diff --git a/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Vermie_2021/dictionary.txt b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Vermie_2021/dictionary.txt new file mode 100644 index 0000000000..4440c0323b --- /dev/null +++ b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Vermie_2021/dictionary.txt @@ -0,0 +1,830 @@ +rxn_0_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_0_product_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_1_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_1_product_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_2_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_2_product_0 +1 O u0 p2 c0 {2,D} +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 u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {10,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 {6,S} + +rxn_2_product_1 +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +rxn_3_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_3_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {6,D} +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 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_4_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_4_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {6,D} +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 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_5_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {6,D} +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 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_5_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} + +rxn_5_product_1 +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +rxn_6_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_6_product_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {2,S} {6,D} {13,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 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +rxn_7_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_7_product_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {2,S} {6,D} {13,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 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +rxn_8_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {9,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {2,S} {6,D} {13,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 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +rxn_8_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {6,S} {9,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {2,S} {6,D} {11,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {7,S} + +rxn_8_product_1 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +rxn_9_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_9_product_0 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u2 p0 c0 {5,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +rxn_10_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_10_product_0 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u2 p0 c0 {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +rxn_11_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_11_product_0 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +4 C u2 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +rxn_12_reactant_0 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u2 p0 c0 {5,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +rxn_12_product_0 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +rxn_12_product_1 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +rxn_13_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_13_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 O u0 p2 c0 {6,D} +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} + +rxn_13_product_1 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +rxn_14_reactant_0 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 O u0 p2 c0 {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 H u0 p0 c0 {6,S} + +rxn_14_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 O u0 p2 c0 {6,D} +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} + +rxn_14_product_1 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +rxn_15_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,S} +9 H u0 p0 c0 {2,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 {7,S} + +rxn_15_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {6,D} +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 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +rxn_16_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,S} +9 H u0 p0 c0 {2,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 {7,S} + +rxn_16_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 O u0 p2 c0 {3,D} +5 C u0 p0 c0 {3,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {7,D} {13,S} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} + +rxn_17_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {6,D} +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 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +rxn_17_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 O u0 p2 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,S} {6,D} +5 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {7,S} {12,S} +7 C u0 p0 c0 {6,S} {8,D} {13,S} +8 C u0 p0 c0 {2,S} {7,D} {14,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,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 {8,S} + +rxn_18_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {6,D} +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 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +rxn_18_product_0 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {2,S} {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 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +rxn_18_product_1 +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +rxn_19_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,S} +9 H u0 p0 c0 {2,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 {7,S} + +rxn_19_product_0 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u2 p0 c0 {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +rxn_20_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,S} +9 H u0 p0 c0 {2,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 {7,S} + +rxn_20_product_0 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +4 C u2 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,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 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +rxn_21_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,S} +9 H u0 p0 c0 {2,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 {7,S} + +rxn_21_product_0 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 O u0 p2 c0 {5,S} {8,S} +8 C u2 p0 c0 {3,S} {7,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 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +rxn_22_reactant_0 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 O u0 p2 c0 {5,S} {8,S} +8 C u2 p0 c0 {3,S} {7,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 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +rxn_22_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 O u0 p2 c0 {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {3,S} {6,D} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +rxn_23_reactant_0 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +4 C u2 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {8,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 O u0 p2 c0 {3,S} {6,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 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +rxn_23_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 O u0 p2 c0 {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {8,D} +7 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +8 C u0 p0 c0 {3,S} {6,D} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} + +rxn_24_reactant_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {8,S} +7 O u0 p2 c0 {6,D} +8 C u0 p0 c0 {6,S} {12,S} {13,S} {14,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 {8,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {8,S} + +rxn_24_product_0 +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 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {5,T} {12,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 {6,S} + +rxn_24_product_1 +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +rxn_25_reactant_0 +multiplicity 3 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 O u0 p2 c0 {5,S} {8,S} +8 C u2 p0 c0 {3,S} {7,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 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +rxn_25_product_0 +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {7,S} +5 O u0 p2 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +rxn_25_product_1 +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + diff --git a/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Vermie_2021/reactions.py b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Vermie_2021/reactions.py new file mode 100644 index 0000000000..77d288fcee --- /dev/null +++ b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Vermie_2021/reactions.py @@ -0,0 +1,203 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Non Pdep Kientic Library Furfuryl 2023" +shortDesc = "Thermal decomposition of furans with oxygenated substituents: A combined experimental and quantum chemical study" +longDesc = """ +Florence H. Vermeire,Jiuzhong Yang,Chuangchuang Cao,Zhongkai Liu,Guy B. Marin,Kevin M. Van Geem +""" +autoGenerated=False +entry( + index = 0, + label = "rxn_0_reactant_0 <=> rxn_0_product_0", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(4.5e+07,'1/s'), n=1.8, Ea=(311.29,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +#rmg cannot distinguish between cis and trans, rxn0 and rxn1 are duplicates for rmg +entry( + index = 1, + label = "rxn_1_reactant_0 <=> rxn_1_product_0", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(2.3e+08,'1/s'), n=1.58, Ea=(320.08,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 2, + label = "rxn_2_reactant_0 <=> rxn_2_product_0 + rxn_2_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2e+09,'1/s'), n=1.36, Ea=(324.26,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 3, + label = "rxn_3_reactant_0 <=> rxn_3_product_0", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(2.4e+07,'1/s'), n=1.49, Ea=(223.01,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +#rmg cannot distinguish between cis and trans, rxn3 and rxn4 are duplicates for rmg +entry( + index = 4, + label = "rxn_4_reactant_0 <=> rxn_4_product_0", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(390000,'1/s'), n=2, Ea=(223.84,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 5, + label = "rxn_5_reactant_0 <=> rxn_5_product_0 + rxn_5_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+08,'1/s'), n=1.44, Ea=(161.5,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 6, + label = "rxn_6_reactant_0 <=> rxn_6_product_0", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(1.8e+12,'1/s'), n=-0.31, Ea=(70.71,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +#rmg cannot distinguish between cis and trans, rxn6 and rxn7 are duplicates for rmg +entry( + index = 7, + label = "rxn_7_reactant_0 <=> rxn_7_product_0", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(9.6e+09,'1/s'), n=0.26, Ea=(74.89,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 8, + label = "rxn_8_reactant_0 <=> rxn_8_product_0 + rxn_8_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.2e+09,'1/s'), n=1.19, Ea=(294.97,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 9, + label = "rxn_9_reactant_0 <=> rxn_9_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.1e+10,'1/s'), n=0.98, Ea=(276.14,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 10, + label = "rxn_10_reactant_0 <=> rxn_10_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.4e+11,'1/s'), n=0.68, Ea=(293.72,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 11, + label = "rxn_11_reactant_0 <=> rxn_11_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.5e+06,'1/s'), n=1.92, Ea=(283.26,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 12, + label = "rxn_12_reactant_0 <=> rxn_12_product_0 + rxn_12_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+12,'1/s'), n=0.79, Ea=(119.24,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 13, + label = "rxn_13_reactant_0 <=> rxn_13_product_0 + rxn_13_product_1", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(7900,'1/s'), n=2.58, Ea=(329.7,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +#rmg cannot distinguish between cis and trans, rxn13 and rxn14 are duplicates for rmg +entry( + index = 14, + label = "rxn_14_reactant_0 <=> rxn_14_product_0 + rxn_14_product_1", + degeneracy = 1.0, + duplicate=True, + kinetics = Arrhenius(A=(150000,'1/s'), n=2.16, Ea=(337.23,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 15, + label = "rxn_15_reactant_0 <=> rxn_15_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.7e+11,'1/s'), n=0.9, Ea=(284.51,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 16, + label = "rxn_16_reactant_0 <=> rxn_16_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.6e+06,'1/s'), n=2.17, Ea=(325.52,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 17, + label = "rxn_17_reactant_0 <=> rxn_17_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4e+15,'1/s'), n=-0.67, Ea=(5.86,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 18, + label = "rxn_18_reactant_0 <=> rxn_18_product_0 + rxn_18_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(6.6e+14,'1/s'), n=-0.4, Ea=(172.38,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 19, + label = "rxn_19_reactant_0 <=> rxn_19_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+11,'1/s'), n=0.76, Ea=(316.73,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 20, + label = "rxn_20_reactant_0 <=> rxn_20_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.7e+10,'1/s'), n=1.05, Ea=(307.94,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 21, + label = "rxn_21_reactant_0 <=> rxn_21_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.3e+12,'1/s'), n=0.43, Ea=(292.04,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 22, + label = "rxn_22_reactant_0 <=> rxn_22_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.4e+10,'1/s'), n=0.72, Ea=(33.05,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 23, + label = "rxn_23_reactant_0 <=> rxn_23_product_0", + degeneracy = 1.0, + kinetics = Arrhenius(A=(8.1e+11,'1/s'), n=0.17, Ea=(32.22,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 24, + label = "rxn_24_reactant_0 <=> rxn_24_product_0 + rxn_24_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(9.4e+11,'1/s'), n=0.72, Ea=(185.35,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + +entry( + index = 25, + label = "rxn_25_reactant_0 <=> rxn_25_product_0 + rxn_25_product_1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+12,'1/s'), n=0.67, Ea=(122.17,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K')), +) + diff --git a/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Xing_2021/dictionary.txt b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Xing_2021/dictionary.txt new file mode 100644 index 0000000000..40b837d0d4 --- /dev/null +++ b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Xing_2021/dictionary.txt @@ -0,0 +1,254 @@ +OCC1=CC=CO1 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +O1C[C]C=C1CO +multiplicity 3 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u2 p0 c0 {2,S} {4,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 O u0 p2 c0 {6,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +OCC1=CC[C]O1 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u2 p0 c0 {5,S} {7,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +OCC1[C]C=CO1 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +4 C u2 p0 c0 {3,S} {5,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +OCC1[C]OC=C1 +multiplicity 3 +1 O u0 p2 c0 {2,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {11,S} +4 C u2 p0 c0 {3,S} {5,S} +5 O u0 p2 c0 {4,S} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {3,S} {6,D} {13,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 {6,S} +13 H u0 p0 c0 {7,S} + +O=CC=CC=CO +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {5,D} {7,S} {12,S} +7 O u0 p2 c0 {6,S} {13,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 {7,S} + +C=C=CC(=O)CO +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 O u0 p2 c0 {4,D} +6 C u0 p0 c0 {4,S} {7,S} {11,S} {12,S} +7 O u0 p2 c0 {6,S} {13,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 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +C=C=CCO +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 O u0 p2 c0 {4,S} {11,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 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +C#CCCO +1 C u0 p0 c0 {2,T} {6,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +5 O u0 p2 c0 {4,S} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +O=C=CO +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 O u0 p2 c0 {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +C=C=C +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +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} + +C#CC +1 C u0 p0 c0 {2,T} {4,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +C#CCO +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +4 O u0 p2 c0 {3,S} {8,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 {4,S} + +O=C=C +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} + +OCC#C +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,S} + +O=CC=C=CCO +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 O u0 p2 c0 {6,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +O=CC=C=C=C +1 O u0 p2 c0 {2,D} +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,D} +5 C u0 p0 c0 {4,D} {6,D} +6 C u0 p0 c0 {5,D} {9,S} {10,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} + +O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +O1C=CC(CO)=C1 +1 O u0 p2 c0 {2,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,S} {7,D} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 O u0 p2 c0 {5,S} {12,S} +7 C u0 p0 c0 {1,S} {4,D} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +O1C=CC=CC1(O) +1 O u0 p2 c0 {2,S} {6,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 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {12,S} +7 O u0 p2 c0 {6,S} {13,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 {7,S} + diff --git a/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Xing_2021/reactions.py b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Xing_2021/reactions.py new file mode 100644 index 0000000000..8d3758c8f8 --- /dev/null +++ b/input/kinetics/libraries/2FFOH_unimolecular_decomposition_Xing_2021/reactions.py @@ -0,0 +1,179 @@ +#!/usr/bin/env python +# encoding: utf-8 + +# Comment: pairs of forward and reverse rxns: 0+5, 1+13, 2+15,3+20, 6+7, 16+17 + +name = "2FFOH_Xing_2021_ab_initio_unimolecular_decomp" +shortDesc = "Ab initio and kinetics study of the thermal unimolecular decomposition of 2-furfuryl alcohol" +longDesc = """ +Xing, Lili et al. +""" +autoGenerated=False +entry( + index = 0, + label = "OCC1=CC=CO1 <=> O1C[C]C=C1CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.42e+11,'1/s'), n=0.57, Ea=(69322,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 1, + label = "OCC1=CC=CO1 <=> OCC1=CC[C]O1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.88e+10,'1/s'), n=0.85, Ea=(65028,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 2, + label = "OCC1=CC=CO1 <=> OCC1[C]C=CO1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+07,'1/s'), n=1.62, Ea=(67537,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 3, + label = "OCC1=CC=CO1 <=> OCC1[C]OC=C1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.09e+08,'1/s'), n=1.02, Ea=(73630,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 4, + label = "OCC1=CC=CO1 <=> O=CC=CC=CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.86e+09,'1/s'), n=1.1, Ea=(75842,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +#backward rxn to rxn_0 +# entry( +# index = 5, +# label = "O1C[C]C=C1CO <=> OCC1=CC=CO1", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(5.71e+11,'1/s'), n=0.36, Ea=(11916,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +# ) + +entry( + index = 6, + label = "O1C[C]C=C1CO <=> C=C=CC(=O)CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.16e+10,'1/s'), n=0.3, Ea=(428,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +#backward rxn to rxn_6 +# entry( +# index = 7, +# label = "C=C=CC(=O)CO <=> O1C[C]C=C1CO", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(1.8e+15,'1/s'), n=-0.96, Ea=(37201,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +# ) + +entry( + index = 8, + label = "C=C=CC(=O)CO <=> C=C=CCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.4e+14,'1/s'), n=0.51, Ea=(92740,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 9, + label = "C=C=CC(=O)CO <=> C#CCCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.65e+16,'1/s'), n=-0.81, Ea=(86328,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 10, + label = "C=C=CC(=O)CO <=> O=C=CO + C=C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.5e+13,'1/s'), n=-0.11, Ea=(68683,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 11, + label = "C=C=CC(=O)CO <=> O=C=CO + C#CC", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.46e+13,'1/s'), n=-0.52, Ea=(58922,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 12, + label = "C=C=CC(=O)CO <=> C#CCO + O=C=C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.37e+13,'1/s'), n=-0.46, Ea=(84702,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +#backward rxn to rxn_1 +# entry( +# index = 13, +# label = "OCC1=CC[C]O1 <=> OCC1=CC=CO1", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(3.99e+11,'1/s'), n=0.38, Ea=(10103,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +# ) + +entry( + index = 14, + label = "OCC1=CC[C]O1 <=> O=C=C + OCC#C", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.04e+11,'1/s'), n=0.85, Ea=(30834,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +#backward rxn to rxn_2 +# entry( +# index = 15, +# label = "OCC1[C]C=CO1 <=> OCC1=CC=CO1", +# degeneracy = 1.0, +# reversible = True, +# kinetics = Arrhenius(A=(5.77e+13,'1/s'), n=-0.16, Ea=(10764,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +# ) + +entry( + index = 16, + label = "OCC1[C]C=CO1 <=> O=CC=C=CCO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(1.01e+15,'1/s'), n=-0.4, Ea=(2480,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +#backward rxn to rxn_16 +# entry( +# index = 17, +# label = "O=CC=C=CCO <=> OCC1[C]C=CO1", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(2.61e+07,'1/s'), n=1.14, Ea=(30068,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +# ) + +entry( + index = 18, + label = "O=CC=C=CCO <=> C#CCCO + CO", + degeneracy = 1.0, + kinetics = Arrhenius(A=(5.86e+07,'1/s'), n=1.65, Ea=(43984,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 19, + label = "O=CC=C=CCO <=> O=CC=C=C=C + O", + degeneracy = 1.0, + kinetics = Arrhenius(A=(4.03e+07,'1/s'), n=1.46, Ea=(63881,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +#backward rxn to rxn_3 +# entry( +# index = 20, +# label = "OCC1[C]OC=C1 <=> OCC1=CC=CO1", +# degeneracy = 1.0, +# kinetics = Arrhenius(A=(2.96e+13,'1/s'), n=-0.5, Ea=(17187,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +# ) + +entry( + index = 21, + label = "OCC1[C]OC=C1 <=> O1C=CC(CO)=C1", + degeneracy = 1.0, + kinetics = Arrhenius(A=(2.83e+13,'1/s'), n=-0.07, Ea=(8993,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) + +entry( + index = 22, + label = "O=CC=CC=CO <=> O1C=CC=CC1(O)", + degeneracy = 1.0, + kinetics = Arrhenius(A=(3.73e+09,'1/s'), n=0.41, Ea=(13573,'kcal/mol'), T0=(1,'K'), Tmin=(500,'K'), Tmax=(2000,'K')), +) +