diff --git a/input/kinetics/families/Diels_alder_addition/groups.py b/input/kinetics/families/Diels_alder_addition/groups.py index cc04d24aab..7057e97687 100644 --- a/input/kinetics/families/Diels_alder_addition/groups.py +++ b/input/kinetics/families/Diels_alder_addition/groups.py @@ -1706,3 +1706,31 @@ """, ) + +forbidden( + label= 'benzyl_isomer1', + group= +""" +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {7,S} +3 C 0 {2,S} {4,D} +4 C 0 {3,D} {5,S} +5 C 1 {4,S} {6,S} +6 C 0 {5,S} {7,D} +7 C 0 {2,S} {6,D} +""" + ) + +forbidden( + label= 'benzyl_isomer2', + group= +""" +1 C 0 {2,D} +2 C 0 {1,D} {3,S} {7,S} +3 C 1 {2,S} {4,S} +4 C 0 {3,S} {5,D} +5 C 0 {4,D} {6,S} +6 C 0 {5,S} {7,D} +7 C 0 {2,S} {6,D} +""" + ) \ No newline at end of file diff --git a/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt b/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt index e69de29bb2..a9fac39494 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt +++ b/input/kinetics/families/H_shift_cyclopentadiene/training/dictionary.txt @@ -0,0 +1,114 @@ +C9H8-2 +1 *2 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {5,S} +3 *5 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 *6 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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C7H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *5 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *3 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {4,S} {5,S} {8,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {4,D} {6,S} +4 *1 C u0 p0 c0 {2,S} {3,D} {12,S} +5 *3 C u0 p0 c0 {2,S} {6,D} {13,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 *6 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 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C9H8 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,D} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 *4 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 *3 C u0 p0 c0 {3,D} {5,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 *6 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C7H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *4 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *3 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {8,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *3 C u0 p0 c0 {1,S} {6,D} {12,S} +5 *5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *4 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *6 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py b/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py index b1de4ba78f..014ca8e09c 100644 --- a/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py +++ b/input/kinetics/families/H_shift_cyclopentadiene/training/reactions.py @@ -7,3 +7,46 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C7H9 <=> C7H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(4.39e+07, 's^-1'), n=1.58, Ea=(21.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addB <=> product21 +""", +) + +entry( + index = 2, + label = "C7H9-3 <=> C7H9-4", + degeneracy = 1, + kinetics = Arrhenius(A=(5.06e+07, 's^-1'), n=1.74, Ea=(24.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product21 <=> product22 +""", +) + + + +entry( + index = 3, + label = "C9H8 <=> C9H8-2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+09, 's^-1'), n=0.96, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt22 <=> INDENE +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt index e69de29bb2..c5f62ff34f 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/dictionary.txt @@ -0,0 +1,500 @@ +C6H9-3 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *5 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 *3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {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 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C6H9-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {4,D} {11,S} +4 *3 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *1 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,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} + +C6H9-4 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 *4 C u0 p0 c0 {2,S} {4,D} {15,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 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} + +C5H5-2 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,D} {8,S} +3 *1 C u0 p0 c0 {2,D} {4,S} {9,S} +4 *3 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u1 p0 c0 {1,S} {4,D} +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} + +C7H11 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *4 C u0 p0 c0 {1,S} {6,D} {7,S} +5 *3 C u0 p0 c0 {3,D} {13,S} {14,S} +6 C u0 p0 c0 {4,D} {15,S} {16,S} +7 *1 C u1 p0 c0 {4,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {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} +18 H u0 p0 c0 {7,S} + +C5H5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,S} {5,T} +4 *1 C u1 p0 c0 {2,D} {9,S} +5 *3 C u0 p0 c0 {3,T} {10,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} +10 H u0 p0 c0 {5,S} + +C5H7 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *4 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *3 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H7-3 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,T} +5 *1 C u1 p0 c0 {3,D} {12,S} +6 *3 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C6H7-2 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {2,S} {4,D} {5,S} +4 *4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 *3 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C6H7-5 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *1 C u1 p0 c0 {1,S} {3,D} +5 *2 C u0 p0 c0 {2,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {13,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 {6,S} + +C6H7-4 +multiplicity 2 +1 *5 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 *4 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *1 C u0 p0 c0 {3,D} {5,S} {12,S} +5 *3 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C6H7-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +4 *3 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +C7H11-4 +multiplicity 2 +1 *3 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +2 *5 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +7 *4 C u0 p0 c0 {2,S} {6,D} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C7H11-5 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {5,D} +5 *3 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C7H11-6 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H9-5 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 *4 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {2,S} {4,D} {6,S} +4 *3 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {6,S} {9,S} +3 *3 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +5 *2 C u1 p0 c0 {2,S} {3,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +4 *4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 *6 C u0 p0 c0 {4,D} {7,S} {14,S} +6 *5 C u0 p0 c0 {3,S} {7,D} {15,S} +7 *7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H11-2 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 *5 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 *4 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *4 C u0 p0 c0 {1,S} {7,D} {16,S} +6 *3 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *1 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C5H7-2 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *3 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 *4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C7H9-6 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {7,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H9 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {4,D} {5,S} +3 *2 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *1 C u1 p0 c0 {2,S} {12,S} {13,S} +6 *3 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {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} + +C7H9 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {14,S} +7 *3 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *4 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *1 C u1 p0 c0 {2,S} {3,D} +5 *2 C u0 p0 c0 {1,S} {6,T} +6 *3 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C7H9-4 +multiplicity 2 +1 *6 C u0 p0 c0 {3,S} {5,D} {10,S} +2 *5 C u0 p0 c0 {3,D} {4,S} {11,S} +3 *7 C u0 p0 c0 {1,S} {2,D} {12,S} +4 *2 C u0 p0 c0 {2,S} {6,D} {8,S} +5 *4 C u0 p0 c0 {1,D} {7,S} {9,S} +6 *3 C u0 p0 c0 {4,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,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 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py index 08669817e6..3db224c512 100644 --- a/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Endocyclic/training/reactions.py @@ -7,3 +7,189 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C7H9 <=> C7H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=0.51, Ea=(30.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addD <=> product8 +""", +) + +entry( + index = 2, + label = "C7H9-3 <=> C7H9-4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=1.1, Ea=(37, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product4 <=> product16 +""", +) + +entry( + index = 3, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.39e+11, 's^-1'), n=0.26, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product22 <=> product25 +""", +) + + + +entry( + index = 4, + label = "C6H9 <=> C6H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+09, 's^-1'), n=0.63, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_1 <=> prod_2 +""", +) + +entry( + index = 5, + label = "C7H11 <=> C7H11-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+11, 's^-1'), n=0.2, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_6 <=> prod_4 +""", +) + +entry( + index = 6, + label = "C6H9-3 <=> C6H9-4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.53e+07, 's^-1'), n=1.05, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_7 <=> prod_8 +""", +) + +entry( + index = 7, + label = "C7H11-3 <=> C7H11-4", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+10, 's^-1'), n=0.2, Ea=(9.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_10 <=> prod_11 +""", +) + +entry( + index = 8, + label = "C6H9-5 <=> C6H9-6", + degeneracy = 1, + kinetics = Arrhenius(A=(9.47e+07, 's^-1'), n=0.85, Ea=(10.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_19 <=> prod_2 +""", +) + +entry( + index = 9, + label = "C7H11-5 <=> C7H11-6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+11, 's^-1'), n=0.27, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_20 <=> prod_4 +""", +) + +entry( + index = 10, + label = "C5H7 <=> C5H7-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e+09, 's^-1'), n=0.62, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_21 <=> prod_22 +""", +) + +entry( + index = 11, + label = "C5H5 <=> C5H5-2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.88e+10, 's^-1'), n=0.31, Ea=(12.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_23 <=> prod_24 +""", +) + +entry( + index = 12, + label = "C6H7 <=> C6H7-2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.05e+11, 's^-1'), n=0.12, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_25 <=> prod_26 +""", +) + +entry( + index = 13, + label = "C6H7-3 <=> C6H7-4", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+11, 's^-1'), n=0.1, Ea=(11.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_27 <=> prod_28 +""", +) + +entry( + index = 14, + label = "C6H7-5 <=> C6H7-6", + degeneracy = 1, + kinetics = Arrhenius(A=(3.47e+11, 's^-1'), n=0.15, Ea=(14, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_29 <=> prod_30 +""", +) + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt index e69de29bb2..2d5dcf0e8b 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/dictionary.txt @@ -0,0 +1,264 @@ +C10H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *2 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 *3 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,D} {4,S} +2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +3 *3 C u0 p0 c0 {1,D} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 *6 C u0 p0 c0 {2,D} {9,S} {14,S} +9 *4 C u0 p0 c0 {8,S} {10,D} {18,S} +10 *1 C u1 p0 c0 {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H9 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *5 C u0 p0 c0 {1,S} {8,D} {11,S} +3 *3 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {7,D} {13,S} +5 *1 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {17,S} +8 *6 C u0 p0 c0 {2,D} {9,S} {15,S} +9 *4 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {18,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} + +C7H9 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-4 +multiplicity 2 +1 *4 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 *3 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 *4 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H11-3 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +5 *3 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *3 C u1 p0 c0 {1,S} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 *7 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {20,S} +10 *6 C u0 p0 c0 {6,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *3 C u1 p0 c0 {1,S} {7,S} {8,S} +5 *6 C u0 p0 c0 {2,S} {6,D} {16,S} +6 *4 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *5 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *3 C u1 p0 c0 {1,S} {8,S} {17,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *8 C u0 p0 c0 {2,S} {9,D} {16,S} +7 *4 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 *7 C u0 p0 c0 {6,D} {10,S} {20,S} +10 *6 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-6 +multiplicity 2 +1 *5 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 *3 C u0 p0 c0 {3,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *6 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {5,D} {7,S} {19,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {15,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py index 0a3be804db..602148b289 100644 --- a/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py +++ b/input/kinetics/families/Intra_R_Add_Exocyclic/training/reactions.py @@ -7,3 +7,87 @@ Put kinetic parameters for reactions to use as a training set for fitting group additivity values in this file. """ + + +entry( + index = 1, + label = "C7H9 <=> C7H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.32e+10, 's^-1'), n=0.35, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product38 <=> product39 +""", +) + +entry( + index = 2, + label = "C7H9-3 <=> C7H9-4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.95e+12, 's^-1'), n=0.12, Ea=(3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product39 <=> product37 +""", +) + + + +entry( + index = 3, + label = "C10H11 <=> C10H11-2", + degeneracy = 1, + kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt18 <=> pdt19 +""", +) + +entry( + index = 4, + label = "C10H11-3 <=> C10H11-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt14 <=> pdt23 +""", +) + +entry( + index = 5, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1, + kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt55 <=> pdt58 +""", +) + + + +entry( + index = 6, + label = "C10H9 <=> C10H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: prod2 <=> prod5 +""", +) + diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt index 37ecbe11e5..265ba3db7e 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt +++ b/input/kinetics/families/R_Addition_MultipleBond/training/dictionary.txt @@ -1,3 +1,251 @@ +C2H3O3 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *3 O u0 p2 c0 {1,S} {4,S} +4 O u0 p2 c0 {3,S} {8,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +C6H9-3 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {6,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *1 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C6H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {6,D} +5 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 *3 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 {6,S} + +methylpentenyl +multiplicity 2 +1 C u0 p0 c0 {4,D} {7,S} {8,S} +2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C6H9-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {12,S} {13,S} +5 C u0 p0 c0 {6,D} {14,S} {15,S} +6 *2 C u1 p0 c0 {2,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,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} + +C6H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {5,S} {6,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} {6,D} +5 *2 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 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} + +C6H6-4 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *1 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *2 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {1,D} {11,S} {12,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 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C6H6-5 +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 *1 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {1,D} {11,S} {12,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 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +CH3 +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} + +C6H6-2 +1 *1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *2 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u0 p0 c0 {2,D} {6,S} {10,S} +5 C u0 p0 c0 {3,S} {6,D} {11,S} +6 C u0 p0 c0 {4,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C6H6-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 *2 C u0 p0 c0 {1,D} {11,S} {12,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 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C9H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,D} {5,S} {14,S} +8 *2 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,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 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +C7H10 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {3,S} {6,D} +5 C u0 p0 c0 {2,S} {6,S} {7,D} +6 *1 C u0 p0 c0 {4,D} {5,S} {15,S} +7 C u0 p0 c0 {5,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +C7H11 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,D} {17,S} {18,S} +6 *2 C u1 p0 c0 {4,S} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} + +C7H13 +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {15,S} +3 *2 C u1 p0 c0 {7,S} {10,S} {11,S} +4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +7 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {20,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 {2,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} + C4H9 multiplicity 2 1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} @@ -14,35 +262,328 @@ multiplicity 2 12 H u0 p0 c0 {3,S} 13 H u0 p0 c0 {3,S} -C2H3O3 +H multiplicity 2 -1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *2 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *3 O u0 p2 c0 {1,S} {4,S} -4 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 H u0 p0 c0 {4,S} +1 *3 H u1 p0 c0 -C2H2O -1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} -2 *1 C u0 p0 c0 {1,D} {3,D} -3 O u0 p2 c0 {2,D} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} +C10H11-9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {9,S} {18,S} +7 C u0 p0 c0 {3,S} {5,D} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} -HO2 +C10H11-8 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} +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {7,D} {21,S} +10 C u0 p0 c0 {6,D} {8,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} -C2H2 -1 *1 C u0 p0 c0 {2,T} {3,S} -2 *2 C u0 p0 c0 {1,T} {4,S} +pent1en5yl +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,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 {4,S} +14 H u0 p0 c0 {4,S} + +C10H11-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 *2 C u1 p0 c0 {2,S} {8,S} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {16,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {17,S} +6 C u0 p0 c0 {2,S} {10,D} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {15,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-5 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {6,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {9,D} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {16,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *2 C u1 p0 c0 {2,S} {8,S} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,D} {6,S} {21,S} +9 C u0 p0 c0 {7,D} {10,S} {19,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} + +C10H11-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {10,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {9,S} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {6,D} {7,S} {19,S} +10 C u0 p0 c0 {5,S} {8,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H9-3 +multiplicity 2 +1 *1 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {4,S} {6,S} +3 C u0 p0 c0 {2,D} {7,S} {8,S} +4 *2 C u1 p0 c0 {1,S} {2,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {3,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +ethene +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} + +hex1en5yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {5,S} {12,S} +3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +4 *2 C u1 p0 c0 {3,S} {6,S} {13,S} +5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} +6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C10H8-2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 *2 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H8-3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 *1 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C10H8-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 *2 C u0 p0 c0 {1,D} {9,S} {15,S} +6 C u0 p0 c0 {2,D} {10,S} {16,S} +7 C u0 p0 c0 {3,D} {8,S} {11,S} +8 C u0 p0 c0 {4,D} {7,S} {12,S} +9 C u0 p0 c0 {5,S} {10,D} {17,S} +10 C u0 p0 c0 {6,S} {9,D} {18,S} +11 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 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} C6H11 multiplicity 2 @@ -64,247 +605,1763 @@ multiplicity 2 16 H u0 p0 c0 {5,S} 17 H u0 p0 c0 {6,S} -CH2O -1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 O u0 p2 c0 {1,D} -3 H u0 p0 c0 {1,S} +C2H2O +1 *2 C u0 p0 c0 {2,D} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} 4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} -C3H5O -multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 C u1 p0 c0 {2,S} {8,S} {9,S} +C3H4 +1 *2 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *1 C u0 p0 c0 {1,D} {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 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} -C4H7O2 +C3H3 multiplicity 2 -1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *2 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} +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} + +C7H8-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *2 C u0 p0 c0 {4,D} {14,S} {15,S} 8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -ethene +CH2O 1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} -2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} -3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {2,S} -6 H u0 p0 c0 {2,S} - -propene_1 -1 *2 C u0 p0 c0 {2,D} {3,S} {9,S} -2 *1 C u0 p0 c0 {1,D} {4,S} {5,S} -3 C u0 p0 c0 {1,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} +2 *2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} propene_2 1 *1 C u0 p0 c0 {2,D} {3,S} {9,S} 2 *2 C u0 p0 c0 {1,D} {4,S} {5,S} -3 C u0 p0 c0 {1,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} - +3 C u0 p0 c0 {1,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} -butene1_1 -1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {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 {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} +propene_1 +1 *2 C u0 p0 c0 {2,D} {3,S} {9,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,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} -butene1_2 -1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} -3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -4 C u0 p0 c0 {2,S} {3,S} {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 {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} +C7H8-4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 *1 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -butene2 -1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} -2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} -3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,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 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {1,S} -12 H u0 p0 c0 {2,S} +C5H6-2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *2 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,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 {5,S} -allyl +C6H7-3 multiplicity 2 -1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} -2 C u0 p0 c0 {1,S} {3,D} {8,S} -3 C u0 p0 c0 {2,D} {6,S} {7,S} -4 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} -8 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {4,D} {11,S} {12,S} +4 *2 C u1 p0 c0 {1,S} {3,D} +5 C u0 p0 c0 {2,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {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 {6,S} -pent1en5yl +C5H5-2 multiplicity 2 -1 C u0 p0 c0 {3,D} {6,S} {7,S} -2 *2 C u1 p0 c0 {4,S} {8,S} {9,S} -3 C u0 p0 c0 {1,D} {5,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 *3 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,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 {4,S} -14 H u0 p0 c0 {4,S} +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,T} +4 *2 C u1 p0 c0 {2,D} {9,S} +5 C u0 p0 c0 {3,T} {10,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} +10 H u0 p0 c0 {5,S} -hex1en5yl -multiplicity 2 -1 C u0 p0 c0 {2,D} {7,S} {8,S} -2 C u0 p0 c0 {1,D} {5,S} {12,S} -3 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} -4 *2 C u1 p0 c0 {3,S} {6,S} {13,S} -5 *3 C u0 p0 c0 {2,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {4,S} {5,S} {14,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {2,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {6,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +C7H8-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 *2 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} -methylpentenyl +C6H7-8 multiplicity 2 -1 C u0 p0 c0 {4,D} {7,S} {8,S} -2 *2 C u1 p0 c0 {6,S} {10,S} {11,S} -3 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} -4 C u0 p0 c0 {1,D} {5,S} {9,S} -5 *3 C u0 p0 c0 {4,S} {6,S} {16,S} {17,S} -6 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {3,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {10,S} +4 C u0 p0 c0 {2,D} {6,S} {11,S} +5 C u0 p0 c0 {3,S} {6,D} {12,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} -hept1en5yl +C9H8-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {2,D} {8,S} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 *2 C u0 p0 c0 {4,D} {6,S} {17,S} +9 C u0 p0 c0 {5,D} {7,S} {13,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 {9,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} + +C7H8-7 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {6,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 *2 C u0 p0 c0 {2,S} {3,D} {12,S} +6 C u0 p0 c0 {2,S} {4,D} {13,S} +7 C u0 p0 c0 {2,D} {14,S} {15,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 {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 {7,S} + +C7H8-6 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 *2 C u0 p0 c0 {2,D} {14,S} {15,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 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H8-5 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {3,D} {4,S} +3 *2 C u0 p0 c0 {2,D} {6,S} {14,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {6,D} {7,S} {11,S} +6 C u0 p0 c0 {3,S} {5,D} {12,S} +7 C u0 p0 c0 {4,D} {5,S} {13,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 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} + +C4H7O2 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {10,S} -3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} -4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} -5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} -7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} -14 H u0 p0 c0 {4,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {7,S} -20 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 O u0 p2 c0 {2,D} +4 *3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *1 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *2 O u1 p2 c0 {5,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 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} -C7H13 +C10H11-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 *2 C u1 p0 c0 {3,S} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {6,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 *3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,D} {8,S} +5 *2 C u1 p0 c0 {1,S} {7,S} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {7,S} + +C7H8-9 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *2 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,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 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H8-8 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 *2 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,S} {7,D} {12,S} +7 C u0 p0 c0 {5,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} + +C6H7-5 +multiplicity 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} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C10H11-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *2 C u1 p0 c0 {1,S} {9,S} {18,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {10,D} {21,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C6H7-7 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *2 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-6 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,D} +3 *2 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H10-2 +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +4 *2 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 *1 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,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} +5 H u0 p0 c0 {2,S} + +C2H2 +1 *1 C u0 p0 c0 {2,T} {3,S} +2 *2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C7H11-4 +multiplicity 2 +1 C u0 p0 c0 {5,S} {6,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *2 C u1 p0 c0 {1,S} {2,S} {3,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {2,S} {6,D} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} + +C6H9 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 *2 C u1 p0 c0 {2,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {12,S} {13,S} +6 C u0 p0 c0 {3,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {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} + +C6H8 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 *2 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *1 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,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 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C7H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 C u0 p0 c0 {7,D} {12,S} {13,S} +7 *1 C u0 p0 c0 {1,D} {6,D} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {11,S} +7 *2 C u1 p0 c0 {6,D} {14,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 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} + +C10H11-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 *3 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H9-7 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 *3 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 *2 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,D} {6,S} {12,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *1 C u0 p0 c0 {4,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H9 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {15,S} -3 *2 C u1 p0 c0 {7,S} {10,S} {11,S} -4 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {7,S} {18,S} {19,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} -7 *1 C u0 p0 c0 {3,S} {5,S} {6,S} {20,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 {2,S} -16 H u0 p0 c0 {6,S} -17 H u0 p0 c0 {6,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {5,S} -20 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H7 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {4,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {3,D} +5 C u0 p0 c0 {1,S} {6,T} +6 C u0 p0 c0 {5,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} + +C6H6 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {7,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 *1 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C10H10-9 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {6,D} {15,S} +6 C u0 p0 c0 {2,S} {5,D} {16,S} +7 *2 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C3H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *3 C u1 p0 c0 {2,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} +7 O u0 p2 c0 {2,D} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C7H9-8 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C6H8-2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 *2 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 *1 C u0 p0 c0 {4,D} {5,S} {14,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 {6,S} + +allyl +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} +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} + +C3H4-3 +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 *2 C u0 p0 c0 {1,D} {2,D} +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} + +C3H4-2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,S} {3,T} +3 *1 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H4-4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,S} {3,T} +3 *2 C u0 p0 c0 {2,T} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} C7H13_2 multiplicity 2 -1 C u0 p0 c0 {2,D} {8,S} {9,S} -2 C u0 p0 c0 {1,D} {6,S} {13,S} -3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} -4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} -5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} -6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} -7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,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 {3,S} -13 H u0 p0 c0 {2,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {5,S} -16 H u0 p0 c0 {5,S} -17 H u0 p0 c0 {4,S} -18 H u0 p0 c0 {6,S} -19 H u0 p0 c0 {6,S} -20 H u0 p0 c0 {7,S} +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {13,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *2 C u1 p0 c0 {3,S} {7,S} {17,S} +5 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {18,S} {19,S} +7 *1 C u0 p0 c0 {4,S} {5,S} {6,S} {20,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 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} + +C5H7-2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 *3 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} + +C10H9-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,D} {10,S} {17,S} +7 C u0 p0 c0 {3,D} {9,S} {14,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {5,D} {7,S} {15,S} +10 C u0 p0 c0 {6,S} {8,D} {19,S} +11 *3 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 {7,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} + +C10H11 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 *3 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u0 p0 c0 {4,S} {8,S} {13,S} {14,S} +4 *2 C u1 p0 c0 {1,S} {3,S} {15,S} +5 C u0 p0 c0 {1,S} {8,D} {17,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {5,D} {16,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H10 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 *2 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {17,S} +8 C u0 p0 c0 {5,D} {6,S} {18,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 C u0 p0 c0 {7,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C6H7-2 +multiplicity 2 +1 *3 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {1,S} {6,T} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 C u0 p0 c0 {4,T} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C10H9-2 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {7,S} +4 *2 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {15,S} +7 C u0 p0 c0 {3,S} {10,D} {16,S} +8 C u0 p0 c0 {4,S} {5,D} {17,S} +9 C u0 p0 c0 {6,D} {10,S} {18,S} +10 C u0 p0 c0 {7,D} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +C10H10-4 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {2,S} {3,S} {8,D} +5 C u0 p0 c0 {1,S} {9,D} {15,S} +6 C u0 p0 c0 {2,S} {10,D} {16,S} +7 *2 C u0 p0 c0 {3,D} {10,S} {17,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 C u0 p0 c0 {6,D} {7,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-5 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 *2 C u0 p0 c0 {3,D} {9,S} {17,S} +8 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {6,D} {15,S} +6 C u0 p0 c0 {3,S} {5,D} {16,S} +7 C u0 p0 c0 {3,D} {9,S} {17,S} +8 *2 C u0 p0 c0 {4,D} {10,S} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-7 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 *1 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {2,S} {9,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {17,S} +8 *2 C u0 p0 c0 {4,D} {6,S} {18,S} +9 C u0 p0 c0 {5,D} {10,S} {19,S} +10 C u0 p0 c0 {7,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +C10H10-2 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {3,D} {6,S} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {9,D} {19,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} + +C10H10-3 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *1 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {1,S} {9,D} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {10,D} {18,S} +7 *2 C u0 p0 c0 {3,D} {9,S} {19,S} +8 C u0 p0 c0 {5,D} {10,S} {16,S} +9 C u0 p0 c0 {4,D} {7,S} {20,S} +10 C u0 p0 c0 {6,D} {8,S} {17,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} + +C7H8-12 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u0 p0 c0 {2,D} {3,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 C u0 p0 c0 {3,D} {14,S} {15,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 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C7H8-11 +1 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 *1 C u0 p0 c0 {1,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {14,S} {15,S} +7 C u0 p0 c0 {3,D} {12,S} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} + +C7H8-10 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 *2 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *1 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {12,S} +7 C u0 p0 c0 {2,D} {14,S} {15,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 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +C10H10-8 +1 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {3,S} {6,S} {13,S} {14,S} +3 *1 C u0 p0 c0 {1,S} {2,S} {4,D} +4 *2 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {4,S} {5,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {6,D} {10,S} {19,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +hept1en5yl +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {6,S} {10,S} +3 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +4 *2 C u1 p0 c0 {5,S} {7,S} {14,S} +5 C u0 p0 c0 {3,S} {4,S} {15,S} {16,S} +6 *3 C u0 p0 c0 {2,S} {7,S} {17,S} {18,S} +7 *1 C u0 p0 c0 {4,S} {6,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H9-14 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 *3 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} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-16 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-17 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-10 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 *2 C u1 p0 c0 {1,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {2,S} {3,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {12,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {5,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} + +C7H9-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 *3 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-18 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 *2 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-19 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,D} +2 *1 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 *2 C u1 p0 c0 {2,S} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u0 p0 c0 {1,D} {15,S} {16,S} +7 C u0 p0 c0 {3,D} {13,S} {14,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} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C6H7-4 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *2 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} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C4H5-2 +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} + +C10H11-13 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *2 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +HO2 +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} + +C10H9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u1 p0 c0 {1,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {9,D} {14,S} +6 C u0 p0 c0 {2,S} {10,D} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {6,D} {9,S} {19,S} +11 *3 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 {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 {10,S} + +C10H8 +1 *1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +C7H9-21 +multiplicity 2 +1 C u0 p0 c0 {7,S} {8,S} {9,S} {10,S} +2 *3 C u0 p0 c0 {3,S} {4,S} {5,D} +3 C u0 p0 c0 {2,S} {6,D} {11,S} +4 *1 C u0 p0 c0 {2,S} {7,D} {12,S} +5 C u0 p0 c0 {2,D} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 *2 C u1 p0 c0 {1,S} {4,D} +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 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C7H9-20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,S} {7,D} +5 *2 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {15,S} {16,S} +7 C u0 p0 c0 {4,D} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} + +C7H9-22 +multiplicity 2 +1 *1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,S} {7,D} +5 C u0 p0 c0 {3,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {13,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C5H5 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,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 {4,S} +10 H u0 p0 c0 {5,S} + +C5H6 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 *1 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,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 {5,S} + +C5H7 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 *1 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 *2 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C4H5 +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} + +butene2 +1 *1 C u0 p0 c0 {2,D} {3,S} {11,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,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 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 *3 C u1 p0 c0 {2,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 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C7H9-6 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *2 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {14,S} +5 C u0 p0 c0 {3,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} + +C7H11-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +2 *1 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {15,S} {16,S} +6 C u0 p0 c0 {7,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {2,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C7H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *2 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 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 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-5 +multiplicity 2 +1 *3 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,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} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {7,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} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *2 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *1 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 *2 C u1 p0 c0 {2,S} {6,S} {13,S} +6 C u0 p0 c0 {3,D} {5,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H11-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 *2 C u1 p0 c0 {1,S} {3,S} {4,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {17,S} {18,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 *3 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +C7H11-3 +multiplicity 2 +1 *3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {7,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 *1 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {4,D} {17,S} {18,S} +7 *2 C u1 p0 c0 {3,S} {5,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C7H7-2 +multiplicity 2 +1 *2 C u1 p0 c0 {2,S} {3,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {9,S} +5 C u0 p0 c0 {3,D} {4,S} {10,S} +6 *1 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H9-9 +multiplicity 2 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *2 C u1 p0 c0 {1,S} {5,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} + +butene1_2 +1 *2 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {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 {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} + +butene1_1 +1 *1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {3,S} {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 {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} diff --git a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py index 9971b3f190..951c9e8050 100644 --- a/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py +++ b/input/kinetics/families/R_Addition_MultipleBond/training/reactions.py @@ -255,4 +255,942 @@ Table 4 CBS-QB3, high-P limit, atomization method for energies, hindered rotors for torsions around single bonds, tunneling with Eckart potentials. """, -) \ No newline at end of file +) + +entry( + index = 10, + label = "C7H8 + H <=> C7H9", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.36e+08, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (0.6, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: vinylCPD + H <=> addA +""", +) + +entry( + index = 11, + label = "C7H8-2 + H <=> C7H9-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (2.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: vinylCPD + H <=> addB +""", +) + +entry( + index = 12, + label = "C7H8-3 + H <=> C7H9-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+09, 'cm^3/(mol*s)'), + n = 1.48, + Ea = (0.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: vinylCPD + H <=> addC +""", +) + +entry( + index = 13, + label = "C7H8-4 + H <=> C7H9-4", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.41e+08, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (1.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: vinylCPD + H <=> addD +""", +) + +entry( + index = 14, + label = "C7H9-5 <=> ethene + C5H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.87e+11, 's^-1'), n=0.68, Ea=(13.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addB <=> CPDyl + C2H4 +""", +) + +entry( + index = 15, + label = "C7H9-6 <=> C6H6 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.06e+11, 's^-1'), n=1.15, Ea=(39.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product7 <=> FULVENE + CH3 +""", +) + +entry( + index = 16, + label = "C7H9-7 <=> C5H6 + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 's^-1'), n=0.81, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addD <=> CPD + C2H3 +""", +) + +entry( + index = 17, + label = "C7H9-8 <=> C6H6-2 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.07e+11, 's^-1'), n=0.83, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product2 <=> BENZENE + CH3 +""", +) + +entry( + index = 18, + label = "C7H9-9 <=> C7H8-5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.03e+09, 's^-1'), n=1.36, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product2 <=> TOLUENE + H +""", +) + +entry( + index = 19, + label = "C7H9-10 <=> C7H8-6 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.01e+09, 's^-1'), n=1.23, Ea=(28.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product5 <=> product13 + H +""", +) + +entry( + index = 20, + label = "C7H9-11 <=> C7H8-7 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product12 <=> product14 + H +""", +) + +entry( + index = 21, + label = "C7H9-12 <=> C7H8-8 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.58e+10, 's^-1'), n=1.38, Ea=(48.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product4 <=> product15 + H +""", +) + +entry( + index = 22, + label = "C7H9-13 <=> C5H6-2 + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.89e+12, 's^-1'), n=0.87, Ea=(45, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addC <=> CPD + C2H3 +""", +) + +entry( + index = 23, + label = "C6H6-3 + CH3 <=> C7H9-14", + degeneracy = 1, + kinetics = Arrhenius(A=(263, 'cm^3/(mol*s)'), n=2.89, Ea=(6.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: FULVENE + CH3 <=> product18 +""", +) + +entry( + index = 24, + label = "C7H9-15 <=> C7H8-9 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product24 <=> product13 + H +""", +) + +entry( + index = 25, + label = "C6H6-4 + CH3 <=> C7H9-16", + degeneracy = 1, + kinetics = Arrhenius(A=(2790, 'cm^3/(mol*s)'), n=2.91, Ea=(1.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: FULVENE + CH3 <=> product32 +""", +) + +entry( + index = 26, + label = "C6H6-5 + CH3 <=> C7H9-17", + degeneracy = 1, + kinetics = Arrhenius(A=(2470, 'cm^3/(mol*s)'), n=2.88, Ea=(2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: FULVENE + CH3 <=> product31 +""", +) + +entry( + index = 27, + label = "C7H9-18 <=> C7H8-10 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.03e+10, 's^-1'), n=1.22, Ea=(40.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product37 <=> product13 + H +""", +) + +entry( + index = 28, + label = "C2H2 + C5H5 <=> C7H7", + degeneracy = 1, + kinetics = Arrhenius(A=(25500, 'cm^3/(mol*s)'), n=2.27, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: CPDyl + ethyne <=> product44 +""", +) + +entry( + index = 29, + label = "C7H6 + H <=> C7H7-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (4.13, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: FA + H <=> vinylCPDyl +""", +) + + + +entry( + index = 30, + label = "C3H4 + allyl <=> C6H9", + degeneracy = 1, + kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: aC3H5 + C3H4a <=> prod_1 +""", +) + +entry( + index = 31, + label = "C6H9-2 <=> C6H8 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.93e+09, 's^-1'), n=1.27, Ea=(31, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_2 <=> prod_3 + H +""", +) + +entry( + index = 32, + label = "C3H4 + C4H7 <=> C7H11", + degeneracy = 1, + kinetics = Arrhenius(A=(18.6, 'cm^3/(mol*s)'), n=3, Ea=(9.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H4a + iC4H7 <=> prod_6 +""", +) + +entry( + index = 33, + label = "C7H11-2 <=> C7H10 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.37e+08, 's^-1'), n=1.3, Ea=(29.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_4 <=> prod_5 + H +""", +) + +entry( + index = 34, + label = "C3H4-2 + allyl <=> C6H9-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (267000, 'cm^3/(mol*s)'), + n = 2.15, + Ea = (12.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H4p + aC3H5 <=> prod_7 +""", +) + +entry( + index = 35, + label = "C6H9-4 <=> C6H8-2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.99e+10, 's^-1'), n=1, Ea=(32.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_8 <=> prod_9 + H +""", +) + +entry( + index = 36, + label = "C3H4-2 + C4H7 <=> C7H11-3", + degeneracy = 1, + kinetics = Arrhenius(A=(121, 'cm^3/(mol*s)'), n=2.9, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H4p + iC4H7 <=> prod_10 +""", +) + +entry( + index = 37, + label = "C7H11-4 <=> C7H10-2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.77e+09, 's^-1'), n=1.4, Ea=(32, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_11 <=> prod_12 + H +""", +) + +entry( + index = 38, + label = "C3H4 + C4H5 <=> C7H9-19", + degeneracy = 1, + kinetics = Arrhenius(A=(128, 'cm^3/(mol*s)'), n=3.05, Ea=(7.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H4a + BD2YL <=> prod_13 +""", +) + +entry( + index = 39, + label = "C7H9-20 <=> C7H8-11 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+10, 's^-1'), n=1.27, Ea=(44.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_14 <=> prod_15 + H +""", +) + +entry( + index = 40, + label = "C3H4-2 + C4H5 <=> C7H9-21", + degeneracy = 1, + kinetics = Arrhenius(A=(1900, 'cm^3/(mol*s)'), n=2.92, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H4p + BD2YL <=> prod_16 +""", +) + +entry( + index = 41, + label = "C7H9-22 <=> C7H8-12 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.47e+10, 's^-1'), n=1.22, Ea=(45.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_17 <=> prod_18 + H +""", +) + +entry( + index = 42, + label = "C3H4-3 + allyl <=> C6H9-5", + degeneracy = 1, + kinetics = Arrhenius(A=(3960, 'cm^3/(mol*s)'), n=2.65, Ea=(11.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: aC3H5 + C3H4a <=> prod_19 +""", +) + +entry( + index = 43, + label = "C3H4-3 + C4H7 <=> C7H11-5", + degeneracy = 1, + kinetics = Arrhenius(A=(37, 'cm^3/(mol*s)'), n=2.89, Ea=(9.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H4a + iC4H7 <=> prod_20 +""", +) + +entry( + index = 44, + label = "C2H2 + allyl <=> C5H7", + degeneracy = 1, + kinetics = Arrhenius( + A = (238000, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (12.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: aC3H5 + C2H2 <=> prod_21 +""", +) + +entry( + index = 45, + label = "C5H7-2 <=> C5H6 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.19e+09, 's^-1'), n=1.37, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_22 <=> CPD + H +""", +) + +entry( + index = 46, + label = "C2H2 + C3H3 <=> C5H5-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.27e+06, 'cm^3/(mol*s)'), + n = 2.15, + Ea = (10.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H3 + C2H2 <=> prod_23 +""", +) + +entry( + index = 47, + label = "C3H4-2 + C3H3 <=> C6H7", + degeneracy = 1, + kinetics = Arrhenius(A=(7040, 'cm^3/(mol*s)'), n=2.87, Ea=(9.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H3 + C3H4p <=> prod_25 +""", +) + +entry( + index = 48, + label = "C3H4-4 + C3H3 <=> C6H7-2", + degeneracy = 1, + kinetics = Arrhenius(A=(285, 'cm^3/(mol*s)'), n=2.93, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H3 + C3H4p <=> prod_27 +""", +) + +entry( + index = 49, + label = "C3H4-3 + C3H3 <=> C6H7-3", + degeneracy = 1, + kinetics = Arrhenius(A=(850, 'cm^3/(mol*s)'), n=2.81, Ea=(8.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: C3H3 + C3H4a <=> prod_29 +""", +) + + + +entry( + index = 50, + label = "C5H6 + C5H5 <=> C10H11", + degeneracy = 1, + kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.8, Ea=(8.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: CPD + CPDyl <=> adducte +""", +) + +entry( + index = 51, + label = "C5H6-2 + C5H5 <=> C10H11-2", + degeneracy = 1, + kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.74, Ea=(3.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: CPD + CPDyl <=> adductd +""", +) + +entry( + index = 52, + label = "C10H10 + H <=> C10H11-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.09e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (2.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt11 + H <=> pdt10bis +""", +) + +entry( + index = 53, + label = "C10H11-4 <=> C6H6-2 + C4H5-2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.14e+12, 's^-1'), n=0.52, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt12 <=> benzene + butadieneyl +""", +) + +entry( + index = 54, + label = "C10H10-2 + H <=> C10H11-5", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.81e+06, 'cm^3/(mol*s)'), + n = 1.95, + Ea = (5.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt13 + H <=> pdt12 +""", +) + +entry( + index = 55, + label = "C9H8 + CH3 <=> C10H11-6", + degeneracy = 1, + kinetics = Arrhenius(A=(2480, 'cm^3/(mol*s)'), n=2.89, Ea=(-0.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt22 + CH3 <=> pdt21 +""", +) + +entry( + index = 56, + label = "C10H11-7 <=> C10H10-3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.49e+09, 's^-1'), n=1.41, Ea=(38.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt23 <=> pdt30 + H +""", +) + +entry( + index = 57, + label = "C10H10-4 + H <=> C10H11-8", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.09e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (2.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt26 + H <=> pdt19 +""", +) + +entry( + index = 58, + label = "C10H10-5 + H <=> C10H11-9", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.26e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (1.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt31 + H <=> pdt8 +""", +) + +entry( + index = 59, + label = "C10H11-10 <=> C9H8-2 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.72e+10, 's^-1'), n=1.33, Ea=(51.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt32 <=> pdt22 + CH3 +""", +) + +entry( + index = 60, + label = "C10H10-6 + H <=> C10H11-11", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt31 + H <=> pdt29 +""", +) + +entry( + index = 61, + label = "C10H10-7 + H <=> C10H11-12", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt30 + H <=> pdt29 +""", +) + +entry( + index = 62, + label = "C10H10-8 + H <=> C10H11-13", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt35 + H <=> pdt29 +""", +) + +entry( + index = 63, + label = "C10H10-9 + H <=> C10H11-14", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.61e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (4.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt38 + H <=> pdt37 +""", +) + + + +entry( + index = 64, + label = "C6H6 + H <=> C6H7-4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.69e+09, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (-0.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: FULVENE + H <=> C5H4CH3 +""", +) + +entry( + index = 65, + label = "C6H6-3 + H <=> C6H7-5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.31e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: FULVENE + H <=> C5H5CH2-1 +""", +) + +entry( + index = 66, + label = "C6H6-5 + H <=> C6H7-6", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.26e+09, 'cm^3/(mol*s)'), + n = 1.48, + Ea = (0.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: FULVENE + H <=> C5H5CH2-3 +""", +) + +entry( + index = 67, + label = "C6H6-4 + H <=> C6H7-7", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.52e+09, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (0.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: FULVENE + H <=> C5H5CH2-2 +""", +) + +entry( + index = 68, + label = "C6H7-8 <=> C6H6-2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.84e+09, 's^-1'), n=1.3, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: cyC6H7 <=> benzene + H +""", +) + + + +entry( + index = 69, + label = "C10H8 + H <=> C10H9", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+09, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (0.1, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: biCPD3ene + H <=> adducta +""", +) + +entry( + index = 70, + label = "C10H8-2 + H <=> C10H9-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+10, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (0.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: biCPD3ene + H <=> adductb +""", +) + +entry( + index = 71, + label = "C10H8-3 + H <=> C10H9-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+10, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (0.3, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: biCPD3ene + H <=> adductc +""", +) + +entry( + index = 72, + label = "C10H9-4 <=> C10H8-4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.34e+08, 's^-1'), n=1.55, Ea=(15.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: naphthalene_H""", + longDesc = +u""" +Taken from entry: prod4 <=> naphthalene + H +""", +) + diff --git a/input/kinetics/families/R_Recombination/training/dictionary.txt b/input/kinetics/families/R_Recombination/training/dictionary.txt index 4dca3e71db..01e9adb5e2 100644 --- a/input/kinetics/families/R_Recombination/training/dictionary.txt +++ b/input/kinetics/families/R_Recombination/training/dictionary.txt @@ -1,3 +1,22 @@ +C7H10 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + C3H7 multiplicity 2 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -73,11 +92,6 @@ multiplicity 2 8 H u0 p0 c0 {2,S} 9 H u0 p0 c0 {2,S} -OH -multiplicity 2 -1 * O u1 p2 c0 {2,S} -2 H u0 p0 c0 {1,S} - 1-hydroxybutyl multiplicity 2 1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} @@ -102,6 +116,11 @@ HNO3 4 O u0 p3 c-1 {1,S} 5 H u0 p0 c0 {2,S} +O2 +multiplicity 3 +1 * O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + CH3 multiplicity 2 1 * C u1 p0 c0 {2,S} {3,S} {4,S} @@ -124,6 +143,19 @@ multiplicity 2 11 H u0 p0 c0 {4,S} 12 H u0 p0 c0 {4,S} +C5H5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 * C u1 p0 c0 {1,S} {4,S} {10,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 {4,S} +10 H u0 p0 c0 {5,S} + NO2-2 multiplicity 2 1 N u0 p1 c0 {2,D} {3,S} @@ -147,10 +179,10 @@ multiplicity 2 3 * O u1 p2 c0 {1,S} 4 O u0 p3 c-1 {1,S} -O2 -multiplicity 3 +OH +multiplicity 2 1 * O u1 p2 c0 {2,S} -2 O u1 p2 c0 {1,S} +2 H u0 p0 c0 {1,S} NO2 multiplicity 2 diff --git a/input/kinetics/families/R_Recombination/training/reactions.py b/input/kinetics/families/R_Recombination/training/reactions.py index 0941885d7c..92f9f19c6e 100644 --- a/input/kinetics/families/R_Recombination/training/reactions.py +++ b/input/kinetics/families/R_Recombination/training/reactions.py @@ -242,3 +242,23 @@ """, ) + + +entry( + index = 10, + label = "C5H5 + C2H5 <=> C7H10", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.34e+15, 'cm^3/(mol*s)'), + n = -0.7, + Ea = (-0.5, 'kcal/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: ethyl + CPDyl <=> ethylCPD +""", +) + diff --git a/input/kinetics/families/intra_H_migration/training/dictionary.txt b/input/kinetics/families/intra_H_migration/training/dictionary.txt index 6ced2afa11..a28fa21682 100644 --- a/input/kinetics/families/intra_H_migration/training/dictionary.txt +++ b/input/kinetics/families/intra_H_migration/training/dictionary.txt @@ -1,50 +1,163 @@ -C2H3O3 +C7H9-14 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} -3 *4 O u0 p2 c0 {2,S} {8,S} -4 *3 H u0 p0 c0 {1,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 O u0 p2 c0 {2,D} -8 *1 O u1 p2 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C2H3O3-2 +C7H9-15 multiplicity 2 -1 *4 C u0 p0 c0 {2,S} {3,S} {5,D} -2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} -3 *5 O u0 p2 c0 {1,S} {4,S} -4 *2 O u0 p2 c0 {3,S} {8,S} -5 O u0 p2 c0 {1,D} -6 H u0 p0 c0 {2,S} -7 H u0 p0 c0 {2,S} -8 *3 H u0 p0 c0 {4,S} +1 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 *2 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 *1 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +C7H9-16 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *4 C u0 p0 c0 {3,S} {5,S} {7,S} {9,S} +3 *2 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 *1 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 *3 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} -S1C4 +C7H9-17 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} -4 *4 C u0 p0 c0 {3,S} {5,D} {6,S} -5 O u0 p2 c0 {4,D} -6 *1 O u1 p2 c0 {4,S} -7 *3 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 {2,S} -11 H u0 p0 c0 {2,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {3,S} +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +4 *2 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {4,S} {5,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {3,S} {4,D} {13,S} +6 C u0 p0 c0 {3,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-11 +multiplicity 2 +1 *2 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 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-12 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {8,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} S1C4b multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} -4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} +1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 *5 C u0 p0 c0 {3,S} {5,D} {6,S} 5 O u0 p2 c0 {4,D} -6 *2 O u0 p2 c0 {4,S} {13,S} +6 *2 O u0 p2 c0 {4,S} {13,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -53,30 +166,52 @@ multiplicity 2 12 H u0 p0 c0 {3,S} 13 *3 H u0 p0 c0 {6,S} -S2C4 +C7H9-18 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} -4 O u0 p2 c0 {3,D} -5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *3 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 {5,S} -13 H u0 p0 c0 {5,S} +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 *2 C u0 p0 c0 {1,S} {5,S} {11,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {3,S} {4,S} {7,D} +6 *1 C u1 p0 c0 {1,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 *3 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 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-19 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {6,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {3,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} S2C4b multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} -2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} -3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} +1 *1 C u1 p0 c0 {2,S} {7,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} 4 O u0 p2 c0 {3,D} -5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} -6 *2 O u0 p2 c0 {5,S} {13,S} +5 *5 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +6 *2 O u0 p2 c0 {5,S} {13,S} 7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {2,S} @@ -85,31 +220,330 @@ multiplicity 2 12 H u0 p0 c0 {5,S} 13 *3 H u0 p0 c0 {6,S} -C4H7O2 +C7H9-8 multiplicity 2 -1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} -3 O u0 p2 c0 {2,D} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *1 O u1 p2 c0 {5,S} -7 *3 H u0 p0 c0 {1,S} +1 *2 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +S1C4 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 *6 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *4 C u0 p0 c0 {2,S} {12,D} {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 *3 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u0 p2 c0 {4,D} +13 *1 O u1 p2 c0 {4,S} + +C7H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C2H3O3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {7,D} +3 *4 O u0 p2 c0 {2,S} {8,S} +4 *3 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 O u0 p2 c0 {2,D} +8 *1 O u1 p2 c0 {3,S} + +C6H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 *1 C u1 p0 c0 {2,S} {6,S} {11,S} +4 C u0 p0 c0 {2,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *2 C u0 p0 c0 {3,S} {5,D} {10,S} +7 H u0 p0 c0 {1,S} 8 H u0 p0 c0 {1,S} 9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C7H7-7 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {6,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} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 *3 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C6H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 *1 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 *2 C u0 p0 c0 {3,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 *3 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C6H7-7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *1 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} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 *3 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 {4,S} 12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +C10H11-4 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *6 C u0 p0 c0 {4,S} {5,S} {6,D} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 *4 C u0 p0 c0 {2,D} {7,S} {19,S} +7 *5 C u0 p0 c0 {3,D} {6,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {18,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {7,S} + +C10H11-7 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C6H7-8 +multiplicity 2 +1 *2 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} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *1 C u1 p0 c0 {1,S} {12,S} {13,S} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C7H9-9 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} 13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} -C4H7O2b +C6H7-3 multiplicity 2 -1 *2 C u1 p0 c0 {2,S} {8,S} {9,S} -2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} +1 *2 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 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C5H5-2 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {5,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 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *2 C u0 p0 c0 {1,S} {4,D} {6,S} +6 *3 H u0 p0 c0 {5,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} + +C7H9-21 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 *1 C u1 p0 c0 {1,S} {6,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H11-18 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {4,D} {5,S} {6,S} +3 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,D} {8,S} {16,S} +5 C u0 p0 c0 {2,S} {9,D} {18,S} +6 C u0 p0 c0 {2,S} {10,D} {19,S} +7 *4 C u0 p0 c0 {3,D} {8,S} {17,S} +8 *1 C u1 p0 c0 {4,S} {7,S} {15,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C7H9-22 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {7,D} +4 C u0 p0 c0 {2,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C5H5 +multiplicity 2 +1 *2 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 C u0 p0 c0 {3,S} {5,D} {10,S} +5 *1 C u1 p0 c0 {1,S} {4,D} +6 *3 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} + +C4H7O2 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,D} {4,S} 3 O u0 p2 c0 {2,D} -4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} -5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} -6 *1 O u0 p2 c0 {5,S} {7,S} -7 *3 H u0 p0 c0 {6,S} +4 *6 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 *4 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 *1 O u1 p2 c0 {5,S} +7 *3 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 {4,S} @@ -117,3 +551,708 @@ multiplicity 2 12 H u0 p0 c0 {5,S} 13 H u0 p0 c0 {5,S} +C10H11-11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C10H11-10 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-13 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 *2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 *1 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {3,S} {8,S} +5 C u0 p0 c0 {1,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-15 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {4,S} {7,S} {14,S} {15,S} +4 *5 C u0 p0 c0 {1,S} {3,S} {8,D} +5 *1 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {3,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {19,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-14 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {12,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {4,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-17 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {2,S} {8,D} {16,S} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {6,D} {7,S} {18,S} +9 *4 C u0 p0 c0 {4,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-16 +multiplicity 2 +1 *5 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 *2 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 *1 C u1 p0 c0 {4,S} {9,S} {18,S} +8 C u0 p0 c0 {4,D} {10,S} {20,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 *3 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +C10H11-9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {11,S} +2 *2 C u0 p0 c0 {4,S} {7,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {8,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {2,S} {3,S} +5 C u0 p0 c0 {1,S} {7,D} {16,S} +6 C u0 p0 c0 {1,S} {9,D} {18,S} +7 C u0 p0 c0 {2,S} {5,D} {17,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 *3 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +C10H11-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 *1 C u1 p0 c0 {1,S} {7,S} {8,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {8,D} {9,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +C7H9-4 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *4 C u0 p0 c0 {1,S} {7,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} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {7,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} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 *1 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C7H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 *1 C u1 p0 c0 {2,S} {6,S} {12,S} +5 C u0 p0 c0 {1,S} {7,D} {13,S} +6 C u0 p0 c0 {3,D} {4,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +S2C4 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 *5 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 *6 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 *4 C u0 p0 c0 {3,S} {6,S} {12,S} {13,S} +6 *1 O u1 p2 c0 {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {5,S} +13 H u0 p0 c0 {5,S} + +C7H7-4 +multiplicity 2 +1 *1 C u1 p0 c0 {2,S} {3,S} {6,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} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {12,S} +7 *2 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 *3 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *2 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 *3 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C10H11-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {7,D} {14,S} +5 *7 C u0 p0 c0 {2,D} {8,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {4,D} {6,S} {15,S} +8 *6 C u0 p0 c0 {5,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C10H11-2 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *1 C u1 p0 c0 {4,S} {5,S} {6,S} +3 *7 C u0 p0 c0 {1,S} {7,D} {14,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 *6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 *5 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {5,D} {8,S} {19,S} +10 *4 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C10H11-5 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 *5 C u0 p0 c0 {1,S} {4,D} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,D} {6,S} {14,S} +5 *8 C u0 p0 c0 {2,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {4,S} {16,S} +7 *7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C6H7-5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {5,D} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 *1 C u1 p0 c0 {2,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {5,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {5,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {14,S} +7 C u0 p0 c0 {5,D} {6,S} {13,S} +8 H u0 p0 c0 {1,S} +9 *3 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 {7,S} +14 H u0 p0 c0 {6,S} + +C7H7-3 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 *4 C u0 p0 c0 {1,S} {7,D} {13,S} +7 *1 C u1 p0 c0 {6,D} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C7H9-6 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 *2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 *1 C u1 p0 c0 {1,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C7H9-20 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 *2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 *1 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +C10H11 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 *5 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {6,S} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {16,S} +7 *7 C u0 p0 c0 {4,D} {8,S} {17,S} +8 *6 C u0 p0 c0 {7,S} {9,D} {18,S} +9 *4 C u0 p0 c0 {8,D} {10,S} {19,S} +10 *1 C u1 p0 c0 {9,S} {20,S} {21,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} + +C7H7 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C6H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 *1 C u1 p0 c0 {3,S} {6,S} {11,S} +6 *2 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 *3 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C7H9-7 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {4,S} {5,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} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +C2H3O3-2 +multiplicity 2 +1 *4 C u0 p0 c0 {2,S} {3,S} {5,D} +2 *1 C u1 p0 c0 {1,S} {6,S} {7,S} +3 *5 O u0 p2 c0 {1,S} {4,S} +4 *2 O u0 p2 c0 {3,S} {8,S} +5 O u0 p2 c0 {1,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 *3 H u0 p0 c0 {4,S} + +C6H7 +multiplicity 2 +1 *2 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 *1 C u1 p0 c0 {1,S} {5,D} +7 *3 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} + +C4H7O2b +multiplicity 2 +1 *6 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 *4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 *5 C u0 p0 c0 {1,S} {4,S} {10,D} +4 *2 C u1 p0 c0 {3,S} {11,S} {12,S} +5 *1 O u0 p2 c0 {2,S} {13,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 O u0 p2 c0 {3,D} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 *3 H u0 p0 c0 {5,S} + +C7H7-8 +multiplicity 2 +1 *2 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,D} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {7,D} {13,S} {14,S} +7 *1 C u1 p0 c0 {1,S} {6,D} +8 *3 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +C10H11-6 +multiplicity 2 +1 *2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +2 *7 C u0 p0 c0 {4,S} {5,D} {6,S} +3 *8 C u0 p0 c0 {1,S} {7,D} {14,S} +4 *1 C u1 p0 c0 {2,S} {8,S} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {17,S} +6 *4 C u0 p0 c0 {2,S} {10,D} {18,S} +7 *6 C u0 p0 c0 {3,D} {10,S} {21,S} +8 C u0 p0 c0 {4,S} {9,D} {16,S} +9 C u0 p0 c0 {5,S} {8,D} {19,S} +10 *5 C u0 p0 c0 {6,D} {7,S} {20,S} +11 *3 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {7,S} + +C7H9 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {8,S} +2 *2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 *1 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 *3 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/families/intra_H_migration/training/reactions.py b/input/kinetics/families/intra_H_migration/training/reactions.py index 86014566f4..39b5435032 100644 --- a/input/kinetics/families/intra_H_migration/training/reactions.py +++ b/input/kinetics/families/intra_H_migration/training/reactions.py @@ -108,4 +108,388 @@ u""" Quantum chemistry calculations at the M08SO/MG3S* level using Qchem. High-pressure-limit rate coefficient computed using Cantherm with 1D hindered rotor treatment for all relevant rotors. (*A computational grid with 75 radial points and 434 angular points per radial point was used in the calculations for all species) """, -) \ No newline at end of file +) + +entry( + index = 5, + label = "C7H9 <=> C7H9-2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.97e+06, 's^-1'), n=1.8, Ea=(37.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addA <=> addB +""", +) + +entry( + index = 6, + label = "C7H9-3 <=> C7H9-4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.81e+07, 's^-1'), n=1.72, Ea=(44.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addC <=> addD +""", +) + +entry( + index = 7, + label = "C7H9-5 <=> C7H9-6", + degeneracy = 1, + kinetics = Arrhenius(A=(9.37e+06, 's^-1'), n=1.6, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addB <=> product7 +""", +) + +entry( + index = 8, + label = "C7H9-7 <=> C7H9-8", + degeneracy = 1, + kinetics = Arrhenius(A=(2.88e+09, 's^-1'), n=1, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addA <=> product7 +""", +) + +entry( + index = 9, + label = "C7H9-9 <=> C7H9-10", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+08, 's^-1'), n=1.39, Ea=(24.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: addD <=> product10 +""", +) + +entry( + index = 10, + label = "C7H9-11 <=> C7H9-12", + degeneracy = 1, + kinetics = Arrhenius(A=(5.11e+09, 's^-1'), n=1.34, Ea=(47.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product4 <=> product9 +""", +) + +entry( + index = 11, + label = "C7H9-13 <=> C7H9-14", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+06, 's^-1'), n=1.96, Ea=(50.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product2 <=> product5 +""", +) + +entry( + index = 12, + label = "C7H9-15 <=> C7H9-16", + degeneracy = 1, + kinetics = Arrhenius(A=(367000, 's^-1'), n=2.24, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product17 <=> product6 +""", +) + +entry( + index = 13, + label = "C7H9-17 <=> C7H9-18", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0.87, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product29 <=> product23 +""", +) + +entry( + index = 14, + label = "C7H9-19 <=> C7H9-20", + degeneracy = 1, + kinetics = Arrhenius(A=(285000, 's^-1'), n=2.15, Ea=(43.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product31 <=> product35 +""", +) + +entry( + index = 15, + label = "C7H9-21 <=> C7H9-22", + degeneracy = 1, + kinetics = Arrhenius(A=(671000, 's^-1'), n=2.07, Ea=(48.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product32 <=> product38 +""", +) + +entry( + index = 16, + label = "C7H7 <=> C7H7-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.41e+08, 's^-1'), n=1.52, Ea=(38.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product34 <=> product46 +""", +) + +entry( + index = 17, + label = "C7H7-3 <=> C7H7-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product44 <=> vinylCPDyl +""", +) + +entry( + index = 18, + label = "C7H7-5 <=> C7H7-6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: product44 <=> product41 +""", +) + +entry( + index = 19, + label = "C7H7-7 <=> C7H7-8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: vinylCPD_H""", + longDesc = +u""" +Taken from entry: vinylCPDyl <=> product41 +""", +) + + + +entry( + index = 20, + label = "C5H5 <=> C5H5-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.15e+10, 's^-1'), n=0.98, Ea=(26.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_24 <=> CPDyl +""", +) + +entry( + index = 21, + label = "C6H7 <=> C6H7-2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+10, 's^-1'), n=1.01, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_26 <=> meCPDyl +""", +) + +entry( + index = 22, + label = "C6H7-3 <=> C6H7-4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=1.01, Ea=(28.2, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_28 <=> meCPDyl +""", +) + +entry( + index = 23, + label = "C6H7-5 <=> C6H7-6", + degeneracy = 1, + kinetics = Arrhenius(A=(3.24e+09, 's^-1'), n=1.12, Ea=(39.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C3""", + longDesc = +u""" +Taken from entry: prod_30 <=> prod_33 +""", +) + + + +entry( + index = 24, + label = "C10H11 <=> C10H11-2", + degeneracy = 1, + kinetics = Arrhenius(A=(0.107, 's^-1'), n=3.67, Ea=(29.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt14 <=> pdt20 +""", +) + +entry( + index = 25, + label = "C10H11-3 <=> C10H11-4", + degeneracy = 1, + kinetics = Arrhenius(A=(250000, 's^-1'), n=1.95, Ea=(24, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt18 <=> pdt25 +""", +) + +entry( + index = 26, + label = "C10H11-5 <=> C10H11-6", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+08, 's^-1'), n=1.01, Ea=(26.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt16 <=> pdt20 +""", +) + +entry( + index = 27, + label = "C10H11-7 <=> C10H11-8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.67e+09, 's^-1'), n=1.14, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt28 <=> pdt29 +""", +) + +entry( + index = 28, + label = "C10H11-9 <=> C10H11-10", + degeneracy = 1, + kinetics = Arrhenius(A=(1.46e+07, 's^-1'), n=1.66, Ea=(31.6, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt28 <=> pdt23 +""", +) + +entry( + index = 29, + label = "C10H11-11 <=> C10H11-12", + degeneracy = 1, + kinetics = Arrhenius(A=(1.83e+08, 's^-1'), n=1.45, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt10bis <=> pdt37 +""", +) + +entry( + index = 30, + label = "C10H11-13 <=> C10H11-14", + degeneracy = 1, + kinetics = Arrhenius(A=(6.36e+06, 's^-1'), n=1.7, Ea=(31.7, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: adductd <=> pdt55 +""", +) + +entry( + index = 31, + label = "C10H11-15 <=> C10H11-16", + degeneracy = 1, + kinetics = Arrhenius(A=(1.78e+06, 's^-1'), n=1.75, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt15 <=> pdt55 +""", +) + +entry( + index = 32, + label = "C10H11-17 <=> C10H11-18", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+07, 's^-1'), n=1.61, Ea=(27.1, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: C10H11""", + longDesc = +u""" +Taken from entry: pdt58 <=> pdt20 +""", +) + + + +entry( + index = 33, + label = "C6H7-7 <=> C6H7-8", + degeneracy = 1, + kinetics = Arrhenius(A=(0.00218, 's^-1'), n=4.91, Ea=(40.4, 'kcal/mol'), T0=(1, 'K')), + rank = 3, + shortDesc = u"""Training reaction from kinetics library: Fulvene_H""", + longDesc = +u""" +Taken from entry: C5H4CH3 <=> C5H5CH2-1 +""", +) + diff --git a/input/thermo/groups/polycyclic.py b/input/thermo/groups/polycyclic.py index 19e1e47aeb..f4cf96a71b 100644 --- a/input/thermo/groups/polycyclic.py +++ b/input/thermo/groups/polycyclic.py @@ -24,6 +24,7 @@ u""" """, + rank = 10, ) entry( @@ -195,14 +196,16 @@ """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-8.29,-7.302,-6.501,-5.499,-4.58,-3.778,-2.608],'cal/(mol*K)'), - H298 = (17.8,'kcal/mol'), - S298 = (53.75,'cal/(mol*K)'), + Cpdata = ([-6.51,-5.19333,-4.47333,-3.76,-3.44333,-2.94667,-2.47],'cal/(mol*K)','+|-',[2.72057,3.42407,4.84068,5.11681,5.13207,5.8757,8.29108]), + H298 = (33.1097,'kcal/mol','+|-',24.8344), + S298 = (53.2167,'cal/(mol*K)','+|-',9.77287), ), - shortDesc = u"""""", + shortDesc = u"""Fitted from thermo library values""", longDesc = u""" - +Fitted from species product6 from vinylCPD_H library. +Fitted from species product17 from vinylCPD_H library. +Fitted from species product23 from vinylCPD_H library. """, ) @@ -252,14 +255,14 @@ label = "bicyclo[3.2.1]octane", group = """ -1 * Cs u0 {2,S} {6,S} {8,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {4,S} {6,S} {7,S} -6 Cs u0 {1,S} {5,S} -7 Cs u0 {5,S} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {3,S} {5,S} {6,S} +2 Cs u0 {3,S} {4,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {1,S} {4,S} +6 Cs u0 {1,S} {8,S} +7 Cs u0 {2,S} {8,S} +8 Cs u0 {6,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -308,14 +311,14 @@ label = "bicyclo[3.2.1]octene", group = """ -1 * Cs u0 {2,S} {6,S} {8,S} -2 C u0 {1,S} {3,D} -3 C u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {4,S} {6,S} {7,S} -6 Cs u0 {1,S} {5,S} -7 Cs u0 {5,S} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {3,S} {5,S} {6,S} +2 Cs u0 {3,S} {4,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {2,S} {5,S} +5 Cs u0 {1,S} {4,S} +6 C u0 {1,S} {8,D} +7 Cs u0 {2,S} {8,S} +8 C u0 {6,D} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -347,15 +350,15 @@ label = "indane", group = """ -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 C u0 {2,S} {5,B} {6,B} -5 C u0 {3,S} {4,B} {7,B} -6 C u0 {4,B} {8,B} -7 C u0 {5,B} {9,B} -8 C u0 {6,B} {9,B} -9 C u0 {7,B} {8,B} +1 C u0 {2,B} {3,S} {5,B} +2 C u0 {1,B} {4,S} {6,B} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 C u0 {1,B} {8,B} +6 C u0 {2,B} {9,B} +7 * Cs u0 {3,S} {4,S} +8 C u0 {5,B} {9,B} +9 C u0 {6,B} {8,B} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -375,26 +378,26 @@ label = "indene", group = """ -1 * Cs u0 {2,S} {4,S} -2 C u0 {1,S} {3,B} {5,B} -3 C u0 {2,B} {6,S} {7,B} -4 C u0 {1,S} {6,D} -5 C u0 {2,B} {8,B} -6 C u0 {3,S} {4,D} -7 C u0 {3,B} {9,B} -8 C u0 {5,B} {9,B} -9 C u0 {7,B} {8,B} +1 C u0 {2,B} {3,S} {4,B} +2 C u0 {1,B} {5,S} {6,B} +3 * Cs u0 {1,S} {7,S} +4 C u0 {1,B} {8,B} +5 C u0 {2,S} {7,D} +6 C u0 {2,B} {9,B} +7 C u0 {3,S} {5,D} +8 C u0 {4,B} {9,B} +9 C u0 {6,B} {8,B} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([-3.88,-4.29,-3.89,-2.96,-1.83,-2.2,-1.31],'cal/(mol*K)'), - H298 = (2.1,'kcal/mol'), - S298 = (33.08,'cal/(mol*K)'), + Cpdata = ([-3.07,-2.67,-2.42,-2.22,-2.2,-2.23,-2.04],'cal/(mol*K)'), + H298 = (5.01,'kcal/mol'), + S298 = (32.84,'cal/(mol*K)'), ), - shortDesc = u"""""", + shortDesc = u"""Fitted from thermo library values""", longDesc = u""" - +Fitted from species INDENE from C10H11 library. """, ) @@ -405,13 +408,13 @@ """ 1 * Cs u0 {2,S} {3,S} {4,S} 2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {1,S} {9,S} -4 Cs u0 {1,S} {7,S} -5 Cs u0 {2,S} {8,S} -6 Cs u0 {2,S} {9,S} -7 Cs u0 {4,S} {8,S} -8 Cs u0 {5,S} {7,S} -9 Cs u0 {3,S} {6,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {9,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 Cs u0 {4,S} {9,S} +9 Cs u0 {5,S} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -501,15 +504,15 @@ label = "2.3.3a.4.5.6-hexahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {9,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cs u0 {2,S} {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 Cd u0 {2,S} {3,S} {4,D} +2 Cs u0 {1,S} {5,S} {6,S} +3 * Cs u0 {1,S} {7,S} +4 Cd u0 {1,D} {8,S} +5 Cs u0 {2,S} {9,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 Cs u0 {4,S} {9,S} +9 Cs u0 {5,S} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -529,15 +532,15 @@ label = "2.4.5.6.7.7a-hexahydro-1H-indene", group = """ -1 * Cd u0 {2,D} {5,S} {9,S} -2 Cd u0 {1,D} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 * Cd u0 {2,S} {3,D} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cd u0 {1,D} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cs u0 {5,S} {9,S} +9 Cs u0 {6,S} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -557,15 +560,15 @@ label = "2.3.3a.4.5.7a-hexahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {5,S} {9,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 * Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cd u0 {2,S} {8,D} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,D} {9,S} +9 Cs u0 {6,S} {8,S} """, thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', shortDesc = u"""""", @@ -580,15 +583,15 @@ label = "2.3.3a.4.7.7a-hexahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {5,S} {9,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cd u0 {6,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cs u0 {1,S} {8,S} +1 * Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {6,S} {8,D} """, thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', shortDesc = u"""""", @@ -603,15 +606,15 @@ label = "2.3.4.5.6.7-hexahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {9,S} -2 Cd u0 {1,S} {3,S} {7,D} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cd u0 {2,D} {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} {5,S} {6,S} +3 * Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {9,S} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 Cs u0 {4,S} {9,S} +9 Cs u0 {5,S} {8,S} """, thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', shortDesc = u"""""", @@ -626,15 +629,15 @@ label = "3a.4.5.6.7.7a-hexahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {9,S} -2 Cs u0 {1,S} {3,S} {7,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cs u0 {2,S} {6,S} {8,S} -8 Cd u0 {7,S} {9,D} -9 Cd u0 {1,S} {8,D} +1 Cs u0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 * Cs u0 {1,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cs u0 {2,S} {9,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {3,S} {6,D} +8 Cs u0 {4,S} {9,S} +9 Cs u0 {5,S} {8,S} """, thermo = u'2.4.5.6.7.7a-hexahydro-1H-indene', shortDesc = u"""""", @@ -661,15 +664,15 @@ label = "2.3.3a.7a-tetrahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {5,S} {9,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cd u0 {7,S} {9,D} -9 Cd u0 {1,S} {8,D} +1 * Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {1,S} {9,D} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,D} {9,S} +9 Cd u0 {6,D} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -689,15 +692,15 @@ label = "C12CCCC1=CCC=C2", group = """ -1 * Cs u0 {2,S} {9,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cs u0 {2,S} {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 Cd u0 {2,S} {3,S} {4,D} +2 Cs u0 {1,S} {5,S} {6,S} +3 * Cs u0 {1,S} {7,S} +4 Cd u0 {1,D} {8,S} +5 Cd u0 {2,S} {9,D} +6 Cs u0 {2,S} {7,S} +7 Cs u0 {3,S} {6,S} +8 Cs u0 {4,S} {9,S} +9 Cd u0 {5,D} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -717,15 +720,15 @@ label = "2.3.4.5-tetrahydro-1H-indene", group = """ -1 * Cd u0 {2,S} {5,D} {9,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cd u0 {1,D} {4,S} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 * Cd u0 {2,D} {3,S} {6,S} +2 Cd u0 {1,D} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cd u0 {2,S} {8,D} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,D} {9,S} +9 Cs u0 {6,S} {8,S} """, thermo = u'2.3.3a.7a-tetrahydro-1H-indene', shortDesc = u"""""", @@ -740,15 +743,15 @@ label = "2.3.4.7-tetrahydro-1H-indene", group = """ -1 * Cd u0 {2,S} {5,D} {9,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cd u0 {1,D} {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cd u0 {6,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cs u0 {1,S} {8,S} +1 * Cd u0 {2,D} {3,S} {6,S} +2 Cd u0 {1,D} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {6,S} {8,D} """, thermo = u'2.3.3a.7a-tetrahydro-1H-indene', shortDesc = u"""""", @@ -763,15 +766,15 @@ label = "2.3.3a.4-tetrahydro-1H-indene", group = """ -1 * Cd u0 {2,S} {5,S} {9,D} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cd u0 {6,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cd u0 {1,D} {8,S} +1 * Cd u0 {2,S} {3,S} {6,D} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cd u0 {1,D} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {6,S} {8,D} """, thermo = u'2.3.3a.7a-tetrahydro-1H-indene', shortDesc = u"""""", @@ -786,15 +789,15 @@ label = "2.3.5.6-tetrahydro-1H-indene", group = """ -1 * Cd u0 {2,S} {5,S} {9,D} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cd u0 {1,S} {4,S} {6,D} -6 Cd u0 {5,D} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cd u0 {1,D} {8,S} +1 * Cd u0 {2,S} {3,S} {6,D} +2 Cd u0 {1,S} {4,S} {5,D} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cd u0 {2,D} {8,S} +6 Cd u0 {1,D} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cs u0 {5,S} {9,S} +9 Cs u0 {6,S} {8,S} """, thermo = u'2.3.3a.7a-tetrahydro-1H-indene', shortDesc = u"""""", @@ -809,15 +812,15 @@ label = "2.6.7.7a-tetrahydro-1H-indene", group = """ -1 * Cs u0 {2,S} {5,S} {9,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {1,S} {4,D} {6,S} -6 Cd u0 {5,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {1,S} {8,S} +1 * Cs u0 {2,S} {3,S} {6,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cd u0 {2,D} {7,S} +5 Cd u0 {2,S} {8,D} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {3,S} {4,S} +8 Cd u0 {5,D} {9,S} +9 Cs u0 {6,S} {8,S} """, thermo = u'2.3.3a.7a-tetrahydro-1H-indene', shortDesc = u"""""", @@ -844,14 +847,14 @@ label = "octahydropentalene", group = """ -1 * Cs u0 {2,S} {5,S} {8,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} {6,S} -6 Cs u0 {5,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {8,S} +7 Cs u0 {3,S} {4,S} +8 Cs u0 {5,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -999,14 +1002,14 @@ label = "1.2.3.3a.4.6a-hexahydropentalene", group = """ -1 * Cs u0 {2,S} {5,S} {8,S} -2 Cs u0 {1,S} {3,S} {6,S} -3 Cs u0 {2,S} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {1,S} {4,D} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {7,S} +4 Cd u0 {1,S} {7,D} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {8,S} +7 Cd u0 {3,S} {4,D} +8 Cs u0 {5,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1026,14 +1029,14 @@ label = "1.2.3.3a.4.5-hexahydropentalene", group = """ -1 * Cs u0 {2,S} {5,S} {8,S} -2 Cd u0 {1,S} {3,D} {6,S} -3 Cd u0 {2,D} {4,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {2,S} {4,S} {6,S} +2 Cd u0 {1,S} {3,D} {5,S} +3 Cd u0 {2,D} {7,S} +4 Cs u0 {1,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {8,S} +7 Cs u0 {3,S} {4,S} +8 Cs u0 {5,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1065,14 +1068,14 @@ label = "1.3a.4.6a-tetrahydropentalene", group = """ -1 * Cs u0 {2,S} {5,S} {8,S} -2 Cs u0 {1,S} {3,S} {6,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cd u0 {6,S} {8,D} -8 Cd u0 {1,S} {7,D} +1 * Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cd u0 {2,S} {7,D} +4 Cs u0 {1,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cd u0 {1,S} {8,D} +7 Cd u0 {3,D} {4,S} +8 Cd u0 {5,S} {6,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1092,14 +1095,14 @@ label = "1.3a.6.6a-tetrahydropentalene", group = """ -1 * Cs u0 {2,S} {5,S} {8,S} -2 Cs u0 {1,S} {3,S} {6,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cd u0 {2,S} {7,D} -7 Cd u0 {6,D} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cd u0 {2,S} {7,D} +4 Cs u0 {1,S} {7,S} +5 Cd u0 {2,S} {8,D} +6 Cs u0 {1,S} {8,S} +7 Cd u0 {3,D} {4,S} +8 Cd u0 {5,D} {6,S} """, thermo = u'C12CCC=C1CC=C2', shortDesc = u"""""", @@ -1114,14 +1117,14 @@ label = "1.2.6.6a-tetrahydropentalene", group = """ -1 * Cs u0 {2,S} {5,S} {8,S} -2 Cd u0 {1,S} {3,S} {6,D} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cd u0 {2,D} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {1,S} {7,S} +1 * Cs u0 {2,S} {4,S} {6,S} +2 Cd u0 {1,S} {3,S} {5,D} +3 Cd u0 {2,S} {7,D} +4 Cs u0 {1,S} {7,S} +5 Cd u0 {2,D} {8,S} +6 Cs u0 {1,S} {8,S} +7 Cd u0 {3,D} {4,S} +8 Cs u0 {5,S} {6,S} """, thermo = u'C12CCC=C1CC=C2', shortDesc = u"""""", @@ -1136,14 +1139,14 @@ label = "C12CCC=C1CC=C2", group = """ -1 * Cd u0 {2,S} {5,S} {8,D} -2 Cs u0 {1,S} {3,S} {6,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {3,D} {5,S} -5 Cs u0 {1,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cd u0 {1,D} {7,S} +1 * Cd u0 {2,S} {4,S} {6,D} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cd u0 {2,S} {7,D} +4 Cs u0 {1,S} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cd u0 {1,D} {8,S} +7 Cd u0 {3,D} {4,S} +8 Cs u0 {5,S} {6,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1343,10 +1346,10 @@ 2 Cs u0 {1,S} {3,S} {4,S} 3 Cs u0 {1,S} {2,S} 4 Cs u0 {2,S} {6,S} -5 Cs u0 {1,S} {8,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {5,S} {7,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {4,S} {8,S} +7 Cs u0 {5,S} {8,S} +8 Cs u0 {6,S} {7,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1370,11 +1373,11 @@ 2 Cs u0 {1,S} {3,S} {4,S} 3 Cs u0 {1,S} {2,S} 4 Cs u0 {2,S} {6,S} -5 Cs u0 {1,S} {9,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {5,S} {8,S} +5 Cs u0 {1,S} {7,S} +6 Cs u0 {4,S} {8,S} +7 Cs u0 {5,S} {9,S} +8 Cs u0 {6,S} {9,S} +9 Cs u0 {7,S} {8,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1630,14 +1633,14 @@ label = "methylidenebicyclo[2.2.1]heptane", group = """ -1 * Cs u0 {3,S} {4,S} {7,S} -2 Cs u0 {3,S} {5,S} {6,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {2,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cd u0 {1,S} {6,S} {8,D} -8 Cd u0 {7,D} +1 * Cs u0 {3,S} {4,S} {6,S} +2 Cs u0 {4,S} {5,S} {7,S} +3 Cd u0 {1,S} {5,S} {8,D} +4 Cs u0 {1,S} {2,S} +5 Cs u0 {2,S} {3,S} +6 Cs u0 {1,S} {7,S} +7 Cs u0 {2,S} {6,S} +8 Cd u0 {3,D} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1682,12 +1685,12 @@ label = "bicyclo[2.2.0]hex-1(4)-ene", group = """ -1 * Cs u0 {2,S} {6,S} -2 Cs u0 {1,S} {5,S} -3 Cs u0 {4,S} {6,S} -4 Cs u0 {3,S} {5,S} -5 C u0 {2,S} {4,S} {6,D} -6 C u0 {1,S} {3,S} {5,D} +1 C u0 {2,D} {4,S} {6,S} +2 C u0 {1,D} {3,S} {5,S} +3 * Cs u0 {2,S} {4,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {6,S} +6 Cs u0 {1,S} {5,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1707,11 +1710,11 @@ label = "bicyclo[2.1.0]pent-1(4)-ene", group = """ -1 * C u0 {2,S} {5,S} -2 C u0 {1,S} {4,S} -3 C u0 {4,S} {5,S} -4 C u0 {2,S} {3,S} {5,D} -5 C u0 {1,S} {3,S} {4,D} +1 C u0 {2,D} {3,S} {5,S} +2 C u0 {1,D} {3,S} {4,S} +3 C u0 {1,S} {2,S} +4 * C u0 {2,S} {5,S} +5 C u0 {1,S} {4,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1755,16 +1758,16 @@ label = "tricyclo[4.4.0.0(3.9)]decane", group = """ -1 * Cs u0 {2,S} {6,S} {10,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {4,S} {9,S} -4 Cs u0 {3,S} {5,S} -5 Cs u0 {4,S} {6,S} -6 Cs u0 {1,S} {5,S} {7,S} -7 Cs u0 {6,S} {8,S} -8 Cs u0 {7,S} {9,S} -9 Cs u0 {3,S} {8,S} {10,S} -10 Cs u0 {1,S} {9,S} +1 * Cs u0 {4,S} {5,S} {6,S} +2 Cs u0 {3,S} {5,S} {7,S} +3 Cs u0 {2,S} {6,S} {10,S} +4 Cs u0 {1,S} {8,S} {9,S} +5 Cs u0 {1,S} {2,S} +6 Cs u0 {1,S} {3,S} +7 Cs u0 {2,S} {8,S} +8 Cs u0 {4,S} {7,S} +9 Cs u0 {4,S} {10,S} +10 Cs u0 {3,S} {9,S} """, thermo = ThermoData( Tdata = ([300,400,500,600,800,1000,1500],'K'), @@ -1779,6 +1782,1433 @@ """, ) +entry( + index = 74, + label = "product1", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} +2 Cs u0 {1,S} {3,S} {4,S} +3 Cs u0 {1,S} {2,S} +4 Cd u0 {2,S} {6,D} +5 Cs u0 {1,S} {6,S} +6 * Cd u0 {4,D} {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-5.53,-5.88833,-6.0675,-5.87167,-5.755,-5.22583,-3.91833],'cal/(mol*K)','+|-',[13.695,15.6123,16.4506,15.9745,14.9052,13.0715,9.23303]), + H298 = (33.7772,'kcal/mol','+|-',4.36481), + S298 = (75.9204,'cal/(mol*K)','+|-',29.7929), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product1 from vinylCPD_H library. +Fitted from species product19 from vinylCPD_H library. +Fitted from species product19 from vinylCPD_H library. +Fitted from species product36 from vinylCPD_H library. +Fitted from species product39 from vinylCPD_H library. +Fitted from species pdt24 from C10H11 library. +Fitted from species pdt24 from C10H11 library. +Fitted from species pdt57 from C10H11 library. +Fitted from species biring1 from Fulvene_H library. +Fitted from species prod1 from naphthalene_H library. +Fitted from species prod3 from naphthalene_H library. +Fitted from species prod3 from naphthalene_H library. +""", +) + +entry( + index = 75, + label = "product3", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 * Cs u0 {2,S} {4,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {1,S} {7,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {5,S} {6,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.49,-5.912,-5.48,-4.912,-4.61,-4.122,-3.47],'cal/(mol*K)','+|-',[11.276,13.3805,14.1663,13.3764,12.968,11.469,9.42729]), + H298 = (37.631,'kcal/mol','+|-',6.50583), + S298 = (71.26,'cal/(mol*K)','+|-',32.7404), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product3 from vinylCPD_H library. +Fitted from species product8 from vinylCPD_H library. +Fitted from species product25 from vinylCPD_H library. +Fitted from species pdt7 from C10H11 library. +Fitted from species pdt7 from C10H11 library. +""", +) + +entry( + index = 76, + label = "product23", + group = +""" +1 * Cd u0 {3,S} {4,S} {6,D} +2 Cs u0 {3,S} {5,S} {7,S} +3 Cs u0 {1,S} {2,S} +4 Cs u0 {1,S} {5,S} +5 Cs u0 {2,S} {4,S} +6 Cd u0 {1,D} {7,S} +7 Cs u0 {2,S} {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.785,-6.005,-5.34,-4.815,-4.35,-3.915,-3.05],'cal/(mol*K)','+|-',[8.69809,7.63302,6.62712,5.8579,4.61531,3.60941,2.13015]), + H298 = (71.868,'kcal/mol','+|-',63.5123), + S298 = (58.32,'cal/(mol*K)','+|-',1.69706), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product23 from vinylCPD_H library. +Fitted from species product29 from vinylCPD_H library. +""", +) + +entry( + index = 77, + label = "product25", + group = +""" +1 * Cd u0 {2,S} {4,S} {6,D} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {4,S} +4 Cs u0 {1,S} {3,S} +5 Cs u0 {2,S} {7,S} +6 Cd u0 {1,D} {7,S} +7 Cs u0 {5,S} {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.32,-5.85,-5.4,-4.81,-4.34,-3.92,-3.03],'cal/(mol*K)'), + H298 = (45.173,'kcal/mol'), + S298 = (60.95,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product25 from vinylCPD_H library. +""", +) + +entry( + index = 78, + label = "product29", + group = +""" +1 * Cd u0 {3,D} {5,S} {7,S} +2 Cs u0 {3,S} {4,S} {6,S} +3 Cd u0 {1,D} {2,S} +4 Cs u0 {2,S} {7,S} +5 Cs u0 {1,S} {6,S} +6 Cs u0 {2,S} {5,S} +7 Cs u0 {1,S} {4,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.05,-5.36,-4.88,-4.32,-3.96,-3.61,-2.87],'cal/(mol*K)'), + H298 = (94.073,'kcal/mol'), + S298 = (58.92,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product29 from vinylCPD_H library. +""", +) + +entry( + index = 79, + label = "product34", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cs u0 {1,S} {2,S} +4 Cd u0 {1,S} {6,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {4,D} {7,S} +7 Cd u0 {5,D} {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.38,-4.49,-4.61,-4.23,-4.095,-3.75,-3.51],'cal/(mol*K)','+|-',[1.89346,4.02361,4.97034,5.32536,5.73956,5.79873,8.8756]), + H298 = (41.913,'kcal/mol','+|-',20.8172), + S298 = (62.305,'cal/(mol*K)','+|-',13.2229), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product34 from vinylCPD_H library. +Fitted from species product46 from vinylCPD_H library. +""", +) + +entry( + index = 80, + label = "product36", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} +2 Cs u0 {1,S} {3,S} {4,S} +3 Cs u0 {1,S} {2,S} +4 * Cs u0 {2,S} {6,S} +5 Cs u0 {1,S} {6,S} +6 Cd u0 {4,S} {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.97,-4.68,-4.47,-4.27,-4.21,-3.94,-3.36],'cal/(mol*K)'), + H298 = (32.543,'kcal/mol'), + S298 = (65.1674,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product36 from vinylCPD_H library. +""", +) + +entry( + index = 81, + label = "product42", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 * Cd u0 {1,S} {2,S} +4 Cs u0 {1,S} {6,S} +5 Cd u0 {2,S} {6,D} +6 Cd u0 {4,S} {5,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.48,-3.9,-3.81,-3.6,-3.7,-3.68,-3.44],'cal/(mol*K)'), + H298 = (47.323,'kcal/mol'), + S298 = (66.8874,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product42 from vinylCPD_H library. +""", +) + +entry( + index = 82, + label = "product45", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 * Cd u0 {1,S} {4,D} +4 Cd u0 {2,S} {3,D} +5 Cd u0 {2,S} {7,D} +6 Cs u0 {1,S} {7,S} +7 Cd u0 {5,D} {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-5.23,-4.36,-3.97,-3.6,-3.53,-3.44,-3.16],'cal/(mol*K)'), + H298 = (39.483,'kcal/mol'), + S298 = (62.16,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product45 from vinylCPD_H library. +""", +) + +entry( + index = 83, + label = "product46", + group = +""" +1 * Cd u0 {2,S} {3,S} {4,D} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cs u0 {1,S} {2,S} +4 Cd u0 {1,D} {6,S} +5 Cs u0 {2,S} {7,S} +6 Cd u0 {4,S} {7,D} +7 Cd u0 {5,S} {6,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-5.31,-5.83,-5.92,-5.53,-5.17,-4.71,-3.89],'cal/(mol*K)'), + H298 = (48.433,'kcal/mol'), + S298 = (65.9,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product46 from vinylCPD_H library. +""", +) + +entry( + index = 84, + label = "product46-1", + group = +""" +1 * Cd u0 {2,S} {3,S} {5,D} +2 Cs u0 {1,S} {3,S} {4,S} +3 Cs u0 {1,S} {2,S} +4 Cd u0 {2,S} {7,D} +5 Cd u0 {1,D} {6,S} +6 Cs u0 {5,S} {7,S} +7 Cd u0 {4,D} {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.82,-4.74,-4.65,-4.52,-4.39,-4.28,-4.42],'cal/(mol*K)'), + H298 = (53.563,'kcal/mol'), + S298 = (63.9,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species product46 from vinylCPD_H library. +""", +) + +entry( + index = 85, + label = "pdt8", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {1,S} {9,S} +5 Cs u0 {2,S} {7,S} +6 Cd u0 {2,S} {8,D} +7 Cd u0 {3,D} {5,S} +8 Cd u0 {6,D} {10,S} +9 Cd u0 {4,S} {10,D} +10 Cd u0 {8,S} {9,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.535,-6.635,-6.36,-5.495,-4.605,-3.68,-2.31],'cal/(mol*K)','+|-',[3.13605,3.13605,2.84019,2.426,1.71595,1.18341,0.473366]), + H298 = (13.728,'kcal/mol','+|-',10.9884), + S298 = (54.235,'cal/(mol*K)','+|-',0.296985), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt8 from C10H11 library. +Fitted from species pdt23 from C10H11 library. +""", +) + +entry( + index = 86, + label = "pdt8-1", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 * Cs u0 {2,S} {7,S} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {1,S} {9,D} +7 Cd u0 {3,S} {4,D} +8 Cd u0 {5,D} {10,S} +9 Cd u0 {6,D} {10,S} +10 Cs u0 {8,S} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.31,-5.81,-5.33,-4.69,-3.97,-3.35,-2.88],'cal/(mol*K)'), + H298 = (14.973,'kcal/mol'), + S298 = (52.13,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt8 from C10H11 library. +""", +) + +entry( + index = 87, + label = "pdt8-2", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} +2 * Cs u0 {1,S} {4,S} {5,S} +3 Cd u0 {1,S} {7,D} +4 Cs u0 {2,S} {9,S} +5 Cs u0 {2,S} {7,S} +6 Cd u0 {1,S} {8,D} +7 Cd u0 {3,D} {5,S} +8 Cd u0 {6,D} {10,S} +9 Cd u0 {4,S} {10,D} +10 Cd u0 {8,S} {9,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.3425,-7.0575,-5.85,-4.7975,-3.47,-2.58,-1.35],'cal/(mol*K)','+|-',[4.00405,3.66182,6.7465,8.34184,9.49513,9.23012,7.85553]), + H298 = (6.758,'kcal/mol','+|-',29.8859), + S298 = (51.8325,'cal/(mol*K)','+|-',9.6992), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt8 from C10H11 library. +Fitted from species pdt23 from C10H11 library. +Fitted from species pdt28 from C10H11 library. +Fitted from species pdt29 from C10H11 library. +""", +) + +entry( + index = 88, + label = "pdt10bis", + group = +""" +1 * Cs u0 {2,S} {4,S} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {7,S} +4 Cs u0 {1,S} {8,S} +5 Cd u0 {2,S} {10,D} +6 Cd u0 {1,S} {9,D} +7 Cd u0 {3,S} {8,D} +8 Cd u0 {4,S} {7,D} +9 Cd u0 {6,D} {10,S} +10 Cd u0 {5,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.455,-6.46,-6.15,-5.28,-4.38,-3.47,-2.41],'cal/(mol*K)','+|-',[0.532536,0.946731,1.53844,1.65678,1.53844,1.30176,2.24849]), + H298 = (3.073,'kcal/mol','+|-',13.7744), + S298 = (52.44,'cal/(mol*K)','+|-',1.21622), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt10bis from C10H11 library. +Fitted from species pdt37 from C10H11 library. +""", +) + +entry( + index = 89, + label = "pdt10bis-1", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cs u0 {1,S} {9,S} +4 Cd u0 {1,S} {10,D} +5 Cd u0 {2,S} {8,D} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {9,S} +8 Cd u0 {5,D} {10,S} +9 Cs u0 {3,S} {7,S} +10 Cd u0 {4,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-7.91,-7.26,-6.54,-5.57,-4.35,-3.43,-2.07],'cal/(mol*K)'), + H298 = (7.733,'kcal/mol'), + S298 = (54.59,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt10bis from C10H11 library. +""", +) + +entry( + index = 90, + label = "pdt11", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} +2 Cd u0 {1,S} {4,D} {5,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {2,D} {7,S} +5 Cd u0 {2,S} {10,D} +6 Cs u0 {1,S} {9,S} +7 Cd u0 {4,S} {9,D} +8 Cd u0 {3,D} {10,S} +9 * Cd u0 {6,S} {7,D} +10 Cd u0 {5,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-10.475,-10.72,-10,-8.715,-6.555,-5.06,-3.055],'cal/(mol*K)','+|-',[6.21292,6.62712,5.79873,4.4378,1.71595,0.355024,3.13605]), + H298 = (1.5665,'kcal/mol','+|-',21.2797), + S298 = (58.74,'cal/(mol*K)','+|-',4.18607), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt11 from C10H11 library. +Fitted from species prod4 from naphthalene_H library. +""", +) + +entry( + index = 91, + label = "pdt17", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 * Cs u0 {1,S} {8,S} +3 Cs u0 {1,S} {9,S} +4 Cs u0 {1,S} {7,S} +5 Cd u0 {1,S} {6,D} +6 Cd u0 {5,D} {10,S} +7 Cd u0 {4,S} {8,D} +8 Cd u0 {2,S} {7,D} +9 Cd u0 {3,S} {10,D} +10 Cd u0 {6,S} {9,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.34,-6.73,-6.55,-6.13,-5.34,-4.43,-2.23],'cal/(mol*K)'), + H298 = (14.573,'kcal/mol'), + S298 = (57.37,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt17 from C10H11 library. +""", +) + +entry( + index = 92, + label = "pdt17-1", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cs u0 {1,S} {8,S} +3 Cd u0 {1,S} {7,D} +4 Cd u0 {1,S} {6,D} +5 Cs u0 {1,S} {9,S} +6 * Cd u0 {4,D} {9,S} +7 Cd u0 {3,D} {10,S} +8 Cd u0 {2,S} {10,D} +9 Cs u0 {5,S} {6,S} +10 Cd u0 {7,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.72,-6.82,-6.48,-5.99,-5.19,-4.29,-2.12],'cal/(mol*K)'), + H298 = (14.743,'kcal/mol'), + S298 = (57.75,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt17 from C10H11 library. +""", +) + +entry( + index = 93, + label = "pdt19", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cd u0 {1,S} {3,D} {5,S} +3 * Cd u0 {2,D} {7,S} +4 Cs u0 {1,S} {9,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {10,S} +7 Cd u0 {3,S} {9,D} +8 Cd u0 {5,S} {10,D} +9 Cd u0 {4,S} {7,D} +10 Cd u0 {6,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.98,-7.21,-6.77,-5.84,-4.695,-3.755,-2.135],'cal/(mol*K)','+|-',[2.95853,2.36683,1.77512,1.4201,0.88756,0.650878,0.295853]), + H298 = (2.333,'kcal/mol','+|-',14.9058), + S298 = (51.955,'cal/(mol*K)','+|-',2.95571), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt19 from C10H11 library. +Fitted from species pdt37 from C10H11 library. +""", +) + +entry( + index = 94, + label = "pdt19-1", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cd u0 {1,S} {3,S} {5,D} +3 Cs u0 {2,S} {10,S} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {2,D} {8,S} +6 Cs u0 {1,S} {9,S} +7 * Cd u0 {4,D} {10,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {6,S} {8,D} +10 Cs u0 {3,S} {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.27,-7.7,-6.87,-5.9,-4.53,-3.57,-2.03],'cal/(mol*K)'), + H298 = (7.693,'kcal/mol'), + S298 = (54.74,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt19 from C10H11 library. +""", +) + +entry( + index = 95, + label = "pdt21", + group = +""" +1 Cs u0 {2,S} {4,S} {5,S} +2 Cd u0 {1,S} {3,D} {6,S} +3 Cd u0 {2,D} {8,S} +4 Cs u0 {1,S} {9,S} +5 Cs u0 {1,S} {7,S} +6 Cd u0 {2,S} {7,D} +7 * Cd u0 {5,S} {6,D} +8 Cd u0 {3,S} {9,D} +9 Cd u0 {4,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-7.07,-7.77333,-7.70333,-6.73333,-5.47333,-4.32333,-2.97333],'cal/(mol*K)','+|-',[3.26137,4.03866,3.95722,3.57416,2.7068,2.08753,1.35534]), + H298 = (2.643,'kcal/mol','+|-',4.3516), + S298 = (60.4632,'cal/(mol*K)','+|-',1.24756), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt21 from C10H11 library. +Fitted from species pdt27 from C10H11 library. +Fitted from species pdt32 from C10H11 library. +""", +) + +entry( + index = 96, + label = "pdt21-1", + group = +""" +1 Cd u0 {2,S} {3,S} {6,D} +2 Cs u0 {1,S} {4,S} {5,S} +3 * Cs u0 {1,S} {7,S} +4 Cs u0 {2,S} {8,S} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {1,D} {9,S} +7 Cd u0 {3,S} {5,D} +8 Cd u0 {4,S} {9,D} +9 Cd u0 {6,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.68,-6.81,-6.56,-5.84,-4.8,-3.99,-3.4],'cal/(mol*K)'), + H298 = (6.863,'kcal/mol'), + S298 = (57.6932,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt21 from C10H11 library. +""", +) + +entry( + index = 97, + label = "pdt21-2", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} +2 Cd u0 {1,S} {5,D} {6,S} +3 Cs u0 {1,S} {9,S} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {2,D} {7,S} +6 Cs u0 {2,S} {8,S} +7 * Cd u0 {4,D} {5,S} +8 Cd u0 {6,S} {9,D} +9 Cd u0 {3,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.68,-6.81,-6.56,-5.84,-4.8,-3.99,-3.4],'cal/(mol*K)'), + H298 = (6.863,'kcal/mol'), + S298 = (57.6932,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt21 from C10H11 library. +""", +) + +entry( + index = 98, + label = "pdt21-3", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} +2 Cd u0 {1,S} {4,D} {6,S} +3 Cs u0 {1,S} {8,S} +4 Cd u0 {2,D} {7,S} +5 Cd u0 {1,S} {7,D} +6 Cd u0 {2,S} {9,D} +7 Cd u0 {4,S} {5,D} +8 * Cs u0 {3,S} {9,S} +9 Cd u0 {6,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.67,-8.62,-7.99,-7,-5.42,-4.27,-2.72],'cal/(mol*K)'), + H298 = (2.023,'kcal/mol'), + S298 = (61.7232,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt21 from C10H11 library. +""", +) + +entry( + index = 99, + label = "pdt22", + group = +""" +1 Cd u0 {2,S} {4,S} {5,D} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cd u0 {2,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {1,D} {7,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {5,S} {6,D} +8 * Cd u0 {3,D} {9,S} +9 Cd u0 {4,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-9.63,-9.81,-9.04,-7.82,-5.95,-4.71,-3.23],'cal/(mol*K)'), + H298 = (14.05,'kcal/mol'), + S298 = (60.39,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt22 from C10H11 library. +""", +) + +entry( + index = 100, + label = "pdt26", + group = +""" +1 Cd u0 {2,S} {3,D} {5,S} +2 Cd u0 {1,S} {4,S} {6,D} +3 * Cd u0 {1,D} {8,S} +4 Cs u0 {2,S} {10,S} +5 Cs u0 {1,S} {9,S} +6 Cd u0 {2,D} {7,S} +7 Cd u0 {6,S} {9,D} +8 Cd u0 {3,S} {10,D} +9 Cd u0 {5,S} {7,D} +10 Cd u0 {4,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-9.51,-10.83,-10.38,-9.04,-6.78,-5.2,-2.72],'cal/(mol*K)'), + H298 = (10.33,'kcal/mol'), + S298 = (53.47,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt26 from C10H11 library. +""", +) + +entry( + index = 101, + label = "pdt27", + group = +""" +1 Cd u0 {2,D} {3,S} {5,S} +2 Cd u0 {1,D} {4,S} {6,S} +3 * Cd u0 {1,S} {7,D} +4 Cs u0 {2,S} {8,S} +5 Cs u0 {1,S} {9,S} +6 Cs u0 {2,S} {7,S} +7 Cd u0 {3,D} {6,S} +8 Cd u0 {4,S} {9,D} +9 Cd u0 {5,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.88,-7.18,-6.81,-6.07,-4.85,-4.06,-3.25],'cal/(mol*K)'), + H298 = (6.883,'kcal/mol'), + S298 = (58.0732,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt27 from C10H11 library. +""", +) + +entry( + index = 102, + label = "pdt27-1", + group = +""" +1 Cd u0 {2,D} {3,S} {6,S} +2 Cd u0 {1,D} {4,S} {5,S} +3 Cd u0 {1,S} {9,D} +4 Cs u0 {2,S} {8,S} +5 Cs u0 {2,S} {7,S} +6 Cd u0 {1,S} {7,D} +7 * Cd u0 {5,S} {6,D} +8 Cs u0 {4,S} {9,S} +9 Cd u0 {3,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.57,-4.83,-4.71,-4.26,-4,-3.54,-3.01],'cal/(mol*K)'), + H298 = (-2.777,'kcal/mol'), + S298 = (59.5532,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt27 from C10H11 library. +""", +) + +entry( + index = 103, + label = "pdt29", + group = +""" +1 * Cd u0 {2,S} {4,D} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 Cs u0 {2,S} {7,S} +4 Cd u0 {1,D} {8,S} +5 Cs u0 {2,S} {9,S} +6 Cd u0 {1,S} {7,D} +7 Cd u0 {3,S} {6,D} +8 Cd u0 {4,S} {10,D} +9 Cs u0 {5,S} {10,S} +10 Cd u0 {8,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.56,-9.04,-8.6,-7.5,-5.91,-4.62,-2.75],'cal/(mol*K)'), + H298 = (0.693,'kcal/mol'), + S298 = (56.96,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt29 from C10H11 library. +""", +) + +entry( + index = 104, + label = "pdt29-1", + group = +""" +1 Cs u0 {2,S} {5,S} {6,S} +2 Cd u0 {1,S} {3,D} {4,S} +3 Cd u0 {2,D} {8,S} +4 Cd u0 {2,S} {7,D} +5 Cs u0 {1,S} {9,S} +6 Cs u0 {1,S} {7,S} +7 Cd u0 {4,D} {6,S} +8 * Cs u0 {3,S} {10,S} +9 Cd u0 {5,S} {10,D} +10 Cd u0 {8,S} {9,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.57,-7.23,-7.07,-6.34,-5.29,-4.34,-3.43],'cal/(mol*K)'), + H298 = (6.033,'kcal/mol'), + S298 = (53.24,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt29 from C10H11 library. +""", +) + +entry( + index = 105, + label = "pdt29-2", + group = +""" +1 * Cs u0 {2,S} {3,S} {6,S} +2 Cd u0 {1,S} {4,S} {5,D} +3 Cs u0 {1,S} {8,S} +4 Cd u0 {2,S} {9,D} +5 Cd u0 {2,D} {7,S} +6 Cs u0 {1,S} {7,S} +7 Cs u0 {5,S} {6,S} +8 Cd u0 {3,S} {10,D} +9 Cd u0 {4,D} {10,S} +10 Cd u0 {8,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.56,-9.04,-8.6,-7.5,-5.91,-4.62,-2.75],'cal/(mol*K)'), + H298 = (3.993,'kcal/mol'), + S298 = (56.96,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt29 from C10H11 library. +""", +) + +entry( + index = 106, + label = "pdt30", + group = +""" +1 Cs u0 {2,S} {3,S} {5,S} +2 Cd u0 {1,S} {4,S} {6,D} +3 Cs u0 {1,S} {8,S} +4 Cd u0 {2,S} {9,D} +5 Cd u0 {1,S} {7,D} +6 Cd u0 {2,D} {7,S} +7 Cd u0 {5,D} {6,S} +8 * Cd u0 {3,S} {10,D} +9 Cd u0 {4,D} {10,S} +10 Cd u0 {8,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-10.84,-11.12,-10.33,-8.95,-6.62,-4.99,-2.8],'cal/(mol*K)'), + H298 = (14.29,'kcal/mol'), + S298 = (58.23,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt30 from C10H11 library. +""", +) + +entry( + index = 107, + label = "pdt31", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cd u0 {1,S} {3,D} {5,S} +3 * Cd u0 {2,D} {9,S} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {2,S} {7,D} +6 Cs u0 {1,S} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {4,D} {10,S} +9 Cd u0 {3,S} {10,D} +10 Cd u0 {8,S} {9,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-10.94,-11.19,-10.38,-8.99,-6.63,-5,-2.79],'cal/(mol*K)'), + H298 = (11.73,'kcal/mol'), + S298 = (57.98,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt31 from C10H11 library. +""", +) + +entry( + index = 108, + label = "pdt32", + group = +""" +1 Cd u0 {2,S} {4,D} {5,S} +2 Cs u0 {1,S} {3,S} {6,S} +3 Cs u0 {2,S} {7,S} +4 Cd u0 {1,D} {8,S} +5 Cd u0 {1,S} {7,D} +6 Cd u0 {2,S} {9,D} +7 * Cd u0 {3,S} {5,D} +8 Cs u0 {4,S} {9,S} +9 Cd u0 {6,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.91,-7.09,-6.83,-6.08,-4.95,-4.08,-3.42],'cal/(mol*K)'), + H298 = (5.483,'kcal/mol'), + S298 = (58.2132,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt32 from C10H11 library. +""", +) + +entry( + index = 109, + label = "pdt32-1", + group = +""" +1 Cs u0 {2,S} {3,S} {6,S} +2 Cs u0 {1,S} {4,S} {5,S} +3 Cs u0 {1,S} {7,S} +4 Cd u0 {2,S} {8,D} +5 Cd u0 {2,S} {7,D} +6 Cd u0 {1,S} {9,D} +7 * Cd u0 {3,S} {5,D} +8 Cd u0 {4,D} {9,S} +9 Cd u0 {6,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-7.78,-6.1,-4.92,-3.65,-2.41,-1.62,-0.77],'cal/(mol*K)'), + H298 = (-15.727,'kcal/mol'), + S298 = (49.8332,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt32 from C10H11 library. +""", +) + +entry( + index = 110, + label = "pdt32-2", + group = +""" +1 Cs u0 {2,S} {4,S} {6,S} +2 Cd u0 {1,S} {3,D} {5,S} +3 Cd u0 {2,D} {7,S} +4 Cs u0 {1,S} {7,S} +5 Cd u0 {2,S} {9,D} +6 Cd u0 {1,S} {8,D} +7 Cs u0 {3,S} {4,S} +8 * Cd u0 {6,D} {9,S} +9 Cd u0 {5,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.9,-8.9,-8.26,-7.24,-5.57,-4.36,-2.74],'cal/(mol*K)'), + H298 = (3.693,'kcal/mol'), + S298 = (61.9332,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt32 from C10H11 library. +""", +) + +entry( + index = 111, + label = "pdt35", + group = +""" +1 Cd u0 {2,D} {3,S} {6,S} +2 Cd u0 {1,D} {4,S} {5,S} +3 * Cs u0 {1,S} {8,S} +4 Cd u0 {2,S} {9,D} +5 Cd u0 {2,S} {7,D} +6 Cs u0 {1,S} {7,S} +7 Cd u0 {5,D} {6,S} +8 Cd u0 {3,S} {10,D} +9 Cd u0 {4,D} {10,S} +10 Cd u0 {8,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.52,-7.11,-6.7,-5.92,-4.93,-4.1,-2.95],'cal/(mol*K)'), + H298 = (8.12,'kcal/mol'), + S298 = (54.6,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt35 from C10H11 library. +""", +) + +entry( + index = 112, + label = "pdt37", + group = +""" +1 Cd u0 {2,S} {4,D} {6,S} +2 Cs u0 {1,S} {3,S} {5,S} +3 * Cd u0 {2,S} {10,D} +4 Cd u0 {1,D} {7,S} +5 Cs u0 {2,S} {8,S} +6 Cs u0 {1,S} {9,S} +7 Cs u0 {4,S} {10,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {6,S} {8,D} +10 Cd u0 {3,D} {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.74,-6.32,-5.65,-4.95,-3.99,-3.38,-2.69],'cal/(mol*K)'), + H298 = (2.193,'kcal/mol'), + S298 = (48.91,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt37 from C10H11 library. +""", +) + +entry( + index = 113, + label = "pdt38", + group = +""" +1 * Cd u0 {2,S} {3,S} {4,D} +2 Cd u0 {1,S} {5,D} {6,S} +3 Cs u0 {1,S} {8,S} +4 Cd u0 {1,D} {7,S} +5 Cd u0 {2,D} {10,S} +6 Cs u0 {2,S} {9,S} +7 Cd u0 {4,S} {10,D} +8 Cd u0 {3,S} {9,D} +9 Cd u0 {6,S} {8,D} +10 Cd u0 {5,S} {7,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-10.4,-11.67,-11.09,-9.63,-7.17,-5.47,-2.85],'cal/(mol*K)'), + H298 = (-17.82,'kcal/mol'), + S298 = (53.93,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt38 from C10H11 library. +""", +) + +entry( + index = 114, + label = "pdt38-1", + group = +""" +1 Cb u0 {2,B} {4,B} {5,S} +2 Cb u0 {1,B} {3,S} {6,B} +3 * Cs u0 {2,S} {8,S} +4 Cb u0 {1,B} {10,B} +5 Cs u0 {1,S} {7,S} +6 Cb u0 {2,B} {9,B} +7 Cd u0 {5,S} {8,D} +8 Cd u0 {3,S} {7,D} +9 Cb u0 {6,B} {10,B} +10 Cb u0 {4,B} {9,B} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-1.68,-1.73,-1.85,-1.91,-2.19,-2.39,-2.51],'cal/(mol*K)'), + H298 = (2.84,'kcal/mol'), + S298 = (35.91,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species pdt38 from C10H11 library. +""", +) + +entry( + index = 115, + label = "INDENE", + group = +""" +1 Cd u0 {2,S} {4,S} {5,D} +2 Cd u0 {1,S} {3,D} {6,S} +3 * Cd u0 {2,D} {9,S} +4 Cd u0 {1,S} {7,D} +5 Cd u0 {1,D} {8,S} +6 Cs u0 {2,S} {7,S} +7 Cd u0 {4,D} {6,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {3,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.18,-9.06,-8.74,-7.88,-6.6,-5.53,-4.33],'cal/(mol*K)'), + H298 = (-18.19,'kcal/mol'), + S298 = (60.02,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species INDENE from C10H11 library. +""", +) + +entry( + index = 116, + label = "INDENE-1", + group = +""" +1 Cd u0 {2,D} {3,S} {5,S} +2 Cd u0 {1,D} {4,S} {6,S} +3 * Cd u0 {1,S} {8,D} +4 Cd u0 {2,S} {9,D} +5 Cs u0 {1,S} {7,S} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {5,S} {6,D} +8 Cd u0 {3,D} {9,S} +9 Cd u0 {4,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-8.18,-9.06,-8.74,-7.88,-6.6,-5.53,-4.33],'cal/(mol*K)'), + H298 = (-18.19,'kcal/mol'), + S298 = (60.02,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species INDENE from C10H11 library. +""", +) + +entry( + index = 117, + label = "2HINDENE", + group = +""" +1 Cd u0 {2,S} {5,S} {6,D} +2 Cd u0 {1,S} {3,S} {4,D} +3 * Cd u0 {2,S} {8,D} +4 Cd u0 {2,D} {7,S} +5 Cd u0 {1,S} {9,D} +6 Cd u0 {1,D} {7,S} +7 Cs u0 {4,S} {6,S} +8 Cd u0 {3,D} {9,S} +9 Cd u0 {5,D} {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-4.49,-4.75,-4.62,-4.45,-4.55,-4.28,-4.48],'cal/(mol*K)'), + H298 = (-0.61,'kcal/mol'), + S298 = (58.88,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species 2HINDENE from C10H11 library. +""", +) + +entry( + index = 118, + label = "prod2", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 * Cs u0 {1,S} {8,S} +3 Cd u0 {1,S} {6,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {1,S} {7,D} +6 Cd u0 {3,D} {10,S} +7 Cd u0 {5,D} {9,S} +8 Cd u0 {2,S} {10,D} +9 Cd u0 {4,D} {7,S} +10 Cd u0 {6,S} {8,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.54,-7.38,-7.43,-7.04,-6.22,-5.38,-3.12],'cal/(mol*K)'), + H298 = (3.583,'kcal/mol'), + S298 = (59.28,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species prod2 from naphthalene_H library. +""", +) + +entry( + index = 119, + label = "prod2-1", + group = +""" +1 Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cd u0 {1,S} {7,D} +3 Cd u0 {1,S} {9,D} +4 Cd u0 {1,S} {8,D} +5 Cd u0 {1,S} {6,D} +6 * Cd u0 {5,D} {8,S} +7 Cd u0 {2,D} {10,S} +8 Cd u0 {4,D} {6,S} +9 Cd u0 {3,D} {10,S} +10 Cs u0 {7,S} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-5.98,-5.93,-5.62,-5.32,-5,-4.36,-3.36],'cal/(mol*K)'), + H298 = (11.133,'kcal/mol'), + S298 = (57.08,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species prod2 from naphthalene_H library. +""", +) + +entry( + index = 120, + label = "prod4", + group = +""" +1 Cd u0 {2,S} {5,D} {6,S} +2 Cs u0 {1,S} {3,S} {4,S} +3 * Cd u0 {2,S} {8,D} +4 Cd u0 {2,S} {10,D} +5 Cd u0 {1,D} {7,S} +6 Cd u0 {1,S} {9,D} +7 Cs u0 {5,S} {8,S} +8 Cd u0 {3,D} {7,S} +9 Cd u0 {6,D} {10,S} +10 Cd u0 {4,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-7.57,-7.86,-7.37,-6.54,-5.25,-4.39,-3.88],'cal/(mol*K)'), + H298 = (-1.957,'kcal/mol'), + S298 = (55.67,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species prod4 from naphthalene_H library. +""", +) + +entry( + index = 121, + label = "prod4-1", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} +2 Cs u0 {1,S} {5,S} {6,S} +3 Cd u0 {1,S} {8,D} +4 Cd u0 {1,S} {9,D} +5 Cd u0 {2,S} {10,D} +6 Cd u0 {2,S} {7,D} +7 Cd u0 {6,D} {8,S} +8 Cd u0 {3,D} {7,S} +9 Cd u0 {4,D} {10,S} +10 Cd u0 {5,D} {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-10.33,-8.08,-6.33,-4.9,-3.09,-2.2,-1.2],'cal/(mol*K)'), + H298 = (-22.037,'kcal/mol'), + S298 = (49.84,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species prod4 from naphthalene_H library. +""", +) + +entry( + index = 122, + label = "naphthalene", + group = +""" +1 Cd u0 {2,S} {4,D} {6,S} +2 Cd u0 {1,S} {3,S} {5,D} +3 Cd u0 {2,S} {7,D} +4 Cd u0 {1,D} {9,S} +5 Cd u0 {2,D} {8,S} +6 Cd u0 {1,S} {10,D} +7 * Cd u0 {3,D} {10,S} +8 Cd u0 {5,S} {9,D} +9 Cd u0 {4,S} {8,D} +10 Cd u0 {6,D} {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-7.54,-8.82,-8.92,-8.3,-7.22,-5.66,-4.34],'cal/(mol*K)'), + H298 = (-41.44,'kcal/mol'), + S298 = (59.79,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species naphthalene from naphthalene_H library. +""", +) + +entry( + index = 123, + label = "naphthalene-1", + group = +""" +1 Cbf u0 {2,B} {3,B} {4,B} +2 Cbf u0 {1,B} {5,B} {6,B} +3 Cb u0 {1,B} {9,B} +4 Cb u0 {1,B} {8,B} +5 Cb u0 {2,B} {10,B} +6 * Cb u0 {2,B} {7,B} +7 Cb u0 {6,B} {8,B} +8 Cb u0 {4,B} {7,B} +9 Cb u0 {3,B} {10,B} +10 Cb u0 {5,B} {9,B} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([-6.79295e-15,0,-1.35859e-14,-6.79295e-15,0,1.35859e-14,-1.35859e-14],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (-2.75,'cal/(mol*K)'), + ), + shortDesc = u"""Fitted from thermo library values""", + longDesc = +u""" +Fitted from species naphthalene from naphthalene_H library. +""", +) + tree( """ L1: PolycyclicRing @@ -1854,6 +3284,56 @@ L2: bicyclo[2.1.0]pent-1(4)-ene L2: bicyclo[2.1.0]pent-2-ene L2: tricyclo[4.4.0.0(3.9)]decane + L2: product1 + L2: product3 + L2: product23 + L2: product25 + L2: product29 + L2: product34 + L2: product36 + L2: product42 + L2: product45 + L2: product46 + L2: product46-1 + L2: pdt8 + L2: pdt8-1 + L2: pdt8-2 + L2: pdt10bis + L2: pdt10bis-1 + L2: pdt11 + L2: pdt17 + L2: pdt17-1 + L2: pdt19 + L2: pdt19-1 + L2: pdt21 + L2: pdt21-1 + L2: pdt21-2 + L2: pdt21-3 + L2: pdt22 + L2: pdt26 + L2: pdt27 + L2: pdt27-1 + L2: pdt29 + L2: pdt29-1 + L2: pdt29-2 + L2: pdt30 + L2: pdt31 + L2: pdt32 + L2: pdt32-1 + L2: pdt32-2 + L2: pdt35 + L2: pdt37 + L2: pdt38 + L2: pdt38-1 + L2: INDENE + L2: INDENE-1 + L2: 2HINDENE + L2: prod2 + L2: prod2-1 + L2: prod4 + L2: prod4-1 + L2: naphthalene + L2: naphthalene-1 """ ) diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index 06117e579e..9ef31c11a3 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -24,6 +24,56 @@ u""" """, + rank = 10, +) + + +entry( + index = 96, + label = "Aromatic", + group = +""" +1 * Cb u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""Aromatic""", + longDesc = +u""" +Ring correction is zero because RMG uses Cb group corrections instead in the case of a ring containing Cb bonds +""", + rank = 1, +) + + +entry( + index = 96, + label = "Benzene", + group = +""" +1 Cb u0 {2,B} {6,B} +2 Cb u0 {1,B} {3,B} +3 Cb u0 {2,B} {4,B} +4 Cb u0 {3,B} {5,B} +5 Cb u0 {4,B} {6,B} +6 Cb u0 {1,B} {5,B} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""Aromatic""", + longDesc = +u""" +Ring correction is zero because RMG uses Cb group corrections instead in the case of a ring containing Cb bonds +""", + rank = 1, ) entry( @@ -3664,6 +3714,8 @@ tree( """ L1: Ring + L2: Aromatic + L3: Benzene L2: ThreeMember L3: Cyclopropane L3: Cyclopropene