + 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""", + shortDesc = """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, + index = 2427, 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'), - ), + 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""", + shortDesc = """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, + index = 2428, 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'), - ), + 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""", + shortDesc = """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, + index = 2429, 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'), - ), + 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""", + shortDesc = """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, + index = 2430, 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'), - ), + 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""", + shortDesc = """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, + index = 2431, 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'), - ), + 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""", + shortDesc = """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, + index = 2432, 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'), - ), + 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""", + shortDesc = """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, + index = 2433, 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'), - ), + 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""", + shortDesc = """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, + index = 2434, 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'), - ), + 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""", + shortDesc = """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, + index = 2435, 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'), - ), + 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""", + shortDesc = """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, + index = 2436, 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'), - ), + 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""", + shortDesc = """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, + index = 2437, 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'), - ), + 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""", + shortDesc = """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, + index = 2438, 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'), - ), + 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""", + shortDesc = """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, + index = 2439, 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'), - ), + 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""", + shortDesc = """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, + index = 2440, 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'), - ), + 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""", + shortDesc = """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, + index = 2441, 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'), - ), + 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""", + shortDesc = """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, + index = 2442, 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'), - ), + 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""", + shortDesc = """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, + index = 2443, 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'), - ), + 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""", + shortDesc = """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, + index = 2444, 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'), - ), + 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""", + shortDesc = """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, + index = 2445, 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'), - ), + 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""", + shortDesc = """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, + index = 2446, 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'), - ), + 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""", + shortDesc = """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, + index = 2447, 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'), - ), + 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""", + shortDesc = """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, + index = 2448, 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'), - ), + 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""", + shortDesc = """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, + index = 2449, 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'), - ), + 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""", + shortDesc = """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, + index = 2450, 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'), - ), + 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""", + shortDesc = """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, + index = 2451, 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'), - ), + 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""", + shortDesc = """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, + index = 2452, 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'), - ), + 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""", + shortDesc = """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, + index = 2453, 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'), - ), + 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""", + shortDesc = """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, + index = 2454, 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'), - ), + 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""", + shortDesc = """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, + index = 2455, 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'), - ), + 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""", + shortDesc = """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, + index = 2456, 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'), - ), + 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""", + shortDesc = """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, + index = 2457, 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'), - ), + 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""", + shortDesc = """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, + index = 2458, 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'), - ), + 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""", + shortDesc = """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, + index = 2459, 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'), - ), + 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""", + shortDesc = """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, + index = 2460, 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'), - ), + 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""", + shortDesc = """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, + index = 2461, 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'), - ), + 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""", + shortDesc = """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, + index = 2462, 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'), - ), + 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""", + shortDesc = """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, + index = 2463, 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'), - ), + 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""", + shortDesc = """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, + index = 2464, 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'), - ), + 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""", + shortDesc = """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, + index = 2465, 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'), - ), + 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""", + shortDesc = """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, + index = 2466, 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'), - ), + 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""", + shortDesc = """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, + index = 2467, 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'), - ), + 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""", + shortDesc = """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, + index = 2468, 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'), - ), + 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""", + shortDesc = """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, + index = 2469, 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'), - ), + 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""", + shortDesc = """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, + index = 2470, 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'), - ), + 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""", + shortDesc = """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, + index = 2471, 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'), - ), + 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""", + shortDesc = """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, + index = 2472, 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'), - ), + 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""", + shortDesc = """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, + index = 2473, 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'), - ), + 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""", + shortDesc = """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, + index = 2474, 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'), - ), + 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""", + shortDesc = """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, + index = 2475, 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'), - ), + 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""", + shortDesc = """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, + index = 2476, 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'), - ), + 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""", + shortDesc = """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, + index = 2477, 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'), - ), + 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""", + shortDesc = """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, + index = 2478, 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'), - ), + 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""", + shortDesc = """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, + index = 2479, 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'), - ), + 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""", + shortDesc = """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, + index = 2480, 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'), - ), + 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""", + shortDesc = """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, + index = 2481, 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'), - ), + 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""", + shortDesc = """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, + index = 2482, 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'), - ), + 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""", + shortDesc = """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, + index = 2483, 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'), - ), + 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""", + shortDesc = """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, + index = 2484, 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'), - ), + 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""", + shortDesc = """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, + index = 2485, 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'), - ), + 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""", + shortDesc = """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, + index = 2486, 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'), - ), + 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""", + shortDesc = """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, + index = 2487, 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'), - ), + 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""", + shortDesc = """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, + index = 2488, 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'), - ), + 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""", + shortDesc = """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, + index = 2489, 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'), - ), + 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""", + shortDesc = """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, + index = 2490, 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'), - ), + 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""", + shortDesc = """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, + index = 2491, 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'), - ), + 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""", + shortDesc = """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, + index = 2492, 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'), - ), + 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""", + shortDesc = """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, + index = 2493, 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'), - ), + 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""", + shortDesc = """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, + index = 2494, 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'), - ), + 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""", + shortDesc = """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, + index = 2495, 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'), - ), + 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""", + shortDesc = """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, + index = 2496, 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'), - ), + 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""", + shortDesc = """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, + index = 2497, 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'), - ), + 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""", + shortDesc = """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, + index = 2498, 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'), - ), + 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""", + shortDesc = """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, + index = 2499, 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'), - ), + 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""", + shortDesc = """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, + index = 2500, 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'), - ), + 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""", + shortDesc = """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, + index = 2501, 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'), - ), + 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""", + shortDesc = """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, + index = 2502, 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'), - ), + 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""", + shortDesc = """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, + index = 2503, 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'), - ), + 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""", + shortDesc = """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, + index = 2504, 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'), - ), + 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""", + shortDesc = """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, + index = 2505, 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'), - ), + 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""", + shortDesc = """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, + index = 2506, 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'), - ), + 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""", + shortDesc = """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, + index = 2507, 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'), - ), + 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""", + shortDesc = """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, + index = 2508, 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'), - ), + 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""", + shortDesc = """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, + index = 2509, 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'), - ), + 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""", + shortDesc = """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, + index = 2510, 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'), - ), + 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""", + shortDesc = """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, + index = 2511, 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'), - ), + 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""", + shortDesc = """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, + index = 2512, 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'), - ), + 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""", + shortDesc = """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, + index = 2513, 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'), - ), + 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""", + shortDesc = """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, + index = 2514, 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'), - ), + 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""", + shortDesc = """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, + index = 2515, 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'), - ), + 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""", + shortDesc = """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, + index = 2516, 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'), - ), + 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""", + shortDesc = """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, + index = 2517, 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'), - ), + 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""", + shortDesc = """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, + index = 2518, 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'), - ), + 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""", + shortDesc = """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, + index = 2519, 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'), - ), + 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""", + shortDesc = """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, + index = 2520, 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'), - ), + 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""", + shortDesc = """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, + index = 2521, 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'), - ), + 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""", + shortDesc = """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, + index = 2522, 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'), - ), + 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""", + shortDesc = """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, + index = 2523, 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'), - ), + 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""", + shortDesc = """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, + index = 2524, 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'), - ), + 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""", + shortDesc = """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, + index = 2525, 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'), - ), + 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""", + shortDesc = """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, + index = 2526, 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'), - ), + 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""", + shortDesc = """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, + index = 2527, 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'), - ), + 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""", + shortDesc = """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, + index = 2528, 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'), - ), + 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""", + shortDesc = """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, + index = 2529, 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'), - ), + 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""", + shortDesc = """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, + index = 2530, 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'), - ), + 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""", + shortDesc = """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, + index = 2531, 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'), - ), + 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""", + shortDesc = """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, + index = 2532, 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'), - ), + 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""", + shortDesc = """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, + index = 2533, 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'), - ), + 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""", + shortDesc = """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, + index = 2534, 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'), - ), + 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""", + shortDesc = """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, + index = 2535, 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'), - ), + 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""", + shortDesc = """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, + index = 2536, 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'), - ), + 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""", + shortDesc = """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, + index = 2537, 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'), - ), + 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""", + shortDesc = """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, + index = 2538, 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'), - ), + 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""", + shortDesc = """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, + index = 2539, 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'), - ), + 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""", + shortDesc = """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, + index = 2540, 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'), - ), + 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""", + shortDesc = """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, + index = 2541, 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'), - ), + 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""", + shortDesc = """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, + index = 2542, 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'), - ), + 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""", + shortDesc = """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, + index = 2543, 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'), - ), + 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""", + shortDesc = """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, + index = 2544, 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'), - ), + 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""", + shortDesc = """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, + index = 2545, 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'), - ), + 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""", + shortDesc = """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, + index = 2546, 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'), - ), + 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""", + shortDesc = """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, + index = 2547, 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'), - ), + 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""", + shortDesc = """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, + index = 2548, 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'), - ), + 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""", + shortDesc = """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, + index = 2549, 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'), - ), + 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""", + shortDesc = """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, + index = 2550, 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'), - ), + 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""", + shortDesc = """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, + index = 2551, 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'), - ), + 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""", + shortDesc = """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, + index = 2552, 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'), - ), + 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""", + shortDesc = """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, + index = 2553, 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'), - ), + 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""", + shortDesc = """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, + index = 2554, 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'), - ), + 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""", + shortDesc = """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, + index = 2555, 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'), - ), + 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""", + shortDesc = """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, + index = 2556, 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'), - ), + 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""", + shortDesc = """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, + index = 2557, 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'), - ), + 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""", + shortDesc = """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, + index = 2558, 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'), - ), + 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""", + shortDesc = """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, + index = 2559, 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'), - ), + 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""", + shortDesc = """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, + index = 2560, 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'), - ), + 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""", + shortDesc = """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, + index = 2561, 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'), - ), + 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""", + shortDesc = """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, + index = 2562, 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'), - ), + 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""", + shortDesc = """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, + index = 2563, 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'), - ), + 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""", + shortDesc = """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, + index = 2564, 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'), - ), + 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""", + shortDesc = """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, + index = 2565, 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'), - ), + 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""", + shortDesc = """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, + index = 2566, 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'), - ), + 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""", + shortDesc = """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, + index = 2567, 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'), - ), + 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""", + shortDesc = """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, + index = 2568, 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'), - ), + 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""", + shortDesc = """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, + index = 2569, 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'), - ), + 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""", + shortDesc = """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, + index = 2570, 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'), - ), + 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""", + shortDesc = """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, + index = 2571, 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'), - ), + 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""", + shortDesc = """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, + index = 2572, 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'), - ), + 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""", + shortDesc = """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, + index = 2573, 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'), - ), + 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""", + shortDesc = """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, + index = 2574, 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'), - ), + 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""", + shortDesc = """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, + index = 2575, 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'), - ), + 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""", + shortDesc = """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, + index = 2576, 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'), - ), + 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""", + shortDesc = """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, + index = 2577, 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'), - ), + 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""", + shortDesc = """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, + index = 2578, 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'), - ), + 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""", + shortDesc = """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, + index = 2579, 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'), - ), + 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""", + shortDesc = """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, + index = 2580, 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'), - ), + 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""", + shortDesc = """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, + index = 2581, 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'), - ), + 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""", + shortDesc = """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, + index = 2582, 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'), - ), + 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""", + shortDesc = """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, + index = 2583, 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'), - ), + 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""", + shortDesc = """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, + index = 2584, 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'), - ), + 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""", + shortDesc = """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, + index = 2585, 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'), - ), + 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""", + shortDesc = """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, + index = 2586, 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'), - ), + 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""", + shortDesc = """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, + index = 2587, 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'), - ), + 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""", + shortDesc = """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, + index = 2588, 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'), - ), + 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""", + shortDesc = """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, + index = 2589, 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'), - ), + 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""", + shortDesc = """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, + index = 2590, 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'), - ), + 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""", + shortDesc = """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, + index = 2591, 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'), - ), + 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""", + shortDesc = """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, + index = 2592, 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'), - ), + 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""", + shortDesc = """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, + index = 2593, 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'), - ), + 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""", + shortDesc = """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, + index = 2594, 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'), - ), + 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""", + shortDesc = """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, + index = 2595, 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'), - ), + 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""", + shortDesc = """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, + index = 2596, 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'), - ), + 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""", + shortDesc = """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, + index = 2597, 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'), - ), + 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""", + shortDesc = """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, + index = 2598, 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'), - ), + 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""", + shortDesc = """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, + index = 2599, 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'), - ), + 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""", + shortDesc = """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, + index = 2600, 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'), - ), + 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""", + shortDesc = """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, + index = 2601, 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'), - ), + 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""", + shortDesc = """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, + index = 2602, 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'), - ), + 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""", + shortDesc = """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, + index = 2603, 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'), - ), + 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""", + shortDesc = """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, + index = 2604, 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'), - ), + 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""", + shortDesc = """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, + index = 2605, 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'), - ), + 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""", + shortDesc = """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, + index = 2606, 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'), - ), + 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""", + shortDesc = """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, + index = 2607, 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'), - ), + 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""", + shortDesc = """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, + index = 2608, 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'), - ), + 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""", + shortDesc = """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, + index = 2609, 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'), - ), + 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""", + shortDesc = """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, + index = 2610, 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'), - ), + 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""", + shortDesc = """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, + index = 2611, 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'), - ), + 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""", + shortDesc = """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, + index = 2612, 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'), - ), + 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""", + shortDesc = """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, + index = 2613, 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'), - ), + 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""", + shortDesc = """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, + index = 2614, 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'), - ), + 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""", + shortDesc = """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, + index = 2615, 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'), - ), + 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""", + shortDesc = """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, + index = 2616, 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'), - ), + 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""", + shortDesc = """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, + index = 2617, 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'), - ), + 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""", + shortDesc = """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, + index = 2618, 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'), - ), + 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""", + shortDesc = """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, + index = 2619, 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'), - ), + 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""", + shortDesc = """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, + index = 2620, 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'), - ), + 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""", + shortDesc = """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, + index = 2621, 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'), - ), + 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""", + shortDesc = """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, + index = 2622, 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'), - ), + 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""", + shortDesc = """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, + index = 2623, 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'), - ), + 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""", + shortDesc = """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, + index = 2624, 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'), - ), + 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""", + shortDesc = """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, + index = 2625, 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'), - ), + 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""", + shortDesc = """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, + index = 2626, 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'), - ), + 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""", + shortDesc = """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, + index = 2627, 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'), - ), + 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""", + shortDesc = """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, + index = 2628, 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'), - ), + 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""", + shortDesc = """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, + index = 2629, 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'), - ), + 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""", + shortDesc = """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, + index = 2630, 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'), - ), + 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""", + shortDesc = """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, + index = 2631, 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'), - ), + 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""", + shortDesc = """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, + index = 2632, 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'), - ), + 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""", + shortDesc = """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, + index = 2633, 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'), - ), + 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""", + shortDesc = """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, + index = 2634, 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'), - ), + 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""", + shortDesc = """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, + index = 2635, 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'), - ), + 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""", + shortDesc = """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, + index = 2636, 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'), - ), + 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""", + shortDesc = """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, + index = 2637, 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'), - ), + 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""", + shortDesc = """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, + index = 2638, 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'), - ), + 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""", + shortDesc = """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, + index = 2639, 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'), - ), + 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""", + shortDesc = """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, + index = 2640, 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'), - ), + 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""", + shortDesc = """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, + index = 2641, 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'), - ), + 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""", + shortDesc = """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, + index = 2642, 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'), - ), + 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""", + shortDesc = """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, + index = 2643, 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'), - ), + 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""", + shortDesc = """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, + index = 2644, 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'), - ), + 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""", + shortDesc = """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, + index = 2645, 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'), - ), + 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""", + shortDesc = """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, + index = 2646, 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'), - ), + 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""", + shortDesc = """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, + index = 2647, 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'), - ), + 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""", + shortDesc = """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, + index = 2648, 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'), - ), + 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""", + shortDesc = """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, + index = 2649, 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'), - ), + 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""", + shortDesc = """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, + index = 2650, 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'), - ), + 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""", + shortDesc = """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, + index = 2651, 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'), - ), + 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""", + shortDesc = """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, + index = 2652, 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'), - ), + 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""", + shortDesc = """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, + index = 2653, 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'), - ), + 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""", + shortDesc = """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, + index = 2654, 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'), - ), + 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""", + shortDesc = """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, + index = 2655, 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'), - ), + 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""", + shortDesc = """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, + index = 2656, 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'), - ), + 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""", + shortDesc = """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, + index = 2657, 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'), - ), + 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""", + shortDesc = """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, + index = 2658, 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'), - ), + 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""", + shortDesc = """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, + index = 2659, 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'), - ), + 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""", + shortDesc = """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, + index = 2660, 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'), - ), + 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""", + shortDesc = """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, + index = 2661, 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'), - ), + 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""", + shortDesc = """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, + index = 2662, 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'), - ), + 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""", + shortDesc = """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, + index = 2663, 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'), - ), + 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""", + shortDesc = """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, + index = 2664, 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'), - ), + 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""", + shortDesc = """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, + index = 2665, 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'), - ), + 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""", + shortDesc = """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, + index = 2666, 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'), - ), + 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""", + shortDesc = """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, + index = 2667, 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'), - ), + 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""", + shortDesc = """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, + index = 2668, 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'), - ), + 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""", + shortDesc = """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, + index = 2669, 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'), - ), + 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""", + shortDesc = """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, + index = 2670, 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'), - ), + 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""", + shortDesc = """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, + index = 2671, 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'), - ), + 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""", + shortDesc = """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, + index = 2672, 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'), - ), + 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""", + shortDesc = """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, + index = 2673, 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'), - ), + 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""", + shortDesc = """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, + index = 2674, 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'), - ), + 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""", + shortDesc = """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, + index = 2675, 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'), - ), + 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""", + shortDesc = """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, + index = 2676, 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'), - ), + 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""", + shortDesc = """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, + index = 2677, 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'), - ), + 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""", + shortDesc = """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, + index = 2678, 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'), - ), + 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""", + shortDesc = """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, + index = 2679, 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'), - ), + 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""", + shortDesc = """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, + index = 2680, 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'), - ), + 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""", + shortDesc = """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, + index = 2681, 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'), - ), + 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""", + shortDesc = """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, + index = 2682, 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'), - ), + 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""", + shortDesc = """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, + index = 2683, 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'), - ), + 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""", + shortDesc = """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, + index = 2684, 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'), - ), + 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""", + shortDesc = """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, + index = 2685, 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'), - ), + 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""", + shortDesc = """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, + index = 2686, 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'), - ), + 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""", + shortDesc = """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, + index = 2687, 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'), - ), + 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""", + shortDesc = """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, + index = 2688, 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'), - ), + 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""", + shortDesc = """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, + index = 2689, 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'), - ), + 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""", + shortDesc = """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, + index = 2690, 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'), - ), + 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""", + shortDesc = """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, + index = 2691, 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'), - ), + 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""", + shortDesc = """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, + index = 2692, 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'), - ), + 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""", + shortDesc = """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, + index = 2693, 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'), - ), + 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""", + shortDesc = """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, + index = 2694, 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'), - ), + 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""", + shortDesc = """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, + index = 2695, 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'), - ), + 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""", + shortDesc = """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, + index = 2696, 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'), - ), + 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""", + shortDesc = """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, + index = 2697, 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'), - ), + 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""", + shortDesc = """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, + index = 2698, 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'), - ), + 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""", + shortDesc = """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, + index = 2699, 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'), - ), + 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""", + shortDesc = """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, + index = 2700, 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'), - ), + 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""", + shortDesc = """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, + index = 2701, 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'), - ), + 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""", + shortDesc = """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, + index = 2702, 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'), - ), + 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""", + shortDesc = """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, + index = 2703, 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'), - ), + 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""", + shortDesc = """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, + index = 2704, 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'), - ), + 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""", + shortDesc = """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, + index = 2705, 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'), - ), + 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""", + shortDesc = """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, + index = 2706, 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'), - ), + 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""", + shortDesc = """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, + index = 2707, 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'), - ), + 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""", + shortDesc = """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, + index = 2708, 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'), - ), + 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""", + shortDesc = """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, + index = 2709, 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'), - ), + 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""", + shortDesc = """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, + index = 2710, 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'), - ), + 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""", + shortDesc = """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, + index = 2711, 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'), - ), + 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""", + shortDesc = """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, + index = 2712, 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'), - ), + 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""", + shortDesc = """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, + index = 2713, 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'), - ), + 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""", + shortDesc = """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, + index = 2714, 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'), - ), + 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""", + shortDesc = """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, + index = 2715, 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'), - ), + 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""", + shortDesc = """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, + index = 2716, 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'), - ), + 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""", + shortDesc = """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, + index = 2717, 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'), - ), + 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""", + shortDesc = """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, + index = 2718, 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'), - ), + 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""", + shortDesc = """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, + index = 2719, 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'), - ), + 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""", + shortDesc = """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, + index = 2720, 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'), - ), + 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""", + shortDesc = """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, + index = 2721, 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'), - ), + 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""", + shortDesc = """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, + index = 2722, 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'), - ), + 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""", + shortDesc = """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, + index = 2723, 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'), - ), + 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""", + shortDesc = """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, + index = 2724, 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'), - ), + 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""", + shortDesc = """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, + index = 2725, 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'), - ), + 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""", + shortDesc = """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, + index = 2726, 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'), - ), + 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""", + shortDesc = """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, + index = 2727, 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'), - ), + 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""", + shortDesc = """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, + index = 2728, 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'), - ), + 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""", + shortDesc = """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, + index = 2729, 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'), - ), + 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""", + shortDesc = """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, + index = 2730, 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'), - ), + 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""", + shortDesc = """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, + index = 2731, 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'), - ), + 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""", + shortDesc = """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, + index = 2732, 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'), - ), + 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""", + shortDesc = """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, + index = 2733, 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'), - ), + 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""", + shortDesc = """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, + index = 2734, 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'), - ), + 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""", + shortDesc = """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, + index = 2735, 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'), - ), + 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""", + shortDesc = """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, + index = 2736, 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'), - ), + 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""", + shortDesc = """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, + index = 2737, 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'), - ), + 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""", + shortDesc = """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, + index = 2738, 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'), - ), + 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""", + shortDesc = """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, + index = 2739, 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'), - ), + 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""", + shortDesc = """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, + index = 2740, 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'), - ), + 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""", + shortDesc = """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, + index = 2741, 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'), - ), + 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""", + shortDesc = """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, + index = 2742, 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'), - ), + 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""", + shortDesc = """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, + index = 2743, 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'), - ), + 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""", + shortDesc = """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, + index = 2744, 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'), - ), + 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""", + shortDesc = """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, + index = 2745, 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'), - ), + 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""", + shortDesc = """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, + index = 2746, 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'), - ), + 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""", + shortDesc = """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, + index = 2747, 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'), - ), + 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""", + shortDesc = """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, + index = 2748, 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'), - ), + 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""", + shortDesc = """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, + index = 2749, 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'), - ), + 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""", + shortDesc = """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, + index = 2750, 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'), - ), + 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""", + shortDesc = """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, + index = 2751, 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'), - ), + 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""", + shortDesc = """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, + index = 2752, 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'), - ), + 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""", + shortDesc = """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, + index = 2753, 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'), - ), + 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""", + shortDesc = """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, + index = 2754, 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'), - ), + 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""", + shortDesc = """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, + index = 2755, 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'), - ), + 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""", + shortDesc = """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, + index = 2756, 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'), - ), + 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""", + shortDesc = """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, + index = 2757, 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'), - ), + 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""", + shortDesc = """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, + index = 2758, 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'), - ), + 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""", + shortDesc = """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, + index = 2759, 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'), - ), + 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""", + shortDesc = """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, + index = 2760, 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'), - ), + 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""", + shortDesc = """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, + index = 2761, 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'), - ), + 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""", + shortDesc = """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, + index = 2762, 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'), - ), + 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""", + shortDesc = """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, + index = 2763, 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'), - ), + 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""", + shortDesc = """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, + index = 2764, 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'), - ), + 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""", + shortDesc = """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, + index = 2765, 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'), - ), + 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""", + shortDesc = """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, + index = 2766, 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'), - ), + 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""", + shortDesc = """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, + index = 2767, 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'), - ), + 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""", + shortDesc = """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, + index = 2768, 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'), - ), + 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""", + shortDesc = """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, + index = 2769, 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'), - ), + 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""", + shortDesc = """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, + index = 2770, 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'), - ), + 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""", + shortDesc = """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, + index = 2771, 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'), - ), + 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""", + shortDesc = """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, + index = 2772, 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'), - ), + 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""", + shortDesc = """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, + index = 2773, 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'), - ), + 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""", + shortDesc = """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, + index = 2774, 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'), - ), + 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""", + shortDesc = """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, + index = 2775, 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'), - ), + 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""", + shortDesc = """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, + index = 2776, 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'), - ), + 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""", + shortDesc = """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, + index = 2777, 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'), - ), + 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""", + shortDesc = """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, + index = 2778, 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'), - ), + 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""", + shortDesc = """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, + index = 2779, 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'), - ), + 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""", + shortDesc = """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, + index = 2780, 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'), - ), + 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""", + shortDesc = """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, + index = 2781, 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'), - ), + 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""", + shortDesc = """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, + index = 2782, 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'), - ), + 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""", + shortDesc = """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, + index = 2783, 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'), - ), + 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""", + shortDesc = """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, + index = 2784, 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'), - ), + 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""", + shortDesc = """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, + index = 2785, 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'), - ), + 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""", + shortDesc = """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, + index = 2786, 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'), - ), + 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""", + shortDesc = """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, + index = 2787, 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'), - ), + 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""", + shortDesc = """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, + index = 2788, 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'), - ), + 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""", + shortDesc = """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, + index = 2789, 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'), - ), + 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""", + shortDesc = """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, + index = 2790, 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'), - ), + 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""", + shortDesc = """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, + index = 2791, 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'), - ), + 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""", + shortDesc = """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, + index = 2792, 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'), - ), + 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""", + shortDesc = """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, + index = 2793, 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'), - ), + 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""", + shortDesc = """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, + index = 2794, 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'), - ), + 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""", + shortDesc = """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, + index = 2795, 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'), - ), + 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""", + shortDesc = """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, + index = 2796, 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'), - ), + 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""", + shortDesc = """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, + index = 2797, 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'), - ), + 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""", + shortDesc = """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, + index = 2798, 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'), - ), + 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""", + shortDesc = """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, + index = 2799, 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'), - ), + 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""", + shortDesc = """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, + index = 2800, 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'), - ), + 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""", + shortDesc = """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, + index = 2801, 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'), - ), + 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""", + shortDesc = """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, + index = 2802, 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'), - ), + 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""", + shortDesc = """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, + index = 2803, 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'), - ), + 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""", + shortDesc = """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, + index = 2804, 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'), - ), + 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""", + shortDesc = """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, + index = 2805, 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'), - ), + 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""", + shortDesc = """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, + index = 2806, 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'), - ), + 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""", + shortDesc = """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, + index = 2807, 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'), - ), + 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""", + shortDesc = """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, + index = 2808, 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'), - ), + 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""", + shortDesc = """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, + index = 2809, 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'), - ), + 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""", + shortDesc = """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, + index = 2810, 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'), - ), + 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""", + shortDesc = """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, + index = 2811, 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'), - ), + 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""", + shortDesc = """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, + index = 2812, 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'), - ), + 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""", + shortDesc = """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, + index = 2813, 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'), - ), + 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""", + shortDesc = """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, + index = 2814, 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'), - ), + 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""", + shortDesc = """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, + index = 2815, 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'), - ), + 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""", + shortDesc = """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, + index = 2816, 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'), - ), + 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""", + shortDesc = """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, + index = 2817, 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'), - ), + 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""", + shortDesc = """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, + index = 2818, 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'), - ), + 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""", + shortDesc = """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, + index = 2819, 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'), - ), + 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""", + shortDesc = """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, + index = 2820, 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'), - ), + 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""", + shortDesc = """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, + index = 2821, 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'), - ), + 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""", + shortDesc = """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, + index = 2822, 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'), - ), + 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""", + shortDesc = """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, + index = 2823, 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'), - ), + 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""", + shortDesc = """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, + index = 2824, 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'), - ), + 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""", + shortDesc = """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, + index = 2825, 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'), - ), + 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""", + shortDesc = """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, + index = 2826, 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'), - ), + 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""", + shortDesc = """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, + index = 2827, 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'), - ), + 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""", + shortDesc = """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, + index = 2828, 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'), - ), + 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""", + shortDesc = """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, + index = 2829, 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'), - ), + 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""", + shortDesc = """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, + index = 2830, 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'), - ), + 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""", + shortDesc = """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, + index = 2831, 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'), - ), + 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""", + shortDesc = """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, + index = 2832, 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'), - ), + 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""", + shortDesc = """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, + index = 2833, 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'), - ), + 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""", + shortDesc = """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, + index = 2834, 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'), - ), + 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""", + shortDesc = """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, + index = 2835, 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'), - ), + 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""", + shortDesc = """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, + index = 2836, 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'), - ), + 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""", + shortDesc = """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, + index = 2837, 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'), - ), + 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""", + shortDesc = """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, + index = 2838, 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'), - ), + 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""", + shortDesc = """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, + index = 2839, 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'), - ), + 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""", + shortDesc = """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, + index = 2840, 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'), - ), + 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""", + shortDesc = """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, + index = 2841, 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'), - ), + 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""", + shortDesc = """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, + index = 2842, 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'), - ), + 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""", + shortDesc = """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, + index = 2843, 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'), - ), + 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""", + shortDesc = """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, + index = 2844, 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'), - ), + 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""", + shortDesc = """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, + index = 2845, 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'), - ), + 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""", + shortDesc = """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, + index = 2846, 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'), - ), + 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""", + shortDesc = """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, + index = 2847, 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'), - ), + 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""", + shortDesc = """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, + index = 2848, 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'), - ), + 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""", + shortDesc = """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, + index = 2849, 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'), - ), + 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""", + shortDesc = """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, + index = 2850, 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'), - ), + 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""", + shortDesc = """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, + index = 2851, 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'), - ), + 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""", + shortDesc = """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, + index = 2852, 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'), - ), + 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""", + shortDesc = """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, + index = 2853, 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'), - ), + 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""", + shortDesc = """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, + index = 2854, 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'), - ), + 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""", + shortDesc = """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, + index = 2855, 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'), - ), + 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""", + shortDesc = """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, + index = 2856, 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'), - ), + 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""", + shortDesc = """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, + index = 2857, 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'), - ), + 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""", + shortDesc = """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, + index = 2858, 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'), - ), + 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""", + shortDesc = """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, + index = 2859, 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'), - ), + 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""", + shortDesc = """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, + index = 2860, 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'), - ), + 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""", + shortDesc = """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, + index = 2861, 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'), - ), + 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""", + shortDesc = """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, + index = 2862, 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'), - ), + 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""", + shortDesc = """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, + index = 2863, 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'), - ), + 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""", + shortDesc = """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, + index = 2864, 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'), - ), + 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""", + shortDesc = """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, + index = 2865, 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'), - ), + 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""", + shortDesc = """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, + index = 2866, 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'), - ), + 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""", + shortDesc = """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, + index = 2867, 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'), - ), + 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""", + shortDesc = """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, + index = 2868, 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'), - ), + 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""", + shortDesc = """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, + index = 2869, 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'), - ), + 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""", + shortDesc = """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, + index = 2870, 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'), - ), + 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""", + shortDesc = """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, + index = 2871, 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'), - ), + 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""", + shortDesc = """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, + index = 2872, 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'), - ), + 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""", + shortDesc = """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, + index = 2873, 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'), - ), + 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""", + shortDesc = """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, + index = 2874, 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'), - ), + 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""", + shortDesc = """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, + index = 2875, 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'), - ), + 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""", + shortDesc = """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, + index = 2876, 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'), - ), + 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""", + shortDesc = """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, + index = 2877, 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'), - ), + 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""", + shortDesc = """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, + index = 2878, 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'), - ), + 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""", + shortDesc = """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, + index = 2879, 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'), - ), + 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""", + shortDesc = """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, + index = 2880, 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'), - ), + 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""", + shortDesc = """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, + index = 2881, 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'), - ), + 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""", + shortDesc = """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, + index = 2882, 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'), - ), + 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""", + shortDesc = """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, + index = 2883, 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'), - ), + 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""", + shortDesc = """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, + index = 2884, 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'), - ), + 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""", + shortDesc = """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, + index = 2885, 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'), - ), + 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""", + shortDesc = """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, + index = 2886, 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'), - ), + 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""", + shortDesc = """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, + index = 2887, 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'), - ), + 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""", + shortDesc = """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, + index = 2888, 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'), - ), + 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""", + shortDesc = """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, + index = 2889, 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'), - ), + 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""", + shortDesc = """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, + index = 2890, 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'), - ), + 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""", + shortDesc = """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, + index = 2891, 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'), - ), + 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""", + shortDesc = """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, + index = 2892, 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'), - ), + 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""", + shortDesc = """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, + index = 2893, 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'), - ), + 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""", + shortDesc = """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, + index = 2894, 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'), - ), + 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""", + shortDesc = """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, + index = 2895, 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'), - ), + 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""", + shortDesc = """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, + index = 2896, 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'), - ), + 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""", + shortDesc = """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, + index = 2897, 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'), - ), + 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""", + shortDesc = """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, + index = 2898, 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'), - ), + 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""", + shortDesc = """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, + index = 2899, 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'), - ), + 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""", + shortDesc = """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, + index = 2900, 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'), - ), + 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""", + shortDesc = """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, + index = 2901, 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'), - ), + 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""", + shortDesc = """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, + index = 2902, 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'), - ), + 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""", + shortDesc = """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, + index = 2903, 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'), - ), + 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""", + shortDesc = """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, + index = 2904, 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'), - ), + 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""", + shortDesc = """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, + index = 2905, 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'), - ), + 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""", + shortDesc = """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, + index = 2906, 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'), - ), + 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""", + shortDesc = """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, + index = 2907, 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'), - ), + 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""", + shortDesc = """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, + index = 2908, 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'), - ), + 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""", + shortDesc = """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, + index = 2909, 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'), - ), + 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""", + shortDesc = """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, + index = 2910, 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'), - ), + 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""", + shortDesc = """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, + index = 2911, 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'), - ), + 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""", + shortDesc = """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, + index = 2912, 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'), - ), + 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""", + shortDesc = """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, + index = 2913, 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'), - ), + 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""", + shortDesc = """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, + index = 2914, 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'), - ), + 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""", + shortDesc = """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, + index = 2915, 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'), - ), + 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""", + shortDesc = """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, + index = 2916, 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'), - ), + 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""", + shortDesc = """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, + index = 2917, 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'), - ), + 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""", + shortDesc = """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, + index = 2918, 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'), - ), + 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""", + shortDesc = """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, + index = 2919, 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'), - ), + 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""", + shortDesc = """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, + index = 2920, 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'), - ), + 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""", + shortDesc = """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, + index = 2921, 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'), - ), + 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""", + shortDesc = """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, + index = 2922, 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'), - ), + 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""", + shortDesc = """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, + index = 2923, 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'), - ), + 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""", + shortDesc = """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, + index = 2924, 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'), - ), + 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""", + shortDesc = """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, + index = 2925, 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'), - ), + 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""", + shortDesc = """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, + index = 2926, 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'), - ), + 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""", + shortDesc = """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, + index = 2927, 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'), - ), + 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""", + shortDesc = """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, + index = 2928, 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'), - ), + 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""", + shortDesc = """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, + index = 2929, 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'), - ), + 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""", + shortDesc = """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, + index = 2930, 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'), - ), + 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""", + shortDesc = """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, + index = 2931, 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'), - ), + 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""", + shortDesc = """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, + index = 2932, 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'), - ), + 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""", + shortDesc = """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, + index = 2933, 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'), - ), + 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""", + shortDesc = """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, + index = 2934, 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'), - ), + 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""", + shortDesc = """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, + index = 2935, 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'), - ), + 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""", + shortDesc = """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, + index = 2936, 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'), - ), + 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""", + shortDesc = """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, + index = 2937, 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'), - ), + 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""", + shortDesc = """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, + index = 2938, 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'), - ), + 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""", + shortDesc = """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, + index = 2939, 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'), - ), + 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""", + shortDesc = """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, + index = 2940, 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'), - ), + 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""", + shortDesc = """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, + index = 2941, 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'), - ), + 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""", + shortDesc = """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, + index = 2942, 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'), - ), + 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""", + shortDesc = """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, + index = 2943, 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'), - ), + 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""", + shortDesc = """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, + index = 2944, 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'), - ), + 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""", + shortDesc = """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, + index = 2945, 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'), - ), + 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""", + shortDesc = """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, + index = 2946, 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'), - ), + 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""", + shortDesc = """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, + index = 2947, 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'), - ), + 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""", + shortDesc = """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, + index = 2948, 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'), - ), + 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""", + shortDesc = """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, + index = 2949, 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'), - ), + 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""", + shortDesc = """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, + index = 2950, 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'), - ), + 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""", + shortDesc = """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, + index = 2951, 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'), - ), + 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""", + shortDesc = """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, + index = 2952, 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'), - ), + 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""", + shortDesc = """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, + index = 2953, 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'), - ), + 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""", + shortDesc = """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, + index = 2954, 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'), - ), + 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""", + shortDesc = """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, + index = 2955, 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'), - ), + 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""", + shortDesc = """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, + index = 2956, 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'), - ), + 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""", + shortDesc = """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, + index = 2957, 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'), - ), + 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""", + shortDesc = """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, + index = 2958, 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'), - ), + 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""", + shortDesc = """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, + index = 2959, 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'), - ), + 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""", + shortDesc = """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, + index = 2960, 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'), - ), + 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""", + shortDesc = """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, + index = 2961, 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'), - ), + 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""", + shortDesc = """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, + index = 2962, 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'), - ), + 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""", + shortDesc = """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, + index = 2963, 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'), - ), + 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""", + shortDesc = """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, + index = 2964, 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'), - ), + 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""", + shortDesc = """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, + index = 2965, 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'), - ), + 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""", + shortDesc = """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, + index = 2966, 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'), - ), + 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""", + shortDesc = """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, + index = 2967, 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'), - ), + 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""", + shortDesc = """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, + index = 2968, 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'), - ), + 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""", + shortDesc = """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, + index = 2969, 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'), - ), + 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""", + shortDesc = """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, + index = 2970, 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'), - ), + 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""", + shortDesc = """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, + index = 2971, 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'), - ), + 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""", + shortDesc = """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, + index = 2972, 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'), - ), + 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""", + shortDesc = """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, + index = 2973, 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'), - ), + 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""", + shortDesc = """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, + index = 2974, 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'), - ), + 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""", + shortDesc = """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, + index = 2975, 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'), - ), + 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""", + shortDesc = """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, + index = 2976, 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'), - ), + 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""", + shortDesc = """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, + index = 2977, 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'), - ), + 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""", + shortDesc = """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, + index = 2978, 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'), - ), + 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""", + shortDesc = """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, + index = 2979, 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'), - ), + 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""", + shortDesc = """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, + index = 2980, 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'), - ), + 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""", + shortDesc = """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, + index = 2981, 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'), - ), + 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""", + shortDesc = """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, + index = 2982, 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'), - ), + 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""", + shortDesc = """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, + index = 2983, 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'), - ), + 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""", + shortDesc = """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, + index = 2984, 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'), - ), + 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""", + shortDesc = """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, + index = 2985, 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'), - ), + 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""", + shortDesc = """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, + index = 2986, 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'), - ), + 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""", + shortDesc = """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, + index = 2987, 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'), - ), + 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""", + shortDesc = """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, + index = 2988, 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'), - ), + 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""", + shortDesc = """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, + index = 2989, 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'), - ), + 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""", + shortDesc = """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, + index = 2990, 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'), - ), + 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""", + shortDesc = """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, + index = 2991, 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'), - ), + 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""", + shortDesc = """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, + index = 2992, 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'), - ), + 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""", + shortDesc = """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, + index = 2993, 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'), - ), + 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""", + shortDesc = """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, + index = 2994, 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'), - ), + 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""", + shortDesc = """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, + index = 2995, 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'), - ), + 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""", + shortDesc = """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, + index = 2996, 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'), - ), + 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""", + shortDesc = """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, + index = 2997, 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'), - ), + 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""", + shortDesc = """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, + index = 2998, 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'), - ), + 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""", + shortDesc = """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, + index = 2999, 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'), - ), + 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""", + shortDesc = """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, + index = 3000, 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'), - ), + 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""", + shortDesc = """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, + index = 3001, 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'), - ), + 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""", + shortDesc = """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, + index = 3002, 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'), - ), + 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""", + shortDesc = """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, + index = 3003, 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'), - ), + 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""", + shortDesc = """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, + index = 3004, 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'), - ), + 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""", + shortDesc = """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, + index = 3005, 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'), - ), + 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""", + shortDesc = """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, + index = 3006, 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'), - ), + 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""", + shortDesc = """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, + index = 3007, 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'), - ), + 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""", + shortDesc = """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, + index = 3008, 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'), - ), + 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""", + shortDesc = """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, + index = 3009, 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'), - ), + 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""", + shortDesc = """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 @@ -62490,21 +42001,14 @@ ) entry( - index = 3011, + index = 3010, 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'), - ), + 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""", + shortDesc = """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 @@ -62512,21 +42016,14 @@ ) entry( - index = 3012, + index = 3011, 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'), - ), + 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""", + shortDesc = """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 @@ -62535,21 +42032,14 @@ ) entry( - index = 3013, + index = 3012, 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'), - ), + 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""", + shortDesc = """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, @@ -62559,21 +42049,14 @@ ) entry( - index = 3014, + index = 3013, 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'), - ), + 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""", + shortDesc = """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, @@ -62583,21 +42066,14 @@ ) entry( - index = 3015, + index = 3014, 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'), - ), + 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""", + shortDesc = """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, @@ -62607,21 +42083,14 @@ ) entry( - index = 3016, + index = 3015, 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'), - ), + 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""", + shortDesc = """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 @@ -62632,21 +42101,14 @@ ) entry( - index = 3017, + index = 3016, 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'), - ), + 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)""", + shortDesc = """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 @@ -62655,21 +42117,14 @@ ) entry( - index = 3018, + index = 3017, 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'), - ), + 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)""", + shortDesc = """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 @@ -62678,21 +42133,14 @@ ) entry( - index = 3019, + index = 3018, 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'), - ), + 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)""", + shortDesc = """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 @@ -62701,21 +42149,14 @@ ) entry( - index = 3020, + index = 3019, 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'), - ), + 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]""", + shortDesc = """Dean, A. M. [118]""", longDesc = -u""" +""" [118] Dean, A.M. Development and application of Detailed Kinetic Mechanisms for Free Radical Systems. Degeneracy not recalculated @@ -62725,21 +42166,14 @@ ) entry( - index = 3021, + index = 3020, 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'), - ), + 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.""", + shortDesc = """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. @@ -62760,21 +42194,14 @@ ) entry( - index = 3022, + index = 3021, 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'), - ), + 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.""", + shortDesc = """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) @@ -62787,21 +42214,14 @@ ) entry( - index = 3023, + index = 3022, 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'), - ), + 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""", + shortDesc = """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 @@ -62809,21 +42229,14 @@ ) entry( - index = 3024, + index = 3023, 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'), - ), + 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""", + shortDesc = """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 @@ -62831,21 +42244,14 @@ ) entry( - index = 3025, + index = 3024, 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'), - ), + 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""", + shortDesc = """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 @@ -62853,21 +42259,14 @@ ) entry( - index = 3026, + index = 3025, 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'), - ), + 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""", + shortDesc = """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 @@ -62875,21 +42274,14 @@ ) entry( - index = 3027, + index = 3026, 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'), - ), + 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""", + shortDesc = """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 @@ -62897,21 +42289,14 @@ ) entry( - index = 3028, + index = 3027, 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'), - ), + 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""", + shortDesc = """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 @@ -62919,21 +42304,14 @@ ) entry( - index = 3029, + index = 3028, 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'), - ), + 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""", + shortDesc = """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 @@ -62941,21 +42319,14 @@ ) entry( - index = 3030, + index = 3029, 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'), - ), + 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""", + shortDesc = """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 @@ -62963,21 +42334,14 @@ ) entry( - index = 3031, + index = 3030, 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'), - ), + 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""", + shortDesc = """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 @@ -62985,21 +42349,14 @@ ) entry( - index = 3032, + index = 3031, 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'), - ), + 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""", + shortDesc = """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 @@ -63007,21 +42364,14 @@ ) entry( - index = 3033, + index = 3032, 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'), - ), + 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""", + shortDesc = """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 @@ -63029,21 +42379,14 @@ ) entry( - index = 3034, + index = 3033, 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'), - ), + 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""", + shortDesc = """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 @@ -63051,21 +42394,14 @@ ) entry( - index = 3035, + index = 3034, 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'), - ), + 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""", + shortDesc = """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 @@ -63073,21 +42409,14 @@ ) entry( - index = 3036, + index = 3035, 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'), - ), + 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""", + shortDesc = """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 @@ -63095,21 +42424,14 @@ ) entry( - index = 3037, + index = 3036, 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'), - ), + 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""", + shortDesc = """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 @@ -63117,81 +42439,53 @@ ) entry( - index = 3038, + index = 3037, 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'), - ), + 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""", + shortDesc = """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, + index = 3038, 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'), - ), + 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""", + shortDesc = """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, + index = 3039, 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'), - ), + 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""", + shortDesc = """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, + index = 3040, 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'), - ), + 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""", + shortDesc = """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 @@ -63199,21 +42493,14 @@ ) entry( - index = 3042, + index = 3041, 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'), - ), + 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""", + shortDesc = """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 @@ -63221,21 +42508,14 @@ ) entry( - index = 3043, + index = 3042, 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'), - ), + 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""", + shortDesc = """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 @@ -63243,41 +42523,27 @@ ) entry( - index = 3044, + index = 3043, 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'), - ), + 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""", + shortDesc = """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, + index = 3044, 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'), - ), + 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""", + shortDesc = """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 @@ -63285,21 +42551,14 @@ ) entry( - index = 3046, + index = 3045, 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'), - ), + 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""", + shortDesc = """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 @@ -63307,21 +42566,14 @@ ) entry( - index = 3047, + index = 3046, 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'), - ), + 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""", + shortDesc = """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 @@ -63329,21 +42581,14 @@ ) entry( - index = 3048, + index = 3047, 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'), - ), + 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""", + shortDesc = """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 @@ -63351,21 +42596,14 @@ ) entry( - index = 3049, + index = 3048, 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'), - ), + 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""", + shortDesc = """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 @@ -63373,21 +42611,14 @@ ) entry( - index = 3050, + index = 3049, 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'), - ), + 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""", + shortDesc = """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 @@ -63395,21 +42626,14 @@ ) entry( - index = 3051, + index = 3050, 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'), - ), + 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""", + shortDesc = """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 @@ -63417,21 +42641,14 @@ ) entry( - index = 3052, + index = 3051, 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'), - ), + 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""", + shortDesc = """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 @@ -63439,21 +42656,14 @@ ) entry( - index = 3053, + index = 3052, 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'), - ), + 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""", + shortDesc = """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 @@ -63461,21 +42671,14 @@ ) entry( - index = 3054, + index = 3053, 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'), - ), + 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""", + shortDesc = """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 @@ -63483,21 +42686,14 @@ ) entry( - index = 3055, + index = 3054, 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'), - ), + 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""", + shortDesc = """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 @@ -63505,21 +42701,14 @@ ) entry( - index = 3056, + index = 3055, 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'), - ), + 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""", + shortDesc = """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 @@ -63527,21 +42716,14 @@ ) entry( - index = 3057, + index = 3056, label = "C2H3S2 + C2H4S2 <=> C2H4S2 + C2H3S2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00145, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (43.0952, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00145,'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""", + shortDesc = """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 @@ -63549,21 +42731,14 @@ ) entry( - index = 3058, + index = 3057, label = "C3H3S-2 + C3H4S-2 <=> C3H4S-2 + C3H3S-2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00118, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (27.6144, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00118,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: C/H2/CtS;C_rad/H/CtS @@ -63571,21 +42746,14 @@ ) entry( - index = 3059, + index = 3058, label = "C4H6S + C4H5S <=> C4H6S + C4H5S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.000354, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (10.0416, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000354,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: C/H/CtCsS;C_rad/CtCsS @@ -63593,61 +42761,40 @@ ) entry( - index = 3060, + index = 3059, label = "C7H7S + C7H8S <=> C7H8S + C7H7S", degeneracy = 2.0, - kinetics = Arrhenius( - A = (0.000424, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (26.3592, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.000424,'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""", + shortDesc = """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/CbS """, ) entry( - index = 3061, + index = 3060, label = "C8H9S + C8H10S <=> C8H10S + C8H9S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.7e-05, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (2.092, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(2.7e-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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: C/H/CbCsS;C_rad/CbCsS """, ) entry( - index = 3062, + index = 3061, label = "CHS + CH2S <=> CH2S + CHS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0548, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (44.7688, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0548,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: CS_pri;CS_pri_rad @@ -63655,21 +42802,14 @@ ) entry( - index = 3063, + index = 3062, label = "C2H4S + C2H3S <=> C2H4S + C2H3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0141, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (40.1664, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0141,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: CS/H/NonDeC;CS_rad/Cs @@ -63677,21 +42817,14 @@ ) entry( - index = 3064, + index = 3063, label = "CHS2 + CH2S2 <=> CH2S2 + CHS2", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00677, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (38.9112, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00677,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: CS/H/NonDeS;CS_rad/S @@ -63699,21 +42832,14 @@ ) entry( - index = 3065, + index = 3064, label = "C3H3S-3 + C3H4S-3 <=> C3H4S-3 + C3H3S-3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.00797, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (53.9736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.00797,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: CS/H/Cd;CS_rad/Cd @@ -63721,21 +42847,14 @@ ) entry( - index = 3066, + index = 3065, label = "C3H2S + C3HS <=> C3H2S + C3HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (0.0268, 'cm^3/(mol*s)'), - n = 4.34, - Ea = (66.1072, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(0.0268,'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""", + shortDesc = """Group additivity method for C--H--C abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: CS/H/Ct;CS_rad/Ct @@ -63743,21 +42862,14 @@ ) entry( - index = 3067, + index = 3066, label = "SH + H2S_r <=> H2S_r + SH", degeneracy = 1.0, - kinetics = Arrhenius( - A = (301, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (18.4096, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(301,'cm^3/(mol*s)'), n=3.15, Ea=(18.4096,'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""", + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: S_pri;S_pri_rad @@ -63765,21 +42877,14 @@ ) entry( - index = 3068, + index = 3067, label = "CH3SH_r1 + CH3S <=> CH3SH_r1 + CH3S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (668, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (7.5312, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(668,'cm^3/(mol*s)'), n=3.15, Ea=(7.5312,'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""", + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: S/H/NonDeC;S_rad/NonDeC @@ -63787,21 +42892,14 @@ ) entry( - index = 3069, + index = 3068, label = "C2H4S-4 + C2H3S-4 <=> C2H4S-4 + C2H3S-4", degeneracy = 1.0, - kinetics = Arrhenius( - A = (789, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (7.9496, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(789,'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""", + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: S/H/Cd;S_rad/Cd @@ -63809,21 +42907,14 @@ ) entry( - index = 3070, + index = 3069, label = "C2HS + C2H2S <=> C2H2S + C2HS", degeneracy = 1.0, - kinetics = Arrhenius( - A = (4210, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(4210,'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""", + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: S/H/Ct;S_rad/Ct @@ -63831,180 +42922,122 @@ ) entry( - index = 3071, + index = 3070, label = "C6H6S + C6H5S <=> C6H6S + C6H5S", degeneracy = 1.0, - kinetics = Arrhenius( - A = (189, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (12.1336, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(189,'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""", + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Converted to training reaction from rate rule: S/H/Cb;S_rad/Cb """, ) entry( - index = 3072, + index = 3071, label = "HSS_r3 + HSSH_r12 <=> HSSH_r12 + HSS_r3", degeneracy = 1.0, - kinetics = Arrhenius( - A = (113, 'cm^3/(mol*s)'), - n = 3.15, - Ea = (1.6736, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (1500, 'K'), - ), + kinetics = Arrhenius(A=(113,'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""", + shortDesc = """Group additivity method for S--H--S abstractions, Aaron Vandeputte""", longDesc = -u""" +""" Degeneracy not recalculated Converted to training reaction from rate rule: S/H/NonDeS;S_rad/NonDeS """, ) - + entry( - index = 3073, + index = 3072, label = "NO3 + C3H4 <=> C3H3-2_p + HNO3_p", degeneracy = 6.0, - kinetics = Arrhenius( - A = (4.86, 'm^3/(mol*s)'), - n = 1.87, - Ea = (32393.57, 'J/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(4.86,'m^3/(mol*s)'), n=1.87, Ea=(32393.6,'J/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -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, + index = 3073, label = "HNO2 + H <=> H2_p + NO2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.4e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (4.16, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(2.4e+08,'cm^3/(mol*s)'), n=1.5, Ea=(4.16,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;H_rad """, ) entry( - index = 3075, + index = 3074, label = "HNO2 + O_rad <=> OH_p23 + NO2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.7e+08, 'cm^3/(mol*s)'), - n = 1.5, - Ea = (2.36, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.7e+08,'cm^3/(mol*s)'), n=1.5, Ea=(2.36,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_atom_triplet """, ) - + entry( - index = 3076, + index = 3075, label = "HNO2 + OH <=> H2O_p + NO2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e+06, 'cm^3/(mol*s)'), - n = 2, - Ea = (-0.79, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(1.2e+06,'cm^3/(mol*s)'), n=2, Ea=(-0.79,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;O_pri_rad """, ) - + entry( - index = 3077, + index = 3076, label = "HNO2 + CH3_r3 <=> CH4b + NO2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (810000, 'cm^3/(mol*s)'), - n = 1.87, - Ea = (4.84, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(810000,'cm^3/(mol*s)'), n=1.87, Ea=(4.84,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2000,'K')), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;C_methyl """, ) - + entry( - index = 3078, + index = 3077, label = "HNO2 + NH2_r3 <=> NH3_p23 + NO2_p", degeneracy = 1.0, - kinetics = Arrhenius( - A = (920000, 'cm^3/(mol*s)'), - n = 1.94, - Ea = (0.87, 'kcal/mol'), - T0 = (1, 'K'), - Tmin = (300, 'K'), - Tmax = (2000, 'K'), - ), + kinetics = Arrhenius(A=(920000,'cm^3/(mol*s)'), n=1.94, Ea=(0.87,'kcal/mol'), T0=(1,'K'), Tmin=(300,'K'), 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""", + shortDesc = """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 = -u""" +""" Converted to training reaction manually from rate rule: N5dc/H/NonDeOO;NH2_rad """, ) entry( - index = 3079, + index = 3078, label = "N2H3_r12 + NH2_r3 <=> H2NN(T)_p1 + 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'), - comment = 'Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol'), + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.65,'cm^3/(mol*s)'), n=3.41, Ea=(-4,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.13644, dn = +|- 0.0159552, dEa = +|- 0.120945 kJ/mol"""), rank = 3, - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" Calculated by alongd (xq1453 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ @@ -64013,16 +43046,14 @@ ) entry( - index = 3080, + index = 3079, label = "H2NN(T)_r3 + NH3_r <=> 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'), - comment = 'Fitted to 51 data points; dA = *|/ 1.04766, dn = +|- 0.00580835, dEa = +|- 0.044029 kJ/mol'), + degeneracy = 3.0, + kinetics = Arrhenius(A=(7.14,'cm^3/(mol*s)'), n=3.59, Ea=(81.1,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.04766, dn = +|- 0.00580835, dEa = +|- 0.044029 kJ/mol"""), rank = 3, - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" Calculated by alongd (xq1453 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ @@ -64031,16 +43062,14 @@ ) entry( - index = 3081, + index = 3080, label = "N2H3_r3 + NH2_r12 <=> N2H4_p23 + NH_p1", - degeneracy = 2, - kinetics = Arrhenius(A=(2.31e-01, 'cm^3/(mol*s)'), n=3.93, Ea=(70.1, 'kJ/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol'), + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.231,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.2035, dn = +|- 0.0225658, dEa = +|- 0.225133 kJ/mol"""), rank = 3, - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" Calculated by alongd (xq1330 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ @@ -64049,16 +43078,14 @@ ) entry( - index = 3082, + index = 3081, label = "N2H4_r12 + NH_r3 <=> N2H3_p1 + NH2_p23", - degeneracy = 4, - kinetics = Arrhenius(A=(2.98e+01, 'cm^3/(mol*s)'), n=3.61, Ea=(24.3, 'kJ/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.21122, dn = +|- 0.0233453, dEa = +|- 0.232911 kJ/mol'), + degeneracy = 4.0, + kinetics = Arrhenius(A=(29.8,'cm^3/(mol*s)'), n=3.61, Ea=(24.3,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.21122, dn = +|- 0.0233453, dEa = +|- 0.232911 kJ/mol"""), rank = 3, - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" Calculated by alongd (xq1330 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ @@ -64067,16 +43094,14 @@ ) entry( - index = 3083, + index = 3082, label = "NH2_r12 + N2H2(T)_r3 = NH_p1 + N2H3_p23", - degeneracy = 2, - kinetics = Arrhenius(A=(4.22e-01, 'cm^3/(mol*s)'), n=3.93, Ea=(70.1, 'kJ/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol'), + degeneracy = 2.0, + kinetics = Arrhenius(A=(0.422,'cm^3/(mol*s)'), n=3.93, Ea=(70.1,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.35051, dn = +|- 0.0366059, dEa = +|- 0.365208 kJ/mol"""), rank = 3, - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" Calculated by alongd (xq1485 f) opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ @@ -64085,16 +43110,14 @@ ) entry( - index = 3084, + index = 3083, label = "NH_r3 + N2H3_r12b <=> NH2_p23 + N2H2(T)_p1", - degeneracy = 4, - kinetics = Arrhenius(A=(3.53e-01, 'cm^3/(mol*s)'), n=3.81, Ea=(40.0, 'kJ/mol'), - T0=(1, 'K'), Tmin=(500, 'K'), Tmax=(3000, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.40215, dn = +|- 0.0411776, dEa = +|- 0.410819 kJ/mol'), + degeneracy = 4.0, + kinetics = Arrhenius(A=(0.353,'cm^3/(mol*s)'), n=3.81, Ea=(40,'kJ/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(3000,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.40215, dn = +|- 0.0411776, dEa = +|- 0.410819 kJ/mol"""), rank = 3, - shortDesc = u"""CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", - longDesc = -u""" + shortDesc = """CCSD(T)-F12a/aug-cc-pVTZ//wB97x-D3/6-311++G(3df,3pd)""", + longDesc = +""" Calculated by alongd (xq1485 r) opt, freq: wB97x-D3/6-311++G(3df,3pd) sp: CCSD(T)-F12a/aug-cc-pVTZ @@ -64103,403 +43126,306 @@ ) entry( - index = 3085, + index = 3084, label = "DMS + H <=> DMSrad + H2", - degeneracy = 6, - kinetics = Arrhenius(A=(1.53e+03, 'cm^3/(mol*s)'), n=2.79, Ea=(16.8, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + degeneracy = 6.0, + kinetics = Arrhenius(A=(1530,'cm^3/(mol*s)'), n=2.79, Ea=(16.8,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3086, + index = 3085, label = "DMS + CH3_r3 <=> DMSrad + CH4", - degeneracy = 6, - kinetics = Arrhenius(A=(1.16e-04, 'cm^3/(mol*s)'), n=4.96, Ea=(19.9, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K')), + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.000116,'cm^3/(mol*s)'), n=4.96, Ea=(19.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3088, + index = 3086, label = "DMSO + H <=> DMSOrad + H2", - degeneracy = 6, - kinetics = Arrhenius(A=(4.97e+02, 'cm^3/(mol*s)'), n=2.95, Ea=(28.4, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.46606, dn = +|- 0.0488369, dEa = +|- 0.308498 kJ/mol'), + degeneracy = 6.0, + kinetics = Arrhenius(A=(497,'cm^3/(mol*s)'), n=2.95, Ea=(28.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.46606, dn = +|- 0.0488369, dEa = +|- 0.308498 kJ/mol"""), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3089, + index = 3087, label = "DMSO + OH <=> DMSOrad + H2O", - degeneracy = 6, - kinetics = Arrhenius(A=(1.3, 'cm^3/(mol*s)'), n=3.18, Ea=(-17.6, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.27444, dn = +|- 0.030956, dEa = +|- 0.195546 kJ/mol'), + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.3,'cm^3/(mol*s)'), n=3.18, Ea=(-17.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.27444, dn = +|- 0.030956, dEa = +|- 0.195546 kJ/mol"""), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3090, + index = 3088, label = "DMSO + CH3_r3 <=> DMSOrad + CH4", - degeneracy = 6, - kinetics = Arrhenius(A=(1.25e-06, 'cm^3/(mol*s)'), n=5.04, Ea=(23.6, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.30379, dn = +|- 0.0338626, dEa = +|- 0.213907 kJ/mol'), + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.25e-06,'cm^3/(mol*s)'), n=5.04, Ea=(23.6,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.30379, dn = +|- 0.0338626, dEa = +|- 0.213907 kJ/mol"""), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3091, + index = 3089, label = "DMSO2 + H <=> DMSO2rad + H2", - degeneracy = 6, - kinetics = Arrhenius(A=(6.08e+02, 'cm^3/(mol*s)'), n=2.96, Ea=(39.3, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.439, dn = +|- 0.0464588, dEa = +|- 0.293476 kJ/mol'), + degeneracy = 6.0, + kinetics = Arrhenius(A=(608,'cm^3/(mol*s)'), n=2.96, Ea=(39.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.439, dn = +|- 0.0464588, dEa = +|- 0.293476 kJ/mol"""), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3092, + index = 3090, label = "DMSO2 + OH <=> DMSO2rad + H2O", - degeneracy = 6, - kinetics = Arrhenius(A=(2.47e-01, 'cm^3/(mol*s)'), n=3.68, Ea=(4.5, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.18724, dn = +|- 0.0219085, dEa = +|- 0.138394 kJ/mol'), + degeneracy = 6.0, + kinetics = Arrhenius(A=(0.247,'cm^3/(mol*s)'), n=3.68, Ea=(4.5,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.18724, dn = +|- 0.0219085, dEa = +|- 0.138394 kJ/mol"""), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) entry( - index = 3093, + index = 3091, label = "DMSO2 + CH3_r3 <=> DMSO2rad + CH4", - degeneracy = 6, - kinetics = Arrhenius(A=(1.13e-06, 'cm^3/(mol*s)'), n=5.14, Ea=(29.7, 'kJ/mol'), - T0=(1, 'K'), Tmin=(250, 'K'), Tmax=(2500, 'K'), - comment = 'Fitted to 51 data points; dA = *|/ 1.28286, dn = +|- 0.0317971, dEa = +|- 0.20086 kJ/mol'), + degeneracy = 6.0, + kinetics = Arrhenius(A=(1.13e-06,'cm^3/(mol*s)'), n=5.14, Ea=(29.7,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K'), comment="""Fitted to 51 data points; dA = *|/ 1.28286, dn = +|- 0.0317971, dEa = +|- 0.20086 kJ/mol"""), rank = 3, - shortDesc = u"""CBS-QB3""", - longDesc = -u""" + shortDesc = """CBS-QB3""", + longDesc = +""" Calculated by Ryan Gillis at CBS-QB3 - Sept 2019 """, ) -entry( - index = 3094, - label = "I_r3 + CH4b <=> HI_p23 + CH3_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.1e-17, 'cm^3/(molecule*s)'), - n = 2.53, - Ea = (135.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -HI + CH3 = I + CH4 -Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/cc-pVTZ level of theory -K.Meciarova et al., Chem. Phys. Lett., 517,149-154, 2011 -https://doi.org/10.1016/j.cplett.2011.10.029 -""", -) - -entry( - index= 3095, - label = "HI_r12 + CH3_r3 <=> CH4p + I_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.7e-19, 'cm^3/(molecule*s)'), - n = 2.38, - Ea = (-5.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -HI + CH3 = I + CH4 -Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/ cc-pVTZ level of theory -K.Meciarova et al., Chem. Phys. Lett., 517,149-154, 2011 -https://doi.org/10.1016/j.cplett.2011.10.029 -""", -) - -entry( - index = 3096, - label = "I_r3 + H2 <=> HI_p23 + H_p", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4e-16, 'cm^3/(molecule*s)'), - n = 1.93, - Ea = (128.2, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -I + H2 => HI + H -Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory -S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, -https://DOI: 10.1021/jp104163t -""", -) - -entry( - index = 3097, - label = "HI_r12 + H <=> H2_p + I_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.6e-16, 'cm^3/(molecule*s)'), - n = 1.68, - Ea = (-2.3, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -HI + H => I + H2 -Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory -S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, -https://DOI: 10.1021/jp104163t -""", -) - -entry( - index = 3098, - label = "I_r3 + H2O <=> HI_p23 + OH_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (5.2e-17, 'cm^3/(molecule*s)'), - n = 2.26, - Ea = (181.2, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -I + H2O => HI + OH -Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory -S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, -https://DOI: 10.1021/jp104163t -""", -) - -entry( - index = 3099, - label = "HI_r12 + OH <=> H2O_p + I_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (1.2e-17, 'cm^3/(molecule*s)'), - n = 2.09, - Ea = (-7.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -HI + OH => I + H2O -Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory -S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, -https://DOI: 10.1021/jp104163t -""", -) - -entry( - index = 4000, - label = "I_r3 + HO <=> HI_p23 + O_rad_p", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (4.7e-16, 'cm^3/(molecule*s)'), - n = 1.7, - Ea = (124.4, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -I + OH => HI + O -Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory -S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, -https://DOI: 10.1021/jp104163t -""", -) - -entry( - index = 4001, - label = "HI_r12 + O_rad <=> OH_p23 + I_p1", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (9.6e-16, 'cm^3/(molecule*s)'), - n = 1.5, - Ea = (4.9, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -HI + O => I + OH -Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory -S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, -https://DOI: 10.1021/jp104163t -""", -) - -entry( - index = 4002, - label = "I_r3 + H2O2 <=> HI_p23 + HO2", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (3.57e-24, 'cm^3/(molecule*s)'), - n = 3.59, - Ea = (73.83, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (250, 'K'), - Tmax = (2500, 'K'), - ), - rank = 3, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -I + H2O2 <=> HI + HO2 -Arrhenius parameters calculated at the CCSD(T)/CBS(T,Q)//B3LYP/aug-cc-pVTZ level of theory + CVT/SCT -C.Fortin et al., J. Phys. Chem. A, 122, 1053-1063, 2018 -""", -) - -entry( - index = 4003, - label = "I_r3 + C3H6 <=> HI_p23 + vC3H5", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.96e-11, 'cm^3/(molecule*s)'), - n = 0, - Ea = (75.5, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (481, 'K'), - Tmax = (573, 'K'), - ), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -I + C3H6 <=> HI + C3H5 -D. M. Golden, A. S. Rodgers and S. W. Benson, J. Am. Chem. Soc., 1966, 88, 3196-3198 -Experiment -Excitation technique: Thermal -Analytical technique: Vis-UV absorption -""", -) - -entry( - index= 4004, - label = "I_r3 + C2H6 <=> HI_p23 + C2H5b", - degeneracy = 1.0, - kinetics = Arrhenius( - A = (2.21e-10, 'cm^3/(molecule*s)'), - n = 0, - Ea = (111, 'kJ/mol'), - T0 = (1, 'K'), - Tmin = (503, 'K'), - Tmax = (618, 'K'), - ), - rank = 1, - shortDesc = u"""Training reaction from kinetics library: Iodine-H_abstraction""", - longDesc = -u""" -I + C2H6 <=> HI + C2H5 -Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 63, 2201-2216, 1967 -Experiment -Bath gas: C2H6 -Excitation technique: Thermal -Analytical technique: Gas chromatography -""", -) - -entry( - index = 4005, - label = "HI_r12 + C6H5-2 <=> I_p1 + C6H6_p23", - degeneracy = 1, - kinetics = Arrhenius( - A = (5.0E-12, 'cm^3/(molecule*s)'), - n = 0, - Ea = (0, 'kJ/mol'), - T0 = (1, 'K'), - ), - rank=10, - reference = Article( - authors = [" A. Comandini, T. Malewicki and K. Brezinsky"], - title = u'Chemistry of Polycyclic Aromatic Hydrocarbons Formation from Phenyl Radical Pyrolysis and Reaction of Phenyl and Acetylene', - journal = " J. Phys. Chem. A", - volume = "116", - pages = """2409-2434""", - year = "2012", - url = "https://pubs.acs.org/doi/abs/10.1021/jp207461a""", - ), - referenceType = "An estimated temperature-independent rate constant for the reaction between C6H5 and HI", - shortDesc = u"""""", - longDesc = -u""" -An estimated temperature-independent rate constant for the reaction between C6H5 and HI -""", -) +entry( + index = 3092, + label = "I_r3 + CH4b <=> HI_p23 + CH3_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e-17,'cm^3/(molecule*s)'), n=2.53, Ea=(135.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + CH3 = I + CH4 +Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/cc-pVTZ level of theory +K.Meciarova et al., Chem. Phys. Lett., 517,149-154, 2011 +https://doi.org/10.1016/j.cplett.2011.10.029 +""", +) + +entry( + index = 3093, + label = "HI_r12 + CH3_r3 <=> CH4p + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e-19,'cm^3/(molecule*s)'), n=2.38, Ea=(-5.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + CH3 = I + CH4 +Arrhenius parameters calculated at the CCSD(T)/ANO-RCC-L(I)//MP2/ cc-pVTZ level of theory +K.Meciarova et al., Chem. Phys. Lett., 517,149-154, 2011 +https://doi.org/10.1016/j.cplett.2011.10.029 +""", +) + +entry( + index = 3094, + label = "I_r3 + H2 <=> HI_p23 + H_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e-16,'cm^3/(molecule*s)'), n=1.93, Ea=(128.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + H2 => HI + H +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3095, + label = "HI_r12 + H <=> H2_p + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.6e-16,'cm^3/(molecule*s)'), n=1.68, Ea=(-2.3,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + H => I + H2 +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3096, + label = "I_r3 + H2O <=> HI_p23 + OH_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.2e-17,'cm^3/(molecule*s)'), n=2.26, Ea=(181.2,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + H2O => HI + OH +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3097, + label = "HI_r12 + OH <=> H2O_p + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e-17,'cm^3/(molecule*s)'), n=2.09, Ea=(-7.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + OH => I + H2O +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3098, + label = "I_r3 + HO <=> HI_p23 + O_rad_p", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.7e-16,'cm^3/(molecule*s)'), n=1.7, Ea=(124.4,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + OH => HI + O +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3099, + label = "HI_r12 + O_rad <=> OH_p23 + I_p1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.6e-16,'cm^3/(molecule*s)'), n=1.5, Ea=(4.9,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +HI + O => I + OH +Arrhenius parameters calculated at the CCSD(T)/cc-pVQZ//MP2/cc-pVTZ level of theory +S.Canneaux, B.Xerri, F.Louis and L.Cantrel, J. Phys. Chem. A, 114, 9270–9288, 2010, +https://DOI: 10.1021/jp104163t +""", +) + +entry( + index = 3100, + label = "I_r3 + H2O2 <=> HI_p23 + HO2", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.57e-24,'cm^3/(molecule*s)'), n=3.59, Ea=(73.83,'kJ/mol'), T0=(1,'K'), Tmin=(250,'K'), Tmax=(2500,'K')), + rank = 3, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + H2O2 <=> HI + HO2 +Arrhenius parameters calculated at the CCSD(T)/CBS(T,Q)//B3LYP/aug-cc-pVTZ level of theory + CVT/SCT +C.Fortin et al., J. Phys. Chem. A, 122, 1053-1063, 2018 +""", +) + +entry( + index = 3101, + label = "I_r3 + C3H6 <=> HI_p23 + vC3H5", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.96e-11,'cm^3/(molecule*s)'), n=0, Ea=(75.5,'kJ/mol'), T0=(1,'K'), Tmin=(481,'K'), Tmax=(573,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + C3H6 <=> HI + C3H5 +D. M. Golden, A. S. Rodgers and S. W. Benson, J. Am. Chem. Soc., 1966, 88, 3196-3198 +Experiment +Excitation technique: Thermal +Analytical technique: Vis-UV absorption +""", +) + +entry( + index = 3102, + label = "I_r3 + C2H6 <=> HI_p23 + C2H5b", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.21e-10,'cm^3/(molecule*s)'), n=0, Ea=(111,'kJ/mol'), T0=(1,'K'), Tmin=(503,'K'), Tmax=(618,'K')), + rank = 1, + shortDesc = """Training reaction from kinetics library: Iodine-H_abstraction""", + longDesc = +""" +I + C2H6 <=> HI + C2H5 +Knox, J.H.; Musgrave, R.G., Trans. Faraday Soc., 63, 2201-2216, 1967 +Experiment +Bath gas: C2H6 +Excitation technique: Thermal +Analytical technique: Gas chromatography +""", +) + +entry( + index = 3103, + label = "HI_r12 + C6H5-2 <=> I_p1 + C6H6_p23", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5e-12,'cm^3/(molecule*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K')), + reference = Article( + authors = [b' A. Comandini, T. Malewicki and K. Brezinsky'], + title = b'Chemistry of Polycyclic Aromatic Hydrocarbons Formation from Phenyl Radical Pyrolysis and Reaction of Phenyl and Acetylene', + journal = b' J. Phys. Chem. A', + volume = b'116', + pages = b'2409-2434', + year = b'2012', + url = b'https://pubs.acs.org/doi/abs/10.1021/jp207461a', + ), + referenceType = "An estimated temperature-independent rate constant for the reaction between C6H5 and HI", + rank = 10, + longDesc = +""" +An estimated temperature-independent rate constant for the reaction between C6H5 and HI +""", +)