From b789d4ca713ad25a77fc3d92335d4ddd53f3b2f3 Mon Sep 17 00:00:00 2001 From: Zachary Buras Date: Wed, 20 Jul 2016 14:34:39 -0400 Subject: [PATCH 1/2] Chernov and Narayanswamy kinetic and thermo libraries --- .../kinetics/libraries/Chernov/dictionary.txt | 1359 ++ input/kinetics/libraries/Chernov/reactions.py | 13939 ++++++++++++++++ .../libraries/Narayanaswamy/dictionary.txt | 2406 +++ .../libraries/Narayanaswamy/reactions.py | 10858 ++++++++++++ input/thermo/libraries/Chernov.py | 3251 ++++ input/thermo/libraries/Narayanaswamy.py | 5684 +++++++ 6 files changed, 37497 insertions(+) create mode 100644 input/kinetics/libraries/Chernov/dictionary.txt create mode 100644 input/kinetics/libraries/Chernov/reactions.py create mode 100644 input/kinetics/libraries/Narayanaswamy/dictionary.txt create mode 100644 input/kinetics/libraries/Narayanaswamy/reactions.py create mode 100644 input/thermo/libraries/Chernov.py create mode 100644 input/thermo/libraries/Narayanaswamy.py diff --git a/input/kinetics/libraries/Chernov/dictionary.txt b/input/kinetics/libraries/Chernov/dictionary.txt new file mode 100644 index 0000000000..06486879a0 --- /dev/null +++ b/input/kinetics/libraries/Chernov/dictionary.txt @@ -0,0 +1,1359 @@ +CH2(S) +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +BAPYR +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,S} {3,S} {17,D} +5 C u0 p0 c0 {3,S} {9,S} {11,D} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 C u0 p0 c0 {2,S} {13,S} {14,D} +8 C u0 p0 c0 {2,S} {15,S} {16,D} +9 C u0 p0 c0 {5,S} {6,D} {25,S} +10 C u0 p0 c0 {3,D} {19,S} {23,S} +11 C u0 p0 c0 {5,D} {18,S} {24,S} +12 C u0 p0 c0 {6,S} {13,D} {26,S} +13 C u0 p0 c0 {7,S} {12,D} {27,S} +14 C u0 p0 c0 {7,D} {20,S} {28,S} +15 C u0 p0 c0 {8,S} {20,D} {30,S} +16 C u0 p0 c0 {8,D} {17,S} {31,S} +17 C u0 p0 c0 {4,D} {16,S} {32,S} +18 C u0 p0 c0 {11,S} {19,D} {21,S} +19 C u0 p0 c0 {10,S} {18,D} {22,S} +20 C u0 p0 c0 {14,S} {15,D} {29,S} +21 H u0 p0 c0 {18,S} +22 H u0 p0 c0 {19,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {20,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {17,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +n-C8H7 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {3,D} {5,S} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,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 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +A3C2H +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {4,S} {11,D} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,D} +5 C u0 p0 c0 {6,S} {12,D} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {25,S} +7 C u0 p0 c0 {1,D} {12,S} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {19,S} +9 C u0 p0 c0 {4,S} {8,D} {20,S} +10 C u0 p0 c0 {4,D} {13,S} {21,S} +11 C u0 p0 c0 {2,D} {14,S} {24,S} +12 C u0 p0 c0 {5,D} {7,S} {17,S} +13 C u0 p0 c0 {10,S} {14,D} {22,S} +14 C u0 p0 c0 {11,S} {13,D} {23,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {12,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} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {16,S} + +CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +A2CH3 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,S} {7,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {21,S} +6 C u0 p0 c0 {2,D} {7,S} {15,S} +7 C u0 p0 c0 {3,D} {6,S} {16,S} +8 C u0 p0 c0 {3,S} {10,D} {17,S} +9 C u0 p0 c0 {4,S} {11,D} {20,S} +10 C u0 p0 c0 {8,D} {11,S} {18,S} +11 C u0 p0 c0 {9,D} {10,S} {19,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,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 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} + +A2CH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {18,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {1,D} {5,S} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {10,S} {15,S} +10 C u0 p0 c0 {8,D} {9,S} {16,S} +11 C u1 p0 c0 {3,S} {19,S} {20,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 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {11,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C2H5OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +INDENE +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {13,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 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} + +C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 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} + +C3H2 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 C u1 p0 c0 {1,D} {4,S} +3 C u1 p0 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C3H8 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +A3C2H* +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,D} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {3,S} {14,D} +5 C u0 p0 c0 {6,S} {11,D} {15,S} +6 C u0 p0 c0 {2,D} {5,S} {23,S} +7 C u0 p0 c0 {1,D} {11,S} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {19,S} +9 C u0 p0 c0 {3,S} {8,D} {20,S} +10 C u0 p0 c0 {3,D} {12,S} {21,S} +11 C u0 p0 c0 {5,D} {7,S} {17,S} +12 C u0 p0 c0 {10,S} {13,D} {22,S} +13 C u0 p0 c0 {12,D} {14,S} {24,S} +14 C u1 p0 c0 {4,D} {13,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {25,S} +17 H u0 p0 c0 {11,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} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {16,S} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH2OH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +BAPYR*S +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {7,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,D} +4 C u0 p0 c0 {1,S} {3,S} {12,D} +5 C u0 p0 c0 {3,S} {9,S} {10,D} +6 C u0 p0 c0 {2,S} {13,D} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {19,S} +8 C u0 p0 c0 {2,S} {15,D} {20,S} +9 C u0 p0 c0 {5,S} {7,D} {21,S} +10 C u0 p0 c0 {5,D} {16,S} {22,S} +11 C u0 p0 c0 {3,D} {17,S} {25,S} +12 C u0 p0 c0 {4,D} {13,S} {26,S} +13 C u0 p0 c0 {6,D} {12,S} {27,S} +14 C u0 p0 c0 {6,S} {18,D} {28,S} +15 C u0 p0 c0 {8,D} {18,S} {30,S} +16 C u0 p0 c0 {10,S} {17,D} {23,S} +17 C u0 p0 c0 {11,S} {16,D} {24,S} +18 C u0 p0 c0 {14,D} {15,S} {29,S} +19 C u0 p0 c0 {7,S} {20,D} {31,S} +20 C u1 p0 c0 {8,S} {19,D} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {16,S} +24 H u0 p0 c0 {17,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {18,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {19,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +A1C2H +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {11,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,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 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +A4C2H* +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {11,D} {12,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {10,S} {15,D} +6 C u0 p0 c0 {2,S} {9,S} {16,D} +7 C u0 p0 c0 {8,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {7,S} {25,S} +9 C u0 p0 c0 {6,S} {7,D} {19,S} +10 C u0 p0 c0 {5,S} {14,D} {20,S} +11 C u0 p0 c0 {3,D} {14,S} {22,S} +12 C u0 p0 c0 {3,S} {13,D} {23,S} +13 C u0 p0 c0 {4,S} {12,D} {24,S} +14 C u0 p0 c0 {10,D} {11,S} {21,S} +15 C u0 p0 c0 {5,D} {16,S} {26,S} +16 C u1 p0 c0 {6,D} {15,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {27,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {18,S} + +C4H +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u1 p0 c0 {2,T} +5 H u0 p0 c0 {3,S} + +HCCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +CH2HCO +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +P2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {9,B} {19,S} +4 C u0 p0 c0 {1,B} {10,B} {20,S} +5 C u0 p0 c0 {2,B} {11,B} {21,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {9,B} {10,B} {13,S} +8 C u0 p0 c0 {11,B} {12,B} {14,S} +9 C u0 p0 c0 {3,B} {7,B} {15,S} +10 C u0 p0 c0 {4,B} {7,B} {16,S} +11 C u0 p0 c0 {5,B} {8,B} {17,S} +12 C u0 p0 c0 {6,B} {8,B} {18,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} + +C +1 C u0 p2 c0 + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +A2C2H* +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,D} +3 C u0 p0 c0 {4,S} {9,D} {11,S} +4 C u0 p0 c0 {1,D} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {5,D} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {10,S} {18,S} +10 C u1 p0 c0 {2,D} {9,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} + +A4- +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {12,D} +4 C u0 p0 c0 {1,S} {8,S} {9,D} +5 C u0 p0 c0 {1,S} {10,S} {11,D} +6 C u0 p0 c0 {2,S} {13,D} {16,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 {4,D} {14,S} {20,S} +10 C u0 p0 c0 {5,S} {14,D} {22,S} +11 C u0 p0 c0 {5,D} {13,S} {23,S} +12 C u0 p0 c0 {3,D} {15,S} {17,S} +13 C u0 p0 c0 {6,D} {11,S} {24,S} +14 C u0 p0 c0 {9,S} {10,D} {21,S} +15 C u0 p0 c0 {12,S} {16,D} {25,S} +16 C u1 p0 c0 {6,S} {15,D} +17 H u0 p0 c0 {12,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 {14,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {15,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +C6H5OH +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 O u0 p2 c0 {1,S} {13,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 C u1 p0 c0 {1,S} {13,S} {14,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +P2- +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,B} {5,B} +2 C u0 p0 c0 {1,S} {3,B} {10,B} +3 C u0 p0 c0 {2,B} {9,B} {17,S} +4 C u0 p0 c0 {1,B} {7,B} {18,S} +5 C u0 p0 c0 {1,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 C u0 p0 c0 {3,B} {11,B} {13,S} +10 C u0 p0 c0 {2,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {20,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {9,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 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {10,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +C7H8 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {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} + +H2CCCH +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C18H11 +multiplicity 2 +1 C u0 p0 c0 {3,D} {5,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,D} +3 C u0 p0 c0 {1,D} {2,S} {17,S} +4 C u0 p0 c0 {2,S} {6,S} {11,D} +5 C u0 p0 c0 {1,S} {8,S} {9,D} +6 C u0 p0 c0 {4,S} {12,D} {18,S} +7 C u0 p0 c0 {1,S} {13,D} {19,S} +8 C u0 p0 c0 {5,S} {14,D} {22,S} +9 C u0 p0 c0 {5,D} {10,S} {23,S} +10 C u0 p0 c0 {2,D} {9,S} {24,S} +11 C u0 p0 c0 {4,D} {15,S} {25,S} +12 C u0 p0 c0 {6,D} {16,S} {28,S} +13 C u0 p0 c0 {7,D} {14,S} {20,S} +14 C u0 p0 c0 {8,D} {13,S} {21,S} +15 C u0 p0 c0 {11,S} {16,D} {26,S} +16 C u0 p0 c0 {12,S} {15,D} {27,S} +17 C u0 p0 c0 {3,S} {18,D} {29,S} +18 C u1 p0 c0 {6,S} {17,D} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {17,S} + +C18H12 +1 C u0 p0 c0 {4,S} {5,S} {7,D} +2 C u0 p0 c0 {3,D} {4,S} {10,S} +3 C u0 p0 c0 {2,D} {6,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {14,D} +5 C u0 p0 c0 {1,S} {8,D} {9,S} +6 C u0 p0 c0 {3,S} {12,S} {13,D} +7 C u0 p0 c0 {1,D} {16,S} {21,S} +8 C u0 p0 c0 {5,D} {15,S} {22,S} +9 C u0 p0 c0 {5,S} {10,D} {23,S} +10 C u0 p0 c0 {2,S} {9,D} {24,S} +11 C u0 p0 c0 {3,S} {17,D} {25,S} +12 C u0 p0 c0 {6,S} {18,D} {28,S} +13 C u0 p0 c0 {6,D} {14,S} {29,S} +14 C u0 p0 c0 {4,D} {13,S} {30,S} +15 C u0 p0 c0 {8,S} {16,D} {19,S} +16 C u0 p0 c0 {7,S} {15,D} {20,S} +17 C u0 p0 c0 {11,D} {18,S} {26,S} +18 C u0 p0 c0 {12,D} {17,S} {27,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {17,S} +27 H u0 p0 c0 {18,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +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} + +A3CH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,D} +2 C u0 p0 c0 {1,S} {4,S} {12,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,D} +5 C u0 p0 c0 {6,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {24,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {1,D} {7,S} {17,S} +9 C u0 p0 c0 {3,S} {10,D} {18,S} +10 C u0 p0 c0 {4,S} {9,D} {19,S} +11 C u0 p0 c0 {4,D} {13,S} {20,S} +12 C u0 p0 c0 {2,D} {14,S} {23,S} +13 C u0 p0 c0 {11,S} {14,D} {21,S} +14 C u0 p0 c0 {12,S} {13,D} {22,S} +15 C u1 p0 c0 {5,S} {25,S} {26,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} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {15,S} + +A3CH3 +1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {7,S} {8,D} +3 C u0 p0 c0 {4,S} {5,S} {9,D} +4 C u0 p0 c0 {3,S} {6,S} {13,D} +5 C u0 p0 c0 {3,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,D} +7 C u0 p0 c0 {2,S} {5,D} {27,S} +8 C u0 p0 c0 {2,D} {9,S} {19,S} +9 C u0 p0 c0 {3,D} {8,S} {20,S} +10 C u0 p0 c0 {5,S} {11,D} {21,S} +11 C u0 p0 c0 {6,S} {10,D} {22,S} +12 C u0 p0 c0 {6,D} {14,S} {23,S} +13 C u0 p0 c0 {4,D} {15,S} {26,S} +14 C u0 p0 c0 {12,S} {15,D} {24,S} +15 C u0 p0 c0 {13,S} {14,D} {25,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {7,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C6H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u1 p0 c0 {4,T} +7 H u0 p0 c0 {5,S} + +C2 +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 C u1 p0 c0 {1,T} + +A3- +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {9,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 C u0 p0 c0 {1,D} {3,S} {14,S} +5 C u0 p0 c0 {3,S} {12,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {2,D} {6,S} {18,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {1,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {11,S} {20,S} +11 C u0 p0 c0 {9,D} {10,S} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {23,S} +14 C u1 p0 c0 {4,S} {13,D} +15 H u0 p0 c0 {12,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 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} + +C4 +multiplicity 3 +1 C u1 p0 c0 {3,T} +2 C u1 p0 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} + +CH2CH2OH +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +INDENYL +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 C u1 p0 c0 {2,S} {9,S} {15,S} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {10,S} +8 C u0 p0 c0 {4,B} {7,B} {11,S} +9 C u0 p0 c0 {5,S} {6,D} {12,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,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} + +H2CCCCH +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +A1C2H3* +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {8,B} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u1 p0 c0 {1,B} {6,B} +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 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +A2R5 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {11,S} {15,S} +8 C u0 p0 c0 {3,S} {11,D} {17,S} +9 C u0 p0 c0 {3,D} {12,S} {18,S} +10 C u0 p0 c0 {4,S} {12,D} {20,S} +11 C u0 p0 c0 {7,S} {8,D} {16,S} +12 C u0 p0 c0 {9,S} {10,D} {19,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 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} + +CH3CO +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +C6H5O +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 O u1 p2 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} + +A2- +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {3,D} {7,S} {13,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 C u0 p0 c0 {2,D} {10,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +A4C2H +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 C u0 p0 c0 {2,S} {11,D} {12,S} +5 C u0 p0 c0 {2,S} {13,D} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {8,D} {9,S} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {7,S} {27,S} +10 C u0 p0 c0 {3,D} {11,S} {20,S} +11 C u0 p0 c0 {4,D} {10,S} {21,S} +12 C u0 p0 c0 {4,S} {16,D} {22,S} +13 C u0 p0 c0 {5,D} {16,S} {24,S} +14 C u0 p0 c0 {5,S} {15,D} {25,S} +15 C u0 p0 c0 {6,S} {14,D} {26,S} +16 C u0 p0 c0 {12,D} {13,S} {23,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {28,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {16,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {18,S} + +CH +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C8H +multiplicity 2 +1 C u0 p0 c0 {3,T} {4,S} +2 C u0 p0 c0 {3,S} {5,T} +3 C u0 p0 c0 {1,T} {2,S} +4 C u0 p0 c0 {1,S} {6,T} +5 C u0 p0 c0 {2,T} {7,S} +6 C u0 p0 c0 {4,T} {9,S} +7 C u0 p0 c0 {5,S} {8,T} +8 C u1 p0 c0 {7,T} +9 H u0 p0 c0 {6,S} + +C8H2 +1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {9,S} +8 C u0 p0 c0 {6,T} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} + +A1 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {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} + +A3 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,D} +5 C u0 p0 c0 {1,D} {12,S} {17,S} +6 C u0 p0 c0 {3,D} {11,S} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {4,D} {13,S} {21,S} +10 C u0 p0 c0 {2,D} {14,S} {24,S} +11 C u0 p0 c0 {6,S} {12,D} {15,S} +12 C u0 p0 c0 {5,S} {11,D} {16,S} +13 C u0 p0 c0 {9,S} {14,D} {22,S} +14 C u0 p0 c0 {10,S} {13,D} {23,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} + +A2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,D} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 C u0 p0 c0 {4,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,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 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +A4 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {7,S} {8,D} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u0 p0 c0 {2,S} {11,D} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,D} +7 C u0 p0 c0 {3,S} {15,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {19,S} +9 C u0 p0 c0 {4,D} {8,S} {20,S} +10 C u0 p0 c0 {4,S} {16,D} {21,S} +11 C u0 p0 c0 {5,D} {16,S} {23,S} +12 C u0 p0 c0 {5,S} {13,D} {24,S} +13 C u0 p0 c0 {6,S} {12,D} {25,S} +14 C u0 p0 c0 {6,D} {15,S} {26,S} +15 C u0 p0 c0 {7,D} {14,S} {17,S} +16 C u0 p0 c0 {10,D} {11,S} {22,S} +17 H u0 p0 c0 {15,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} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} + +A1- +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +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} + +BGHIF +1 C u0 p0 c0 {2,S} {4,D} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,D} +6 C u0 p0 c0 {3,S} {11,S} {12,D} +7 C u0 p0 c0 {2,S} {13,D} {14,S} +8 C u0 p0 c0 {1,S} {15,S} {16,D} +9 C u0 p0 c0 {4,S} {17,D} {20,S} +10 C u0 p0 c0 {5,D} {18,S} {21,S} +11 C u0 p0 c0 {6,S} {18,D} {23,S} +12 C u0 p0 c0 {6,D} {13,S} {24,S} +13 C u0 p0 c0 {7,D} {12,S} {25,S} +14 C u0 p0 c0 {7,S} {15,D} {26,S} +15 C u0 p0 c0 {8,S} {14,D} {27,S} +16 C u0 p0 c0 {8,D} {17,S} {28,S} +17 C u0 p0 c0 {9,D} {16,S} {19,S} +18 C u0 p0 c0 {10,S} {11,D} {22,S} +19 H u0 p0 c0 {17,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {18,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} + +nC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H8 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +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} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +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 {1,S} {4,D} {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 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,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} + +A2R5- +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {8,S} {11,D} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {9,S} {15,S} +8 C u0 p0 c0 {4,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {16,S} +10 C u0 p0 c0 {3,S} {12,D} {18,S} +11 C u0 p0 c0 {4,D} {12,S} {19,S} +12 C u1 p0 c0 {10,D} {11,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} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} + +A2C2H +1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {4,S} {8,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {1,D} {8,S} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {3,D} {5,S} {13,S} +9 C u0 p0 c0 {6,D} {10,S} {16,S} +10 C u0 p0 c0 {7,D} {9,S} {17,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 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} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +AR +1 Ar u0 p4 c0 + +CH3CHOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +A1C2H- +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,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 {8,S} + +i-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 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} + +A1C2H3 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {12,S} +8 C u0 p0 c0 {4,D} {15,S} {16,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 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +CH2CO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + diff --git a/input/kinetics/libraries/Chernov/reactions.py b/input/kinetics/libraries/Chernov/reactions.py new file mode 100644 index 0000000000..b8f0292d14 --- /dev/null +++ b/input/kinetics/libraries/Chernov/reactions.py @@ -0,0 +1,13939 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Chernov" +shortDesc = u"" +longDesc = u""" +From: Chernov, V.; Thomson, M. J.; Dworkin, S. B.; Slavinskaya, N. A.; Riedel, U., +Soot formation with C1 and C2 fuels using an improved chemical mechanism for PAH growth. Combust. Flame 2014, 161, 592-601 +""" +entry( + index = 1, + label = "H2 + O2 <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+13, 'cm^3/(mol*s)'), + n = 0.47, + Ea = (292013, 'J/mol'), + T0 = (1, 'K'), + comment = '1', + ), + longDesc = +u""" +1 +""", +) + +entry( + index = 2, + label = "H + H + AR <=> H2 + AR", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.53e+17, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '2', + ), + longDesc = +u""" +2 +""", +) + +entry( + index = 3, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+17, 'cm^6/(mol^2*s)'), + n = -0.6, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '3', + ), + longDesc = +u""" +3 +""", +) + +entry( + index = 4, + label = "H + H + N2 <=> H2 + N2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.4e+18, 'cm^6/(mol^2*s)'), + n = -1.3, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '4', + ), + longDesc = +u""" +4 +""", +) + +entry( + index = 5, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+19, 'cm^6/(mol^2*s)'), + n = -1, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '5', + ), + longDesc = +u""" +5 +""", +) + +entry( + index = 6, + label = "H + H + H <=> H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+15, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '6', + ), + longDesc = +u""" +6 +""", +) + +entry( + index = 7, + label = "H + H <=> H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(7.47e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'J/mol'), T0=(1, 'K')), + efficiencies = {'O=C=O': 3.75, 'O': 0, '[H][H]': 0, '[H]': 0, 'N#N': 0, '[C-]#[O+]': 1.87, '[Ar]': 0}, + comment = '7', + ), + longDesc = +u""" +7 +""", +) + +entry( + index = 8, + label = "H2 + O <=> OH + H", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3.82e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (33257.9, 'J/mol'), + T0 = (1, 'K'), + comment = 'AR/0/ CO2/3.75/ CO/1.87/ H2O/0/ H2/0/ H/0/ HE/0.87/ N2/0/\n8', + ), + Arrhenius( + A = (8.79e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (80234.7, 'J/mol'), + T0 = (1, 'K'), + comment = '9', + ), + ], + ), +) + +entry( + index = 9, + label = "OH + H2 <=> H2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.16e+08, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (14467.2, 'J/mol'), + T0 = (1, 'K'), + comment = '10', + ), + longDesc = +u""" +10 +""", +) + +entry( + index = 10, + label = "OH + OH <=> H2O2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(7.23e+13, 'cm^3/(mol*s)'), n=-0.37, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(5.53e+19, 'cm^6/(mol^2*s)'), n=-0.76, Ea=(0, 'J/mol'), T0=(1, 'K')), + alpha = 1, + T3 = (1, 'K'), + T1 = (1, 'K'), + T2 = (1040, 'K'), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, 'C=C': 3, '[Ar]': 0.2}, + comment = '11', + ), + longDesc = +u""" +11 +""", +) + +entry( + index = 11, + label = "H + O2 <=> OH + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+14, 'cm^3/(mol*s)'), + n = -0.097, + Ea = (62857.4, 'J/mol'), + T0 = (1, 'K'), + comment = '12', + ), + longDesc = +u""" +12 +""", +) + +entry( + index = 12, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.66e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.75e+19, 'cm^6/(mol^2*s)'), n=-1.23, Ea=(0, 'J/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'O=C=O': 1.06, 'O': 0, '[H][H]': 1.5, '[O][O]': 0, 'N#N': 0, '[Ar]': 0}, + comment = '13', + ), + longDesc = +u""" +13 +""", +) + +entry( + index = 13, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (5.4e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (-7480.45, 'J/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'[C-]#[O+]': 1.87, '[H][H]': 2.5, 'O=C=O': 3.75, 'O': 16.25, '[Ar]': 0.87}, + comment = 'BATH GAS REACTIONS COMMENTED OUT BY CONNIE\n14\nH+O2(+HE) = HO2(+HE) 4.660E+12 0.4400 0.00\nLOW / 6.130E+18 -1.20 0.00 /\nTROE / 5.0000E-01 1.0000E-30 1.0000E+30 /\n15\nH+O2(+AR) = HO2(+AR) 4.660E+12 0.4400 0.00\nLOW / 7.430E+18 -1.20 0.00 /\nTROE / 5.0000E-01 1.0000E-30 1.0000E+30 /\n16\nH+O2(+O2) = HO2(+O2) 4.660E+12 0.4400 0.00\nLOW / 5.690E+18 -1.09 0.00 /\nTROE / 5.0000E-01 1.0000E-30 1.0000E+30 /\n17\nH+O2(+N2) = HO2(+N2) 4.660E+12 0.4400 0.00\nLOW / 1.750E+19 -1.23 0.00 /\nTROE / 5.0000E-01 1.0000E-30 1.0000E+30 /\n18\nH+O2(+H2O) = HO2(+H2O) 9.020E+12 0.2000 0.00\nLOW / 3.670E+19 -1.00 0.00 /\nTROE / 8.0000E-01 1.0000E-30 1.0000E+30 /\n19', + ), + longDesc = +u""" +BATH GAS REACTIONS COMMENTED OUT BY CONNIE +14 +H+O2(+HE) = HO2(+HE) 4.660E+12 0.4400 0.00 +LOW / 6.130E+18 -1.20 0.00 / +TROE / 5.0000E-01 1.0000E-30 1.0000E+30 / +15 +H+O2(+AR) = HO2(+AR) 4.660E+12 0.4400 0.00 +LOW / 7.430E+18 -1.20 0.00 / +TROE / 5.0000E-01 1.0000E-30 1.0000E+30 / +16 +H+O2(+O2) = HO2(+O2) 4.660E+12 0.4400 0.00 +LOW / 5.690E+18 -1.09 0.00 / +TROE / 5.0000E-01 1.0000E-30 1.0000E+30 / +17 +H+O2(+N2) = HO2(+N2) 4.660E+12 0.4400 0.00 +LOW / 1.750E+19 -1.23 0.00 / +TROE / 5.0000E-01 1.0000E-30 1.0000E+30 / +18 +H+O2(+H2O) = HO2(+H2O) 9.020E+12 0.2000 0.00 +LOW / 3.670E+19 -1.00 0.00 / +TROE / 8.0000E-01 1.0000E-30 1.0000E+30 / +19 +""", +) + +entry( + index = 14, + label = "H + OH <=> H2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.511e+13, 'cm^3/(mol*s)'), + n = 0.234, + Ea = (-478.082, 'J/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.533e+21, 'cm^6/(mol^2*s)'), + n = -1.81, + Ea = (2086.93, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.27, + T3 = (1e+33, 'K'), + T1 = (1e+33, 'K'), + efficiencies = {'[H][H]': 2.5, 'O=C=O': 3.75, 'O': 16.39, '[Ar]': 0}, + comment = 'H2/2.5/ H2O/16.25/ AR/0.87/ HE/0.87/ CO/1.87/ CO2/3.75/\n20', + ), + longDesc = +u""" +H2/2.5/ H2O/16.25/ AR/0.87/ HE/0.87/ CO/1.87/ CO2/3.75/ +20 +""", +) + +entry( + index = 15, + label = "H + O <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(7.73e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 7.5, 'O=C=O': 3.75, 'CC': 7.5, 'O': 16.25, '[H][H]': 2.5, '[C-]#[O+]': 1.87, '[Ar]': 0.87}, + comment = 'H2/2.5/ H2O/16.39/ HE/0.87/ AR/0/ CO2/3.75/\nCOMMENTED OUT BY CONNIE\n21\nH+OH(+AR) = H2O(+AR) 2.511E+13 0.2340 -57.50\nLOW / 3.114E+20 -1.51 185.00 /\nTROE / 2.8000E-01 1.0000E+33 1.0000E+33 /\n22', + ), + longDesc = +u""" +H2/2.5/ H2O/16.39/ HE/0.87/ AR/0/ CO2/3.75/ +COMMENTED OUT BY CONNIE +21 +H+OH(+AR) = H2O(+AR) 2.511E+13 0.2340 -57.50 +LOW / 3.114E+20 -1.51 185.00 / +TROE / 2.8000E-01 1.0000E+33 1.0000E+33 / +22 +""", +) + +entry( + index = 16, + label = "H + HO2 <=> H2 + O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (8563.91, 'J/mol'), + T0 = (1, 'K'), + comment = 'H2/2.5/ H2O/16.25/ AR/0.87/ HE/0.87/ CO/1.87/ CO2/3.75/ CH4/7.5/ C2H6/7.5/\n23', + ), + longDesc = +u""" +H2/2.5/ H2O/16.25/ AR/0.87/ HE/0.87/ CO/1.87/ CO2/3.75/ CH4/7.5/ C2H6/7.5/ +23 +""", +) + +entry( + index = 17, + label = "H + HO2 <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (5820.13, 'J/mol'), + T0 = (1, 'K'), + comment = '24', + ), + longDesc = +u""" +24 +""", +) + +entry( + index = 18, + label = "H + HO2 <=> H2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.44e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '25', + ), + longDesc = +u""" +25 +""", +) + +entry( + index = 19, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.69e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (15710.9, 'J/mol'), + T0 = (1, 'K'), + comment = '26', + ), + longDesc = +u""" +26 +""", +) + +entry( + index = 20, + label = "H2O2 + H <=> OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (14970.9, 'J/mol'), + T0 = (1, 'K'), + comment = '27', + ), + longDesc = +u""" +27 +""", +) + +entry( + index = 21, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (33500, 'cm^3/(mol*s)'), + n = 2.42, + Ea = (-8065.04, 'J/mol'), + T0 = (1, 'K'), + comment = '28', + ), + longDesc = +u""" +28 +""", +) + +entry( + index = 22, + label = "OH + HO2 <=> H2O + O2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (9.27e+15, 'cm^3/(mol*s)'), + n = 0, + Ea = (73250.5, 'J/mol'), + T0 = (1, 'K'), + comment = '29', + ), + Arrhenius( + A = (2.89e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2078.62, 'J/mol'), + T0 = (1, 'K'), + comment = '30', + ), + ], + ), +) + +entry( + index = 23, + label = "H2O2 + OH <=> H2O + HO2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.64e+18, 'cm^3/(mol*s)'), + n = 0, + Ea = (123054, 'J/mol'), + T0 = (1, 'K'), + comment = '31', + ), + Arrhenius( + A = (1.93e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1787.61, 'J/mol'), + T0 = (1, 'K'), + comment = '32', + ), + ], + ), +) + +entry( + index = 24, + label = "O + HO2 <=> O2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1862.44, 'J/mol'), + T0 = (1, 'K'), + comment = '33', + ), + longDesc = +u""" +33 +""", +) + +entry( + index = 25, + label = "H2O2 + O <=> OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.43e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (16628.9, 'J/mol'), + T0 = (1, 'K'), + comment = '34', + ), + longDesc = +u""" +34 +""", +) + +entry( + index = 26, + label = "HO2 + HO2 <=> H2O2 + O2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (4.22e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (50142.8, 'J/mol'), + T0 = (1, 'K'), + comment = '35', + ), + Arrhenius( + A = (1.32e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-6820.36, 'J/mol'), + T0 = (1, 'K'), + comment = '36', + ), + ], + ), +) + +entry( + index = 27, + label = "O2 + CO <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.26e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (196911, 'J/mol'), + T0 = (1, 'K'), + comment = '37', + ), + longDesc = +u""" +37 +""", +) + +entry( + index = 28, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (66931.5, 'J/mol'), + T0 = (1, 'K'), + comment = '38', + ), + Arrhenius( + A = (9.03e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (19123.3, 'J/mol'), + T0 = (1, 'K'), + comment = '39', + ), + Arrhenius( + A = (1.01e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (249.434, 'J/mol'), + T0 = (1, 'K'), + comment = '40', + ), + ], + ), +) + +entry( + index = 29, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (6.17e+14, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (12560.7, 'J/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 3, 'O=C=O': 3.75, 'CC': 3, 'O': 16.25, '[H][H]': 2.5, '[C-]#[O+]': 1.87, '[Ar]': 0.87}, + comment = '41', + ), + longDesc = +u""" +41 +""", +) + +entry( + index = 30, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (320000, 'cm^3/(mol*s)'), + n = 2.18, + Ea = (75079.9, 'J/mol'), + T0 = (1, 'K'), + comment = 'H2/2.5/ CO/1.87/ CO2/3.75/ H2O/16.25/ AR/0.87/ HE/0.87/ CH4/3/ C2H6/3/\n42', + ), + longDesc = +u""" +H2/2.5/ CO/1.87/ CO2/3.75/ H2O/16.25/ AR/0.87/ HE/0.87/ CH4/3/ C2H6/3/ +42 +""", +) + +entry( + index = 31, + label = "HCO + O2 <=> HO2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.35e+10, 'cm^3/(mol*s)'), + n = 0.68, + Ea = (-1962.22, 'J/mol'), + T0 = (1, 'K'), + comment = '43', + ), + longDesc = +u""" +43 +""", +) + +entry( + index = 32, + label = "HCO + O2 <=> OH + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.35e+10, 'cm^3/(mol*s)'), + n = 0.68, + Ea = (-1962.22, 'J/mol'), + T0 = (1, 'K'), + comment = '44', + ), + longDesc = +u""" +44 +""", +) + +entry( + index = 33, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '45', + ), + longDesc = +u""" +45 +""", +) + +entry( + index = 34, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '46', + ), + longDesc = +u""" +46 +""", +) + +entry( + index = 35, + label = "HCO + O <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '47', + ), + longDesc = +u""" +47 +""", +) + +entry( + index = 36, + label = "HCO + OH <=> H2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '48', + ), + longDesc = +u""" +48 +""", +) + +entry( + index = 37, + label = "HCO + HO2 <=> CO2 + OH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '49', + ), + longDesc = +u""" +49 +""", +) + +entry( + index = 38, + label = "HCO <=> H + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(65933.8, 'J/mol'), T0=(1, 'K')), + efficiencies = {'[C-]#[O+]': 1.87, '[H][H]': 2.5, 'O=C=O': 3.75, 'O': 16.25, '[Ar]': 0.87}, + comment = '50', + ), + longDesc = +u""" +50 +""", +) + +entry( + index = 39, + label = "HCCO + O2 <=> CO + CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (3580.21, 'J/mol'), + T0 = (1, 'K'), + comment = 'H2/2.5/ CO/1.87/ CO2/3.75/ H2O/16.25/ AR/0.87/ HE/0.87/\n51', + ), + longDesc = +u""" +H2/2.5/ CO/1.87/ CO2/3.75/ H2O/16.25/ AR/0.87/ HE/0.87/ +51 +""", +) + +entry( + index = 40, + label = "HCCO + O2 <=> HCO + CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (3575.22, 'J/mol'), + T0 = (1, 'K'), + comment = '52', + ), + longDesc = +u""" +52 +""", +) + +entry( + index = 41, + label = "HCCO + O2 <=> CO2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (3575.22, 'J/mol'), + T0 = (1, 'K'), + comment = '53', + ), + longDesc = +u""" +53 +""", +) + +entry( + index = 42, + label = "HCCO + O2 <=> CO2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '54', + ), + longDesc = +u""" +54 +""", +) + +entry( + index = 43, + label = "HCCO + OH <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '55', + ), + longDesc = +u""" +55 +""", +) + +entry( + index = 44, + label = "HCCO + OH <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '56', + ), + longDesc = +u""" +56 +""", +) + +entry( + index = 45, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.64e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '57', + ), + longDesc = +u""" +57 +""", +) + +entry( + index = 46, + label = "O2 + CH <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.66e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '58', + ), + longDesc = +u""" +58 +""", +) + +entry( + index = 47, + label = "O2 + CH <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.66e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '59', + ), + longDesc = +u""" +59 +""", +) + +entry( + index = 48, + label = "CO + CH <=> HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.77e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-7150.45, 'J/mol'), + T0 = (1, 'K'), + comment = '60', + ), + longDesc = +u""" +60 +""", +) + +entry( + index = 49, + label = "CO2 + CH <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.43e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2870.16, 'J/mol'), + T0 = (1, 'K'), + comment = '61', + ), + longDesc = +u""" +61 +""", +) + +entry( + index = 50, + label = "CH + O <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.97e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '62', + ), + longDesc = +u""" +62 +""", +) + +entry( + index = 51, + label = "CH + OH <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '63', + ), + longDesc = +u""" +63 +""", +) + +entry( + index = 52, + label = "H2 + CH2(S) <=> CH3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.23e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '64', + ), + longDesc = +u""" +64 +""", +) + +entry( + index = 53, + label = "CH4 + O2 <=> CH3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.97e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (238053, 'J/mol'), + T0 = (1, 'K'), + comment = '65', + ), + longDesc = +u""" +65 +""", +) + +entry( + index = 54, + label = "CH4 + C <=> CH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (100486, 'J/mol'), + T0 = (1, 'K'), + comment = '66', + ), + longDesc = +u""" +66 +""", +) + +entry( + index = 55, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (45064.4, 'J/mol'), + T0 = (1, 'K'), + comment = '67', + ), + longDesc = +u""" +67 +""", +) + +entry( + index = 56, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1660.07, 'J/mol'), + T0 = (1, 'K'), + comment = '68', + ), + longDesc = +u""" +68 +""", +) + +entry( + index = 57, + label = "CH4 + CH2 <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (42002.4, 'J/mol'), + T0 = (1, 'K'), + comment = '69', + ), + longDesc = +u""" +69 +""", +) + +entry( + index = 58, + label = "CH4 + CH2(S) <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '70', + ), + longDesc = +u""" +70 +""", +) + +entry( + index = 59, + label = "CH4 + C2H <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '71', + ), + longDesc = +u""" +71 +""", +) + +entry( + index = 60, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.23e+08, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (35502, 'J/mol'), + T0 = (1, 'K'), + comment = '72', + ), + longDesc = +u""" +72 +""", +) + +entry( + index = 61, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.57e+07, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (11640.7, 'J/mol'), + T0 = (1, 'K'), + comment = '73', + ), + longDesc = +u""" +73 +""", +) + +entry( + index = 62, + label = "C2H2 + C2H2 <=> H2CCCCH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (242014, 'J/mol'), + T0 = (1, 'K'), + comment = '74', + ), + longDesc = +u""" +74 +""", +) + +entry( + index = 63, + label = "C2H2 + O2 <=> C2H + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (312018, 'J/mol'), + T0 = (1, 'K'), + comment = '75', + ), + longDesc = +u""" +75 +""", +) + +entry( + index = 64, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8.43e+12, 'cm^3/(mol*s)'), n=0, Ea=(10810.6, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.43e+18, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (6150.38, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1, 'K'), + T1 = (1, 'K'), + T2 = (1231, 'K'), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.35}, + comment = '76\nH2+C2H = C2H2+H 1.080E+13 0.0000 1089.73\n77', + ), + longDesc = +u""" +76 +H2+C2H = C2H2+H 1.080E+13 0.0000 1089.73 +77 +""", +) + +entry( + index = 65, + label = "C2H2 + CH <=> C2H + CH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.11e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (-510.01, 'J/mol'), + T0 = (1, 'K'), + comment = '78\nRxn 78 commented out because reverse rate coefficient is above Z', + ), + longDesc = +u""" +78 +Rxn 78 commented out because reverse rate coefficient is above Z +""", +) + +entry( + index = 66, + label = "C2H2 + CH2 <=> C3H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (27691.6, 'J/mol'), + T0 = (1, 'K'), + comment = '79', + ), + longDesc = +u""" +79 +""", +) + +entry( + index = 67, + label = "C2H2 + CH2(S) <=> H2CCCH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.75e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '80', + ), + longDesc = +u""" +80 +""", +) + +entry( + index = 68, + label = "C2H2 + C2H <=> C4H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '81', + ), + longDesc = +u""" +81 +""", +) + +entry( + index = 69, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (54043.1, 'J/mol'), + T0 = (1, 'K'), + comment = '82', + ), + longDesc = +u""" +82 +""", +) + +entry( + index = 70, + label = "C2H2 <=> C2H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.14e+17, 'cm^3/(mol*s)'), n=0, Ea=(447025, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.35}, + comment = '83\nReation 83 commented out because k > Z for T<1200 K', + ), + longDesc = +u""" +83 +Reation 83 commented out because k > Z for T<1200 K +""", +) + +entry( + index = 71, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (3.97e+09, 'cm^3/(mol*s)'), + n = 1.28, + Ea = (5400.33, 'J/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.35e+19, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (3160.16, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.76, + T3 = (40, 'K'), + T1 = (1025, 'K'), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.35}, + comment = '84', + ), + longDesc = +u""" +84 +""", +) + +entry( + index = 72, + label = "C2H4 + CH <=> C3H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1440.07, 'J/mol'), + T0 = (1, 'K'), + comment = '85', + ), + longDesc = +u""" +85 +""", +) + +entry( + index = 73, + label = "C2H4 + CH2(S) <=> C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.64e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '86', + ), + longDesc = +u""" +86 +""", +) + +entry( + index = 74, + label = "C2H4 + CH3 <=> CH4 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.16e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (46562.6, 'J/mol'), + T0 = (1, 'K'), + comment = '87', + ), + longDesc = +u""" +87 +""", +) + +entry( + index = 75, + label = "C2H4 + O <=> H + CH2HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.74e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (750.049, 'J/mol'), + T0 = (1, 'K'), + comment = '88', + ), + longDesc = +u""" +88 +""", +) + +entry( + index = 76, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.13e+06, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (750.049, 'J/mol'), + T0 = (1, 'K'), + comment = '89', + ), + longDesc = +u""" +89 +""", +) + +entry( + index = 77, + label = "C2H4 + O <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (680000, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (750.049, 'J/mol'), + T0 = (1, 'K'), + comment = '90', + ), + longDesc = +u""" +90 +""", +) + +entry( + index = 78, + label = "C2H4 <=> C2H2 + H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(9.97e+16, 'cm^3/(mol*s)'), n=0, Ea=(299337, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.35}, + comment = '91', + ), + longDesc = +u""" +91 +""", +) + +entry( + index = 79, + label = "C2H4 <=> C2H3 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(7.4e+17, 'cm^3/(mol*s)'), n=0, Ea=(404113, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '92', + ), + longDesc = +u""" +92 +""", +) + +entry( + index = 80, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.45e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (31011.7, 'J/mol'), + T0 = (1, 'K'), + comment = '93', + ), + longDesc = +u""" +93 +""", +) + +entry( + index = 81, + label = "C2H6 + CH <=> C2H4 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.08e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1100.09, 'J/mol'), + T0 = (1, 'K'), + comment = '94', + ), + longDesc = +u""" +94 +""", +) + +entry( + index = 82, + label = "C2H6 + CH2(S) <=> CH3 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '95', + ), + longDesc = +u""" +95 +""", +) + +entry( + index = 83, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.51e-07, 'cm^3/(mol*s)'), + n = 6, + Ea = (25301.4, 'J/mol'), + T0 = (1, 'K'), + comment = '96', + ), + longDesc = +u""" +96 +""", +) + +entry( + index = 84, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (24281.4, 'J/mol'), + T0 = (1, 'K'), + comment = '97', + ), + longDesc = +u""" +97 +""", +) + +entry( + index = 85, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.23e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (3620.2, 'J/mol'), + T0 = (1, 'K'), + comment = '98', + ), + longDesc = +u""" +98 +""", +) + +entry( + index = 86, + label = "C2H6 + HO2 <=> H2O2 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (85634.8, 'J/mol'), + T0 = (1, 'K'), + comment = '99', + ), + longDesc = +u""" +99 +""", +) + +entry( + index = 87, + label = "C4H2 + O <=> C3H2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.89e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5640.29, 'J/mol'), + T0 = (1, 'K'), + comment = '100', + ), + longDesc = +u""" +100 +""", +) + +entry( + index = 88, + label = "C4H2 + OH <=> C3H2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.68e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1710.12, 'J/mol'), + T0 = (1, 'K'), + comment = '101', + ), + longDesc = +u""" +101 +""", +) + +entry( + index = 89, + label = "O2 + CH2O <=> HCO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.02e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (170120, 'J/mol'), + T0 = (1, 'K'), + comment = '102', + ), + longDesc = +u""" +102 +""", +) + +entry( + index = 90, + label = "O2 + C <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (16710.9, 'J/mol'), + T0 = (1, 'K'), + comment = '103', + ), + longDesc = +u""" +103 +""", +) + +entry( + index = 91, + label = "O2 + CH2 <=> CO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.43e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6240.34, 'J/mol'), + T0 = (1, 'K'), + comment = '104', + ), + longDesc = +u""" +104 +""", +) + +entry( + index = 92, + label = "O2 + CH2 <=> CO2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.43e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6240.34, 'J/mol'), + T0 = (1, 'K'), + comment = '105', + ), + longDesc = +u""" +105 +""", +) + +entry( + index = 93, + label = "O2 + CH2 <=> CO + OH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.15e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6240.34, 'J/mol'), + T0 = (1, 'K'), + comment = '106', + ), + longDesc = +u""" +106 +""", +) + +entry( + index = 94, + label = "O2 + CH2 <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.48e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6240.34, 'J/mol'), + T0 = (1, 'K'), + comment = '107', + ), + longDesc = +u""" +107 +""", +) + +entry( + index = 95, + label = "O2 + CH2 <=> CH2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6240.34, 'J/mol'), + T0 = (1, 'K'), + comment = '108', + ), + longDesc = +u""" +108 +""", +) + +entry( + index = 96, + label = "O2 + CH2(S) <=> CO + OH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.13e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '109', + ), + longDesc = +u""" +109 +""", +) + +entry( + index = 97, + label = "O2 + CH3 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.31e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (37422.1, 'J/mol'), + T0 = (1, 'K'), + comment = '110', + ), + longDesc = +u""" +110 +""", +) + +entry( + index = 98, + label = "O2 + C2H <=> HCCO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.05e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '111', + ), + longDesc = +u""" +111 +""", +) + +entry( + index = 99, + label = "O2 + C2H <=> CO2 + CH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.05e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '112', + ), + longDesc = +u""" +112 +""", +) + +entry( + index = 100, + label = "O2 + C2H5 <=> C2H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-9150.49, 'J/mol'), + T0 = (1, 'K'), + comment = '113', + ), + longDesc = +u""" +113 +""", +) + +entry( + index = 101, + label = "O2 + C3H2 <=> HCO + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '114', + ), + longDesc = +u""" +114 +""", +) + +entry( + index = 102, + label = "O2 + H2CCCH <=> CH2CO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (12000.7, 'J/mol'), + T0 = (1, 'K'), + comment = '115', + ), + longDesc = +u""" +115 +""", +) + +entry( + index = 103, + label = "O2 + CH3O <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.17e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (7320.39, 'J/mol'), + T0 = (1, 'K'), + comment = '116', + ), + longDesc = +u""" +116 +""", +) + +entry( + index = 104, + label = "O2 + CH2OH <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.57e+15, 'cm^3/(mol*s)'), + n = -1, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '117', + ), + longDesc = +u""" +117 +""", +) + +entry( + index = 105, + label = "CO2 + CH2 <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.35e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '118', + ), + longDesc = +u""" +118 +""", +) + +entry( + index = 106, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.26e+08, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (9060.53, 'J/mol'), + T0 = (1, 'K'), + comment = '119', + ), + longDesc = +u""" +119 +""", +) + +entry( + index = 107, + label = "CH2O + CH <=> CH2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.64e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2160.1, 'J/mol'), + T0 = (1, 'K'), + comment = '120', + ), + longDesc = +u""" +120 +""", +) + +entry( + index = 108, + label = "CH2O + CH3 <=> CH4 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.83e-08, 'cm^3/(mol*s)'), + n = 6.1, + Ea = (8230.5, 'J/mol'), + T0 = (1, 'K'), + comment = '121', + ), + longDesc = +u""" +121 +""", +) + +entry( + index = 109, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.16e+11, 'cm^3/(mol*s)'), + n = 0.57, + Ea = (11560.7, 'J/mol'), + T0 = (1, 'K'), + comment = '122', + ), + longDesc = +u""" +122 +""", +) + +entry( + index = 110, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.43e+09, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-1870.09, 'J/mol'), + T0 = (1, 'K'), + comment = '123', + ), + longDesc = +u""" +123 +""", +) + +entry( + index = 111, + label = "CH2O + HO2 <=> H2O2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (54713.1, 'J/mol'), + T0 = (1, 'K'), + comment = '124', + ), + longDesc = +u""" +124 +""", +) + +entry( + index = 112, + label = "CH2O <=> HCO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.4e+36, 'cm^3/(mol*s)'), + n = -5.54, + Ea = (404603, 'J/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '125', + ), + longDesc = +u""" +125 +""", +) + +entry( + index = 113, + label = "CH2O <=> H2 + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (3.26e+36, 'cm^3/(mol*s)'), + n = -5.54, + Ea = (404603, 'J/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '126', + ), + longDesc = +u""" +126 +""", +) + +entry( + index = 114, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (14130.8, 'J/mol'), + T0 = (1, 'K'), + comment = '127', + ), + longDesc = +u""" +127 +""", +) + +entry( + index = 115, + label = "CH2CO + O <=> CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.33e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (5650.35, 'J/mol'), + T0 = (1, 'K'), + comment = '128', + ), + longDesc = +u""" +128 +""", +) + +entry( + index = 116, + label = "CH2CO + O <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.58e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (5650.35, 'J/mol'), + T0 = (1, 'K'), + comment = '129', + ), + longDesc = +u""" +129 +""", +) + +entry( + index = 117, + label = "CH2CO + O <=> HCO + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.52e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (5650.35, 'J/mol'), + T0 = (1, 'K'), + comment = '130', + ), + longDesc = +u""" +130 +""", +) + +entry( + index = 118, + label = "CH2CO + O <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.52e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (5650.35, 'J/mol'), + T0 = (1, 'K'), + comment = '131', + ), + longDesc = +u""" +131 +""", +) + +entry( + index = 119, + label = "CH2CO + OH <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.52e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '132', + ), + longDesc = +u""" +132 +""", +) + +entry( + index = 120, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.68e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '133', + ), + longDesc = +u""" +133 +""", +) + +entry( + index = 121, + label = "CH2CO <=> CH2 + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(6.57e+15, 'cm^3/(mol*s)'), n=0, Ea=(241044, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '134', + ), + longDesc = +u""" +134 +""", +) + +entry( + index = 122, + label = "C + CH2 <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '135', + ), + longDesc = +u""" +135 +""", +) + +entry( + index = 123, + label = "C + CH3 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '136', + ), + longDesc = +u""" +136 +""", +) + +entry( + index = 124, + label = "C + OH <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '137', + ), + longDesc = +u""" +137 +""", +) + +entry( + index = 125, + label = "H + CH <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.43e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '138', + ), + longDesc = +u""" +138 +""", +) + +entry( + index = 126, + label = "H + CH2 <=> CH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.02e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-7480.45, 'J/mol'), + T0 = (1, 'K'), + comment = '139', + ), + longDesc = +u""" +139 +""", +) + +entry( + index = 127, + label = "H + CH2(S) <=> CH2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '140', + ), + longDesc = +u""" +140 +""", +) + +entry( + index = 128, + label = "H + C2H3 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '141', + ), + longDesc = +u""" +141 +""", +) + +entry( + index = 129, + label = "CH3 + CH3 <=> C2H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (56538.4, 'J/mol'), + T0 = (1, 'K'), + comment = '142', + ), + longDesc = +u""" +142 +""", +) + +entry( + index = 130, + label = "H + CH3O <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '143', + ), + longDesc = +u""" +143 +""", +) + +entry( + index = 131, + label = "H + CH2OH <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '144', + ), + longDesc = +u""" +144 +""", +) + +entry( + index = 132, + label = "H + CH2OH <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.08e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '145', + ), + longDesc = +u""" +145 +""", +) + +entry( + index = 133, + label = "H + HCCO <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.51e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '146', + ), + longDesc = +u""" +146 +""", +) + +entry( + index = 134, + label = "CH + CH2 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '147', + ), + longDesc = +u""" +147 +""", +) + +entry( + index = 135, + label = "CH + CH3 <=> C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '148', + ), + longDesc = +u""" +148 +""", +) + +entry( + index = 136, + label = "CH + C2H3 <=> CH2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '149', + ), + longDesc = +u""" +149 +""", +) + +entry( + index = 137, + label = "CH + HCCO <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '150', + ), + longDesc = +u""" +150 +""", +) + +entry( + index = 138, + label = "CH2 + CH2 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3330.2, 'J/mol'), + T0 = (1, 'K'), + comment = '151', + ), + longDesc = +u""" +151 +""", +) + +entry( + index = 139, + label = "CH2 + CH2 <=> C2H2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.08e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (3330.2, 'J/mol'), + T0 = (1, 'K'), + comment = '152', + ), + longDesc = +u""" +152 +""", +) + +entry( + index = 140, + label = "CH2 + CH3 <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '153', + ), + longDesc = +u""" +153 +""", +) + +entry( + index = 141, + label = "CH2 + C2H3 <=> C2H2 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '154', + ), + longDesc = +u""" +154 +""", +) + +entry( + index = 142, + label = "CH2 + O <=> CO + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '155', + ), + longDesc = +u""" +155 +""", +) + +entry( + index = 143, + label = "CH2 + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '156', + ), + longDesc = +u""" +156 +""", +) + +entry( + index = 144, + label = "CH2 + OH <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '157', + ), + longDesc = +u""" +157 +""", +) + +entry( + index = 145, + label = "CH2 + HCO <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '158', + ), + longDesc = +u""" +158 +""", +) + +entry( + index = 146, + label = "CH2 + HCCO <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '159', + ), + longDesc = +u""" +159 +""", +) + +entry( + index = 147, + label = "CH2 + HCCO <=> C2H + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8370.51, 'J/mol'), + T0 = (1, 'K'), + comment = '160', + ), + longDesc = +u""" +160 +""", +) + +entry( + index = 148, + label = "CH2(S) <=> CH2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.51e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 0.48, 'O=C=O': 1.5, 'CC': 1.44, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, 'C=C': 1.6, 'C#C': 3.2, '[Ar]': 0.2}, + comment = '161', + ), + longDesc = +u""" +161 +""", +) + +entry( + index = 149, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.43e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '162', + ), + longDesc = +u""" +162 +""", +) + +entry( + index = 150, + label = "CH3 + OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.23e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11640.7, 'J/mol'), + T0 = (1, 'K'), + comment = '163', + ), + longDesc = +u""" +163 +""", +) + +entry( + index = 151, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '164', + ), + longDesc = +u""" +164 +""", +) + +entry( + index = 152, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '165', + ), + longDesc = +u""" +165 +""", +) + +entry( + index = 153, + label = "CH3 <=> CH2 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2.91e+16, 'cm^3/(mol*s)'), n=0, Ea=(379162, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.4}, + comment = '166', + ), + longDesc = +u""" +166 +""", +) + +entry( + index = 154, + label = "C2H + C2H3 <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '167', + ), + longDesc = +u""" +167 +""", +) + +entry( + index = 155, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '168', + ), + longDesc = +u""" +168 +""", +) + +entry( + index = 156, + label = "C2H + OH <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '169', + ), + longDesc = +u""" +169 +""", +) + +entry( + index = 157, + label = "C2H + OH <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '170', + ), + longDesc = +u""" +170 +""", +) + +entry( + index = 158, + label = "C2H3 + O <=> CO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '171', + ), + longDesc = +u""" +171 +""", +) + +entry( + index = 159, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '172', + ), + longDesc = +u""" +172 +""", +) + +entry( + index = 160, + label = "C2H5 + O <=> CH2O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.62e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '173', + ), + longDesc = +u""" +173 +""", +) + +entry( + index = 161, + label = "H2CCCH + O <=> C2H2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.39e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '174', + ), + longDesc = +u""" +174 +""", +) + +entry( + index = 162, + label = "H2CCCH + OH <=> C3H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '175', + ), + longDesc = +u""" +175 +""", +) + +entry( + index = 163, + label = "H2CCCCH <=> C4H2 + H", + degeneracy = 1, + duplicate = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.12e+16, 'cm^3/(mol*s)'), n=0, Ea=(194631, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '176', + ), + longDesc = +u""" +176 +""", +) + +entry( + index = 164, + label = "O + CH3O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '177', + ), + longDesc = +u""" +177 +""", +) + +entry( + index = 165, + label = "O + CH2OH <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.03e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '178', + ), + longDesc = +u""" +178 +""", +) + +entry( + index = 166, + label = "OH + CH3O <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '179', + ), + longDesc = +u""" +179 +""", +) + +entry( + index = 167, + label = "OH + CH2OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '180', + ), + longDesc = +u""" +180 +""", +) + +entry( + index = 168, + label = "HCO + HCO <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '181', + ), + longDesc = +u""" +181 +""", +) + +entry( + index = 169, + label = "CH3O <=> CH2O + H", + degeneracy = 1, + duplicate = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.55e+14, 'cm^3/(mol*s)'), n=0, Ea=(56463.2, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '182', + ), + longDesc = +u""" +182 +""", +) + +entry( + index = 170, + label = "CH2OH <=> CH2O + H", + degeneracy = 1, + duplicate = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.26e+16, 'cm^3/(mol*s)'), n=0, Ea=(125607, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '183', + ), + longDesc = +u""" +183 +""", +) + +entry( + index = 171, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '184', + ), + longDesc = +u""" +184 +""", +) + +entry( + index = 172, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (114740, 'J/mol'), + T0 = (1, 'K'), + comment = '185', + ), + longDesc = +u""" +185 +""", +) + +entry( + index = 173, + label = "CH3 + H <=> CH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (62358.5, 'J/mol'), + T0 = (1, 'K'), + comment = '186', + ), + longDesc = +u""" +186 +""", +) + +entry( + index = 174, + label = "CH3 + OH <=> CH3O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.7e+12, 'cm^3/(mol*s)'), + n = -0.23, + Ea = (57369.9, 'J/mol'), + T0 = (1, 'K'), + comment = '187', + ), + longDesc = +u""" +187 +""", +) + +entry( + index = 175, + label = "CH3 + CH3 <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.2e+41, 'cm^6/(mol^2*s)'), n=-7, Ea=(11474, 'J/mol'), T0=(1, 'K')), + alpha = 0.62, + T3 = (73, 'K'), + T1 = (1180, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[O][O]': 0.4, 'N#N': 1, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + comment = '188', + ), + longDesc = +u""" +188 +""", +) + +entry( + index = 176, + label = "H + CH3 <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (2186.71, 'J/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.47e+33, 'cm^6/(mol^2*s)'), + n = -4.76, + Ea = (10143.7, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.783, + T3 = (74, 'K'), + T1 = (2941, 'K'), + T2 = (6964, 'K'), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '189', + ), + longDesc = +u""" +189 +""", +) + +entry( + index = 177, + label = "CH3 + C2H <=> H2CCCH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '190', + ), + longDesc = +u""" +190 +""", +) + +entry( + index = 178, + label = "CH4 + HO2 <=> CH3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.48e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (104887, 'J/mol'), + T0 = (1, 'K'), + comment = '191', + ), + longDesc = +u""" +191 +""", +) + +entry( + index = 179, + label = "C2H + H <=> C2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '192', + ), + longDesc = +u""" +192 +""", +) + +entry( + index = 180, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.12e+14, 'cm^3/(mol*s)'), + n = -0.833, + Ea = (10630.9, 'J/mol'), + T0 = (1, 'K'), + comment = '193', + ), + longDesc = +u""" +193 +""", +) + +entry( + index = 181, + label = "C2H3 + O2 <=> CH2O + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1039.31, 'J/mol'), + T0 = (1, 'K'), + comment = '194', + ), + longDesc = +u""" +194 +""", +) + +entry( + index = 182, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0002192, 'cm^3/(mol*s)'), + n = 4.5, + Ea = (-4157.24, 'J/mol'), + T0 = (1, 'K'), + comment = '195', + ), + longDesc = +u""" +195 +""", +) + +entry( + index = 183, + label = "C2H2 + HO2 => CH2 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.09e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (33041.7, 'J/mol'), + T0 = (1, 'K'), + comment = '196', + ), + longDesc = +u""" +196 +""", +) + +entry( + index = 184, + label = "C2H2 + CH2 <=> H2CCCH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (27520.9, 'J/mol'), + T0 = (1, 'K'), + comment = '197', + ), + longDesc = +u""" +197 +""", +) + +entry( + index = 185, + label = "C2H2 + HCCO <=> CO + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (12471.7, 'J/mol'), + T0 = (1, 'K'), + comment = '198', + ), + longDesc = +u""" +198 +""", +) + +entry( + index = 186, + label = "C2H2 + C2H2 <=> C4H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.51e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (177514, 'J/mol'), + T0 = (1, 'K'), + comment = '199', + ), + longDesc = +u""" +199 +""", +) + +entry( + index = 187, + label = "CH2CO + O2 <=> CH2O + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+08, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '200', + ), + longDesc = +u""" +200 +""", +) + +entry( + index = 188, + label = "CH3CO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '201', + ), + longDesc = +u""" +201 +""", +) + +entry( + index = 189, + label = "CH3CO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '202', + ), + longDesc = +u""" +202 +""", +) + +entry( + index = 190, + label = "CH3CO + O <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '203', + ), + longDesc = +u""" +203 +""", +) + +entry( + index = 191, + label = "CH3CO + O <=> CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '204', + ), + longDesc = +u""" +204 +""", +) + +entry( + index = 192, + label = "CH3CO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '205', + ), + longDesc = +u""" +205 +""", +) + +entry( + index = 193, + label = "CH3CO <=> CH3 + CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.8e+13, 's^-1'), n=0, Ea=(71088.7, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2.1e+15, 'cm^3/(mol*s)'), n=0, Ea=(58201.3, 'J/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e-30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + comment = '206', + ), + longDesc = +u""" +206 +""", +) + +entry( + index = 194, + label = "CH2HCO <=> CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (184110, 'J/mol'), + T0 = (1, 'K'), + comment = '207', + ), + longDesc = +u""" +207 +""", +) + +entry( + index = 195, + label = "CH2HCO <=> CH3 + CO", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+16, 'cm^3/(mol*s)'), n=0, Ea=(174604, 'J/mol'), T0=(1, 'K')), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + comment = '208', + ), + longDesc = +u""" +208 +""", +) + +entry( + index = 196, + label = "CH2HCO + O2 <=> CH2O + OH + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (6235.85, 'J/mol'), + T0 = (1, 'K'), + comment = '209', + ), + longDesc = +u""" +209 +""", +) + +entry( + index = 197, + label = "CH2HCO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '210', + ), + longDesc = +u""" +210 +""", +) + +entry( + index = 198, + label = "CH2HCO + H <=> CH3CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '211', + ), + longDesc = +u""" +211 +""", +) + +entry( + index = 199, + label = "CH2HCO + O <=> CH2O + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '212', + ), + longDesc = +u""" +212 +""", +) + +entry( + index = 200, + label = "CH2HCO + OH <=> CH2CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '213', + ), + longDesc = +u""" +213 +""", +) + +entry( + index = 201, + label = "CH2HCO + OH <=> CH2OH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '214', + ), + longDesc = +u""" +214 +""", +) + +entry( + index = 202, + label = "CH2HCO + CH3 <=> C2H5 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '215', + ), + longDesc = +u""" +215 +""", +) + +entry( + index = 203, + label = "CH2HCO + CH2 <=> C2H4 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '216', + ), + longDesc = +u""" +216 +""", +) + +entry( + index = 204, + label = "CH2HCO + CH <=> C2H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '217', + ), + longDesc = +u""" +217 +""", +) + +entry( + index = 205, + label = "CH3CHO + H <=> H2 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.1e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (18375, 'J/mol'), + T0 = (1, 'K'), + comment = '218', + ), + longDesc = +u""" +218 +""", +) + +entry( + index = 206, + label = "CH3CHO + HO2 <=> H2O2 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (49886.8, 'J/mol'), + T0 = (1, 'K'), + comment = '219', + ), + longDesc = +u""" +219 +""", +) + +entry( + index = 207, + label = "CH3CHO + CH3 <=> CH4 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.01e-06, 'cm^3/(mol*s)'), + n = 5.6, + Ea = (10226.8, 'J/mol'), + T0 = (1, 'K'), + comment = '220', + ), + longDesc = +u""" +220 +""", +) + +entry( + index = 208, + label = "CH3CHO + OH <=> CH3CO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+10, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (-4614.53, 'J/mol'), + T0 = (1, 'K'), + comment = '221', + ), + longDesc = +u""" +221 +""", +) + +entry( + index = 209, + label = "CH3CHO + O <=> CH3CO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (7483.02, 'J/mol'), + T0 = (1, 'K'), + comment = '222', + ), + longDesc = +u""" +222 +""", +) + +entry( + index = 210, + label = "CH3CHO + O2 <=> CH3CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (162132, 'J/mol'), + T0 = (1, 'K'), + comment = '223', + ), + longDesc = +u""" +223 +""", +) + +entry( + index = 211, + label = "CH3CHO <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.1e+15, 's^-1'), + n = 0, + Ea = (337900, 'J/mol'), + T0 = (1, 'K'), + comment = '224', + ), + longDesc = +u""" +224 +""", +) + +entry( + index = 212, + label = "C2H3 + O2 <=> CH2HCO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)'), + n = -0.611, + Ea = (21879.6, 'J/mol'), + T0 = (1, 'K'), + comment = '225', + ), + longDesc = +u""" +225 +""", +) + +entry( + index = 213, + label = "C2H3 + HO2 => CH3 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '226', + ), + longDesc = +u""" +226 +""", +) + +entry( + index = 214, + label = "C2H3 + CH2 <=> C3H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '227', + ), + longDesc = +u""" +227 +""", +) + +entry( + index = 215, + label = "C2H3 + C2H3 <=> H2CCCH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '228', + ), + longDesc = +u""" +228 +""", +) + +entry( + index = 216, + label = "C2H3 + C2H3 <=> C2H2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '229', + ), + longDesc = +u""" +229 +""", +) + +entry( + index = 217, + label = "C2H3 + C2H3 <=> i-C4H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '230', + ), + longDesc = +u""" +230 +""", +) + +entry( + index = 218, + label = "C2H3 + C2H3 <=> C4H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.94e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '231', + ), + longDesc = +u""" +231 +""", +) + +entry( + index = 219, + label = "C2H3 + CH2O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5420, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (24369.7, 'J/mol'), + T0 = (1, 'K'), + comment = '232', + ), + longDesc = +u""" +232 +""", +) + +entry( + index = 220, + label = "C2H3 + C2H5 <=> C3H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.9e+32, 'cm^3/(mol*s)'), + n = -5.22, + Ea = (81955.8, 'J/mol'), + T0 = (1, 'K'), + comment = '233', + ), + longDesc = +u""" +233 +""", +) + +entry( + index = 221, + label = "C2H3 + H2O2 <=> C2H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.21e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2469.4, 'J/mol'), + T0 = (1, 'K'), + comment = '234', + ), + longDesc = +u""" +234 +""", +) + +entry( + index = 222, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '235', + ), + longDesc = +u""" +235 +""", +) + +entry( + index = 223, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.92e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '236', + ), + longDesc = +u""" +236 +""", +) + +entry( + index = 224, + label = "C2H4 + O2 <=> CH2HCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (153818, 'J/mol'), + T0 = (1, 'K'), + comment = '237', + ), + longDesc = +u""" +237 +""", +) + +entry( + index = 225, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (239457, 'J/mol'), + T0 = (1, 'K'), + comment = '238', + ), + longDesc = +u""" +238 +""", +) + +entry( + index = 226, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (235, 'cm^3/(mol*s)'), + n = 3.63, + Ea = (47143.1, 'J/mol'), + T0 = (1, 'K'), + comment = '239', + ), + longDesc = +u""" +239 +""", +) + +entry( + index = 227, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (500000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (18590.3, 'J/mol'), + T0 = (1, 'K'), + comment = '240', + ), + longDesc = +u""" +240 +""", +) + +entry( + index = 228, + label = "C2H4 + CH2 <=> C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '241', + ), + longDesc = +u""" +241 +""", +) + +entry( + index = 229, + label = "C2H4 + C2H <=> C4H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '242', + ), + longDesc = +u""" +242 +""", +) + +entry( + index = 230, + label = "C2H4 + C2H3 <=> C4H6 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (30597.3, 'J/mol'), + T0 = (1, 'K'), + comment = '243', + ), + longDesc = +u""" +243 +""", +) + +entry( + index = 231, + label = "C2H6 + O2 <=> C2H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (212019, 'J/mol'), + T0 = (1, 'K'), + comment = '244', + ), + longDesc = +u""" +244 +""", +) + +entry( + index = 232, + label = "C2H6 + CH2 <=> CH3 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (32052.3, 'J/mol'), + T0 = (1, 'K'), + comment = '245', + ), + longDesc = +u""" +245 +""", +) + +entry( + index = 233, + label = "C2H6 + C2H3 <=> C2H4 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (41572.4, 'J/mol'), + T0 = (1, 'K'), + comment = '246', + ), + longDesc = +u""" +246 +""", +) + +entry( + index = 234, + label = "C3H2 + O2 <=> C2H2 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '247', + ), + longDesc = +u""" +247 +""", +) + +entry( + index = 235, + label = "C3H2 + O <=> C2H + H + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '248', + ), + longDesc = +u""" +248 +""", +) + +entry( + index = 236, + label = "C3H2 + OH <=> C2H2 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '249', + ), + longDesc = +u""" +249 +""", +) + +entry( + index = 237, + label = "C3H2 + CH3 <=> C4H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '250', + ), + longDesc = +u""" +250 +""", +) + +entry( + index = 238, + label = "H2CCCH + O2 <=> CO2 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (11997.8, 'J/mol'), + T0 = (1, 'K'), + comment = '251', + ), + longDesc = +u""" +251 +""", +) + +entry( + index = 239, + label = "H2CCCH + O2 <=> CO + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (11997.8, 'J/mol'), + T0 = (1, 'K'), + comment = '252', + ), + longDesc = +u""" +252 +""", +) + +entry( + index = 240, + label = "H2CCCH + O <=> CH2O + C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '253', + ), + longDesc = +u""" +253 +""", +) + +entry( + index = 241, + label = "H2CCCH + H <=> C3H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '254', + ), + longDesc = +u""" +254 +""", +) + +entry( + index = 242, + label = "H2CCCH + OH <=> HCO + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '255', + ), + longDesc = +u""" +255 +""", +) + +entry( + index = 243, + label = "H2CCCH + CH <=> H2CCCCH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '256', + ), + longDesc = +u""" +256 +""", +) + +entry( + index = 244, + label = "H2CCCH + CH3 <=> C4H6", + degeneracy = 1, + duplicate = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.6e+58, 'cm^6/(mol^2*s)'), + n = -11.94, + Ea = (37706.1, 'J/mol'), + T0 = (1, 'K'), + ), + efficiencies = {}, + comment = '257', + ), + longDesc = +u""" +257 +""", +) + +entry( + index = 245, + label = "H2CCCH + H <=> C3H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(9e+15, 'cm^6/(mol^2*s)'), n=1, Ea=(0, 'J/mol'), T0=(1, 'K')), + alpha = 0.5, + T3 = (1e+30, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + comment = '258', + ), + longDesc = +u""" +258 +""", +) + +entry( + index = 246, + label = "C3H4 + O2 <=> H2CCCH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (212019, 'J/mol'), + T0 = (1, 'K'), + comment = '259', + ), + longDesc = +u""" +259 +""", +) + +entry( + index = 247, + label = "C3H4 + O <=> HCCO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (8314.47, 'J/mol'), + T0 = (1, 'K'), + comment = '260', + ), + longDesc = +u""" +260 +""", +) + +entry( + index = 248, + label = "C3H4 + O <=> OH + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+10, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (31595, 'J/mol'), + T0 = (1, 'K'), + comment = '261', + ), + longDesc = +u""" +261 +""", +) + +entry( + index = 249, + label = "C3H4 + O <=> C2H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.011, 'cm^3/(mol*s)'), + n = 4.6, + Ea = (-17643.3, 'J/mol'), + T0 = (1, 'K'), + comment = '262', + ), + longDesc = +u""" +262 +""", +) + +entry( + index = 250, + label = "C3H4 + O <=> CO + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (6651.58, 'J/mol'), + T0 = (1, 'K'), + comment = '263', + ), + longDesc = +u""" +263 +""", +) + +entry( + index = 251, + label = "C3H4 + H <=> CH3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (9977.37, 'J/mol'), + T0 = (1, 'K'), + comment = '264', + ), + longDesc = +u""" +264 +""", +) + +entry( + index = 252, + label = "C3H4 + H <=> C3H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(3e+24, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'J/mol'), T0=(1, 'K')), + alpha = 0.8, + T3 = (1e+15, 'K'), + T1 = (1e+30, 'K'), + efficiencies = {}, + comment = '265', + ), + longDesc = +u""" +265 +""", +) + +entry( + index = 253, + label = "C3H4 + HO2 <=> H2CCCH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9600, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (56538.4, 'J/mol'), + T0 = (1, 'K'), + comment = '266', + ), + longDesc = +u""" +266 +""", +) + +entry( + index = 254, + label = "C3H4 + H <=> H2CCCH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '267', + ), + longDesc = +u""" +267 +""", +) + +entry( + index = 255, + label = "C3H4 + OH <=> CH2CO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-3325.79, 'J/mol'), + T0 = (1, 'K'), + comment = '268', + ), + longDesc = +u""" +268 +""", +) + +entry( + index = 256, + label = "C3H4 + OH <=> H2CCCH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (415.724, 'J/mol'), + T0 = (1, 'K'), + comment = '269', + ), + longDesc = +u""" +269 +""", +) + +entry( + index = 257, + label = "C3H4 + CH3 <=> H2CCCH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (32010.7, 'J/mol'), + T0 = (1, 'K'), + comment = '270', + ), + longDesc = +u""" +270 +""", +) + +entry( + index = 258, + label = "C3H4 + C2H <=> H2CCCH + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '271', + ), + longDesc = +u""" +271 +""", +) + +entry( + index = 259, + label = "C3H4 + C2H3 <=> H2CCCH + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (19539, 'J/mol'), + T0 = (1, 'K'), + comment = '272', + ), + longDesc = +u""" +272 +""", +) + +entry( + index = 260, + label = "C3H4 + C2H5 <=> H2CCCH + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (27437.8, 'J/mol'), + T0 = (1, 'K'), + comment = '273', + ), + longDesc = +u""" +273 +""", +) + +entry( + index = 261, + label = "C3H5 + O2 <=> CO + CH2O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (78571.8, 'J/mol'), + T0 = (1, 'K'), + comment = '274', + ), + longDesc = +u""" +274 +""", +) + +entry( + index = 262, + label = "C3H5 + O2 <=> C3H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (94785, 'J/mol'), + T0 = (1, 'K'), + comment = '275', + ), + longDesc = +u""" +275 +""", +) + +entry( + index = 263, + label = "C3H5 + O <=> CH2CO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '276', + ), + longDesc = +u""" +276 +""", +) + +entry( + index = 264, + label = "C3H5 + O => C2H4 + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.81e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '277', + ), + longDesc = +u""" +277 +""", +) + +entry( + index = 265, + label = "CH3 + C2H3 <=> C3H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+24, 'cm^3/(mol*s)'), + n = -2.83, + Ea = (77905.8, 'J/mol'), + T0 = (1, 'K'), + comment = '278', + ), + longDesc = +u""" +278 +""", +) + +entry( + index = 266, + label = "C3H5 + H <=> C3H4 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '279', + ), + longDesc = +u""" +279 +""", +) + +entry( + index = 267, + label = "C3H5 + OH <=> CH2O + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '280', + ), + longDesc = +u""" +280 +""", +) + +entry( + index = 268, + label = "C3H5 + OH <=> C3H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.02e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '281', + ), + longDesc = +u""" +281 +""", +) + +entry( + index = 269, + label = "C3H5 + HO2 <=> OH + HCO + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '282', + ), + longDesc = +u""" +282 +""", +) + +entry( + index = 270, + label = "C3H5 + HO2 => C2H3 + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.25e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '283', + ), + longDesc = +u""" +283 +""", +) + +entry( + index = 271, + label = "C3H5 + C2H3 <=> C3H4 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '284', + ), + longDesc = +u""" +284 +""", +) + +entry( + index = 272, + label = "C3H5 + C2H5 <=> C3H4 + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.64e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-550.418, 'J/mol'), + T0 = (1, 'K'), + comment = '285', + ), + longDesc = +u""" +285 +""", +) + +entry( + index = 273, + label = "C3H5 + C2H5 <=> C2H4 + C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-548.755, 'J/mol'), + T0 = (1, 'K'), + comment = '286', + ), + longDesc = +u""" +286 +""", +) + +entry( + index = 274, + label = "C3H5 + C3H4 <=> H2CCCH + C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (32010.7, 'J/mol'), + T0 = (1, 'K'), + comment = '287', + ), + longDesc = +u""" +287 +""", +) + +entry( + index = 275, + label = "C3H5 + C3H5 <=> C3H4 + C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.43e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1097.51, 'J/mol'), + T0 = (1, 'K'), + comment = '288', + ), + longDesc = +u""" +288 +""", +) + +entry( + index = 276, + label = "C3H5 + CH2O <=> C3H6 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (76119, 'J/mol'), + T0 = (1, 'K'), + comment = '289', + ), + longDesc = +u""" +289 +""", +) + +entry( + index = 277, + label = "C3H5 + C2H3 <=> C3H6 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '290', + ), + longDesc = +u""" +290 +""", +) + +entry( + index = 278, + label = "CH3 + C2H3 <=> C3H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.27e+58, 'cm^6/(mol^2*s)'), + n = -11.94, + Ea = (40881.1, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.175, + T3 = (1340.6, 'K'), + T1 = (60000, 'K'), + T2 = (10140, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + comment = '291', + ), + longDesc = +u""" +291 +""", +) + +entry( + index = 279, + label = "C3H5 + H <=> C3H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.67e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.33e+60, 'cm^6/(mol^2*s)'), + n = -12, + Ea = (24971.9, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.02, + T3 = (1096.6, 'K'), + T1 = (1096.6, 'K'), + T2 = (6859.5, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + comment = '292', + ), + longDesc = +u""" +292 +""", +) + +entry( + index = 280, + label = "C3H6 <=> C3H4 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 's^-1'), + n = 0, + Ea = (332579, 'J/mol'), + T0 = (1, 'K'), + comment = '293', + ), + longDesc = +u""" +293 +""", +) + +entry( + index = 281, + label = "C3H6 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+12, 's^-1'), + n = 0, + Ea = (291007, 'J/mol'), + T0 = (1, 'K'), + comment = '294', + ), + longDesc = +u""" +294 +""", +) + +entry( + index = 282, + label = "C3H6 + O2 <=> C3H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1080, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (149494, 'J/mol'), + T0 = (1, 'K'), + comment = '295', + ), + longDesc = +u""" +295 +""", +) + +entry( + index = 283, + label = "C3H6 + O <=> CH3 + CH3CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.11e+06, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (-2610.74, 'J/mol'), + T0 = (1, 'K'), + comment = '296', + ), + longDesc = +u""" +296 +""", +) + +entry( + index = 284, + label = "C3H6 + O <=> CH2CO + CH3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+08, 'cm^3/(mol*s)'), + n = 1.65, + Ea = (1368.31, 'J/mol'), + T0 = (1, 'K'), + comment = '297', + ), + longDesc = +u""" +297 +""", +) + +entry( + index = 285, + label = "C3H6 + O <=> C3H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (24604.5, 'J/mol'), + T0 = (1, 'K'), + comment = '298', + ), + longDesc = +u""" +298 +""", +) + +entry( + index = 286, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (67600, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (-4739.25, 'J/mol'), + T0 = (1, 'K'), + comment = '299', + ), + longDesc = +u""" +299 +""", +) + +entry( + index = 287, + label = "C3H6 + O <=> C2H4 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (67600, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (-4739.25, 'J/mol'), + T0 = (1, 'K'), + comment = '300', + ), + longDesc = +u""" +300 +""", +) + +entry( + index = 288, + label = "C3H6 + H <=> C3H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.46e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (18483.1, 'J/mol'), + T0 = (1, 'K'), + comment = '301', + ), + longDesc = +u""" +301 +""", +) + +entry( + index = 289, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (8e+21, 'cm^3/(mol*s)'), + n = -2.39, + Ea = (46062.2, 'J/mol'), + T0 = (1, 'K'), + comment = '302', + ), + longDesc = +u""" +302 +""", +) + +entry( + index = 290, + label = "C3H6 + OH <=> C3H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.12e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1255.49, 'J/mol'), + T0 = (1, 'K'), + comment = '303', + ), + longDesc = +u""" +303 +""", +) + +entry( + index = 291, + label = "C3H6 + OH <=> C2H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '304', + ), + longDesc = +u""" +304 +""", +) + +entry( + index = 292, + label = "C3H6 + HO2 <=> C3H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9640, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (58226.2, 'J/mol'), + T0 = (1, 'K'), + comment = '305', + ), + longDesc = +u""" +305 +""", +) + +entry( + index = 293, + label = "C3H6 + CH3 <=> C3H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.21, 'cm^3/(mol*s)'), + n = 3.5, + Ea = (23771.1, 'J/mol'), + T0 = (1, 'K'), + comment = '306', + ), + longDesc = +u""" +306 +""", +) + +entry( + index = 294, + label = "C3H6 + CH2 <=> C3H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (25774.9, 'J/mol'), + T0 = (1, 'K'), + comment = '307', + ), + longDesc = +u""" +307 +""", +) + +entry( + index = 295, + label = "C3H6 + C2H <=> C3H4 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '308', + ), + longDesc = +u""" +308 +""", +) + +entry( + index = 296, + label = "C3H6 + C2H3 <=> C3H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.02e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (60778.8, 'J/mol'), + T0 = (1, 'K'), + comment = '309', + ), + longDesc = +u""" +309 +""", +) + +entry( + index = 297, + label = "C3H6 + C2H5 <=> C3H5 + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (41073.5, 'J/mol'), + T0 = (1, 'K'), + comment = '310', + ), + longDesc = +u""" +310 +""", +) + +entry( + index = 298, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(1.595e+44, 'cm^6/(mol^2*s)'), n=-8.2, Ea=(0, 'J/mol'), T0=(1, 'K')), + alpha = 0.82, + T3 = (200, 'K'), + T1 = (1438, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '311', + ), + longDesc = +u""" +311 +""", +) + +entry( + index = 299, + label = "CH2O + H <=> CH2OH", + degeneracy = 1, + duplicate = True, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.4e+11, 'cm^3/(mol*s)'), n=0.5, Ea=(14966, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.27e+32, 'cm^6/(mol^2*s)'), + n = -4.82, + Ea = (27146.8, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7187, + T3 = (103, 'K'), + T1 = (1291, 'K'), + T2 = (4160, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '312', + ), + longDesc = +u""" +312 +""", +) + +entry( + index = 300, + label = "CH2O + H <=> CH3O", + degeneracy = 1, + duplicate = True, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.08e+11, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (10808.8, 'J/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.2e+30, 'cm^6/(mol^2*s)'), + n = -4.8, + Ea = (23114.2, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.758, + T3 = (94, 'K'), + T1 = (1555, 'K'), + T2 = (4200, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '313', + ), + longDesc = +u""" +313 +""", +) + +entry( + index = 301, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.06e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (357.522, 'J/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.36e+31, 'cm^6/(mol^2*s)'), + n = -4.65, + Ea = (21118.8, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.61, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '314', + ), + longDesc = +u""" +314 +""", +) + +entry( + index = 302, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.43e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (207.862, 'J/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (117068, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '315', + ), + longDesc = +u""" +315 +""", +) + +entry( + index = 303, + label = "CH3O + H <=> H + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.15e+07, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (6751.35, 'J/mol'), + T0 = (1, 'K'), + comment = '316', + ), + longDesc = +u""" +316 +""", +) + +entry( + index = 304, + label = "CH2OH + H <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.28e+13, 'cm^3/(mol*s)'), + n = -0.1, + Ea = (2535.91, 'J/mol'), + T0 = (1, 'K'), + comment = '317', + ), + longDesc = +u""" +317 +""", +) + +entry( + index = 305, + label = "CH3O + H <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.62e+14, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (4448.24, 'J/mol'), + T0 = (1, 'K'), + comment = '318', + ), + longDesc = +u""" +318 +""", +) + +entry( + index = 306, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+09, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (18790.7, 'J/mol'), + T0 = (1, 'K'), + comment = '319', + ), + longDesc = +u""" +319 +""", +) + +entry( + index = 307, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+09, 'cm^3/(mol*s)'), + n = 1.24, + Ea = (18790.7, 'J/mol'), + T0 = (1, 'K'), + comment = '320', + ), + longDesc = +u""" +320 +""", +) + +entry( + index = 308, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.1e+06, 'cm^3/(mol*s)'), + n = 1.92, + Ea = (-1197.28, 'J/mol'), + T0 = (1, 'K'), + comment = '321', + ), + longDesc = +u""" +321 +""", +) + +entry( + index = 309, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+06, 'cm^3/(mol*s)'), + n = 1.92, + Ea = (-1197.28, 'J/mol'), + T0 = (1, 'K'), + comment = '322', + ), + longDesc = +u""" +322 +""", +) + +entry( + index = 310, + label = "CH3OH + CH2(S) <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '323', + ), + longDesc = +u""" +323 +""", +) + +entry( + index = 311, + label = "CH3OH + CH2 <=> CH2OH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (29932.1, 'J/mol'), + T0 = (1, 'K'), + comment = '324', + ), + longDesc = +u""" +324 +""", +) + +entry( + index = 312, + label = "CH3OH + CH2 <=> CH3O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (28684.9, 'J/mol'), + T0 = (1, 'K'), + comment = '325', + ), + longDesc = +u""" +325 +""", +) + +entry( + index = 313, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (20, 'cm^3/(mol*s)'), + n = 3.45, + Ea = (33424.2, 'J/mol'), + T0 = (1, 'K'), + comment = '326', + ), + longDesc = +u""" +326 +""", +) + +entry( + index = 314, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (10, 'cm^3/(mol*s)'), + n = 3.45, + Ea = (33424.2, 'J/mol'), + T0 = (1, 'K'), + comment = '327', + ), + longDesc = +u""" +327 +""", +) + +entry( + index = 315, + label = "CH3OH + C2H <=> CH2OH + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '328', + ), + longDesc = +u""" +328 +""", +) + +entry( + index = 316, + label = "CH3OH + C2H <=> CH3O + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '329', + ), + longDesc = +u""" +329 +""", +) + +entry( + index = 317, + label = "CH3OH + C2H3 <=> CH2OH + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (31.9, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (29932.1, 'J/mol'), + T0 = (1, 'K'), + comment = '330', + ), + longDesc = +u""" +330 +""", +) + +entry( + index = 318, + label = "CH3OH + C2H3 <=> CH3O + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (14.4, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (28684.9, 'J/mol'), + T0 = (1, 'K'), + comment = '331', + ), + longDesc = +u""" +331 +""", +) + +entry( + index = 319, + label = "CH3O + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (12471.7, 'J/mol'), + T0 = (1, 'K'), + comment = '332', + ), + longDesc = +u""" +332 +""", +) + +entry( + index = 320, + label = "CH3O + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '333', + ), + longDesc = +u""" +333 +""", +) + +entry( + index = 321, + label = "CH3O + CH2O <=> CH3OH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (12471.7, 'J/mol'), + T0 = (1, 'K'), + comment = '334', + ), + longDesc = +u""" +334 +""", +) + +entry( + index = 322, + label = "CH2OH + CH2 <=> C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '335', + ), + longDesc = +u""" +335 +""", +) + +entry( + index = 323, + label = "CH2OH + CH2 <=> CH2O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '336', + ), + longDesc = +u""" +336 +""", +) + +entry( + index = 324, + label = "CH2OH + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '337', + ), + longDesc = +u""" +337 +""", +) + +entry( + index = 325, + label = "CH2OH + C2H <=> CH2O + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '338', + ), + longDesc = +u""" +338 +""", +) + +entry( + index = 326, + label = "CH2OH + C2H2 <=> CH2O + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (37415.1, 'J/mol'), + T0 = (1, 'K'), + comment = '339', + ), + longDesc = +u""" +339 +""", +) + +entry( + index = 327, + label = "CH2OH + C2H3 <=> CH2O + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '340', + ), + longDesc = +u""" +340 +""", +) + +entry( + index = 328, + label = "CH2OH + C2H5 <=> CH2O + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '341', + ), + longDesc = +u""" +341 +""", +) + +entry( + index = 329, + label = "CH2OH + HCO <=> CH2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '342', + ), + longDesc = +u""" +342 +""", +) + +entry( + index = 330, + label = "CH2OH + CH2OH <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '343', + ), + longDesc = +u""" +343 +""", +) + +entry( + index = 331, + label = "CH3O + HO2 <=> CH2O + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '344', + ), + longDesc = +u""" +344 +""", +) + +entry( + index = 332, + label = "CH2OH + HCO <=> CH3OH + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '345', + ), + longDesc = +u""" +345 +""", +) + +entry( + index = 333, + label = "CH2OH + CH2O <=> CH3OH + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5500, 'cm^3/(mol*s)'), + n = 2.8, + Ea = (24527.7, 'J/mol'), + T0 = (1, 'K'), + comment = '346', + ), + longDesc = +u""" +346 +""", +) + +entry( + index = 334, + label = "CH2OH + CH3O <=> CH3OH + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '347', + ), + longDesc = +u""" +347 +""", +) + +entry( + index = 335, + label = "CH2OH + C2H5 <=> CH3OH + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '348', + ), + longDesc = +u""" +348 +""", +) + +entry( + index = 336, + label = "CH3O + CO <=> CH3 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.57e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (49388, 'J/mol'), + T0 = (1, 'K'), + comment = '349', + ), + longDesc = +u""" +349 +""", +) + +entry( + index = 337, + label = "CH3O + CH3 <=> CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '350', + ), + longDesc = +u""" +350 +""", +) + +entry( + index = 338, + label = "CH3O + C2H5 <=> CH2O + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '351', + ), + longDesc = +u""" +351 +""", +) + +entry( + index = 339, + label = "CH3O + C2H3 <=> CH2O + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '352', + ), + longDesc = +u""" +352 +""", +) + +entry( + index = 340, + label = "CH3OH <=> CH2(S) + H2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(7e+15, 'cm^3/(mol*s)'), n=0, Ea=(278019, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '353', + ), + longDesc = +u""" +353 +""", +) + +entry( + index = 341, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (12901.3, 'J/mol'), + T0 = (1, 'K'), + comment = '354', + ), + longDesc = +u""" +354 +""", +) + +entry( + index = 342, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19592.1, 'J/mol'), + T0 = (1, 'K'), + comment = '355', + ), + longDesc = +u""" +355 +""", +) + +entry( + index = 343, + label = "CH3OH + O2 <=> CH2OH + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.2e+06, 'cm^3/(mol*s)'), + n = 1.92, + Ea = (-1197.28, 'J/mol'), + T0 = (1, 'K'), + comment = '356\nRxn 356 commented out because reverse rate coefficient is above Z', + ), + longDesc = +u""" +356 +Rxn 356 commented out because reverse rate coefficient is above Z +""", +) + +entry( + index = 344, + label = "CH3CHO + OH <=> CH2HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.37e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-2594.36, 'J/mol'), + T0 = (1, 'K'), + comment = '357\nC2H5O2H = C2H5O+OH 6.460E+14 0.0000 21700.00\n358\nC2H5+HO2 = C2H5O+OH 3.240E+13 0.0000 0.00\n359\nC2H5O = CH3+CH2O 1.000E+15 0.0000 10900.00\n360\nC2H5O+O2 = CH3CHO+HO2 1.820E+11 0.0000 468.04\n361', + ), + longDesc = +u""" +357 +C2H5O2H = C2H5O+OH 6.460E+14 0.0000 21700.00 +358 +C2H5+HO2 = C2H5O+OH 3.240E+13 0.0000 0.00 +359 +C2H5O = CH3+CH2O 1.000E+15 0.0000 10900.00 +360 +C2H5O+O2 = CH3CHO+HO2 1.820E+11 0.0000 468.04 +361 +""", +) + +entry( + index = 345, + label = "CH3CHO + O <=> CH2HCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.72e+13, 'cm^3/(mol*s)'), + n = -0.2, + Ea = (14896.6, 'J/mol'), + T0 = (1, 'K'), + comment = '362', + ), + longDesc = +u""" +362 +""", +) + +entry( + index = 346, + label = "CH3CHO + H <=> CH2HCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.85e+12, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (22428.5, 'J/mol'), + T0 = (1, 'K'), + comment = '363', + ), + longDesc = +u""" +363 +""", +) + +entry( + index = 347, + label = "CH3CHO + CH3 <=> CH2HCO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (24.5, 'cm^3/(mol*s)'), + n = 3.1, + Ea = (23976.8, 'J/mol'), + T0 = (1, 'K'), + comment = '364', + ), + longDesc = +u""" +364 +""", +) + +entry( + index = 348, + label = "CH3CHO + HO2 <=> CH2HCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.32e+11, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (62348.1, 'J/mol'), + T0 = (1, 'K'), + comment = '365', + ), + longDesc = +u""" +365 +""", +) + +entry( + index = 349, + label = "C2H5OH <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6e+23, 's^-1'), n=-1.68, Ea=(376679, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.88e+85, 'cm^3/(mol*s)'), + n = -18.81, + Ea = (477791, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (200, 'K'), + T1 = (890, 'K'), + T2 = (4600, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + comment = '366', + ), + longDesc = +u""" +366 +""", +) + +entry( + index = 350, + label = "C2H5OH <=> C2H4 + H2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(2.79e+13, 's^-1'), n=0.09, Ea=(274948, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.57e+83, 'cm^3/(mol*s)'), + n = -18.85, + Ea = (359401, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (350, 'K'), + T1 = (800, 'K'), + T2 = (3800, 'K'), + efficiencies = {'O': 6}, + comment = '367', + ), + longDesc = +u""" +367 +""", +) + +entry( + index = 351, + label = "C2H5OH <=> C2H5 + OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.25e+23, 's^-1'), n=-1.54, Ea=(401930, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.85e+85, 'cm^3/(mol*s)'), + n = -18.81, + Ea = (477791, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (300, 'K'), + T1 = (900, 'K'), + T2 = (5000, 'K'), + efficiencies = {'[C-]#[O+]': 2, '[H][H]': 2, 'O=C=O': 3, 'O': 5}, + comment = '368', + ), + longDesc = +u""" +368 +""", +) + +entry( + index = 352, + label = "C2H5OH + OH <=> CH2CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.81e+11, 'cm^3/(mol*s)'), + n = 0.4, + Ea = (3000.28, 'J/mol'), + T0 = (1, 'K'), + comment = '369', + ), + longDesc = +u""" +369 +""", +) + +entry( + index = 353, + label = "C2H5OH + OH <=> CH3CHOH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.09e+10, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (-1590.06, 'J/mol'), + T0 = (1, 'K'), + comment = '370', + ), + longDesc = +u""" +370 +""", +) + +entry( + index = 354, + label = "C2H5OH + H <=> CH2CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+06, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (21340.6, 'J/mol'), + T0 = (1, 'K'), + comment = '371\nC2H5OH+OH = CH3CH2O+H2O 1.050E+10 0.8000 360.85\n372', + ), + longDesc = +u""" +371 +C2H5OH+OH = CH3CH2O+H2O 1.050E+10 0.8000 360.85 +372 +""", +) + +entry( + index = 355, + label = "C2H5OH + H <=> CH3CHOH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.29e+07, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (11842, 'J/mol'), + T0 = (1, 'K'), + comment = '373', + ), + longDesc = +u""" +373 +""", +) + +entry( + index = 356, + label = "C2H5OH + O <=> CH2CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.41e+07, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (22847, 'J/mol'), + T0 = (1, 'K'), + comment = '374\nC2H5OH+H = CH3CH2O+H2 7.500E+06 1.6000 1529.94\n375', + ), + longDesc = +u""" +374 +C2H5OH+H = CH3CH2O+H2 7.500E+06 1.6000 1529.94 +375 +""", +) + +entry( + index = 357, + label = "C2H5OH + O <=> CH3CHOH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (7615.64, 'J/mol'), + T0 = (1, 'K'), + comment = '376', + ), + longDesc = +u""" +376 +""", +) + +entry( + index = 358, + label = "C2H5OH + CH3 <=> CH2CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (219, 'cm^3/(mol*s)'), + n = 3.2, + Ea = (40254.3, 'J/mol'), + T0 = (1, 'K'), + comment = '377\nC2H5OH+O = CH3CH2O+OH 1.580E+07 2.0000 2239.56\n378', + ), + longDesc = +u""" +377 +C2H5OH+O = CH3CH2O+OH 1.580E+07 2.0000 2239.56 +378 +""", +) + +entry( + index = 359, + label = "C2H5OH + CH3 <=> CH3CHOH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (728, 'cm^3/(mol*s)'), + n = 3, + Ea = (33266.3, 'J/mol'), + T0 = (1, 'K'), + comment = '379', + ), + longDesc = +u""" +379 +""", +) + +entry( + index = 360, + label = "C2H5OH + HO2 <=> CH3CHOH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8200, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (45191.9, 'J/mol'), + T0 = (1, 'K'), + comment = '380\nC2H5OH+CH3 = CH3CH2O+CH4 1.450E+02 3.0000 3850.03\n381', + ), + longDesc = +u""" +380 +C2H5OH+CH3 = CH3CH2O+CH4 1.450E+02 3.0000 3850.03 +381 +""", +) + +entry( + index = 361, + label = "C2H5OH + HO2 <=> CH2CH2OH + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (24300, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (66114.1, 'J/mol'), + T0 = (1, 'K'), + comment = '382', + ), + longDesc = +u""" +382 +""", +) + +entry( + index = 362, + label = "C2H4 + OH <=> CH2CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-9958.99, 'J/mol'), + T0 = (1, 'K'), + comment = '383\nC2H5OH+HO2 = CH3CH2O+H2O2 3.800E+12 0.0000 12078.51\n384', + ), + longDesc = +u""" +383 +C2H5OH+HO2 = CH3CH2O+H2O2 3.800E+12 0.0000 12078.51 +384 +""", +) + +entry( + index = 363, + label = "CH3CHOH + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.82e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (21005.8, 'J/mol'), + T0 = (1, 'K'), + comment = '385\nC2H5+HO2 = CH3CH2O+OH 4.000E+13 0.0000 0.00\n386\nCH3CH2O+M = CH3CHO+H+M 4.000E+06 1.4200 10300.60\n387\nCH3CH2O+M = CH3+CH2O+M 1.600E+14 -0.2200 13700.75\n388\nCH3CH2O+O2 = CH3CHO+HO2 4.000E+10 0.0000 553.60\n389\nCH3CH2O+CO = C2H5+CO2 4.680E+02 3.2000 2707.60\n390\nCH3CH2O+H = CH3+CH2OH 3.000E+13 0.0000 0.00\n391\nCH3CH2O+H = C2H4+H2O 3.000E+13 0.0000 0.00\n392\nCH3CH2O+OH = CH3CHO+H2O 1.000E+13 0.0000 0.00\n393', + ), + longDesc = +u""" +385 +C2H5+HO2 = CH3CH2O+OH 4.000E+13 0.0000 0.00 +386 +CH3CH2O+M = CH3CHO+H+M 4.000E+06 1.4200 10300.60 +387 +CH3CH2O+M = CH3+CH2O+M 1.600E+14 -0.2200 13700.75 +388 +CH3CH2O+O2 = CH3CHO+HO2 4.000E+10 0.0000 553.60 +389 +CH3CH2O+CO = C2H5+CO2 4.680E+02 3.2000 2707.60 +390 +CH3CH2O+H = CH3+CH2OH 3.000E+13 0.0000 0.00 +391 +CH3CH2O+H = C2H4+H2O 3.000E+13 0.0000 0.00 +392 +CH3CH2O+OH = CH3CHO+H2O 1.000E+13 0.0000 0.00 +393 +""", +) + +entry( + index = 364, + label = "CH3CHOH + O <=> CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '394', + ), + longDesc = +u""" +394 +""", +) + +entry( + index = 365, + label = "CH3CHOH + H <=> C2H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '395', + ), + longDesc = +u""" +395 +""", +) + +entry( + index = 366, + label = "CH3CHOH + H <=> CH3 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '396', + ), + longDesc = +u""" +396 +""", +) + +entry( + index = 367, + label = "CH3CHOH + HO2 <=> CH3CHO + OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '397', + ), + longDesc = +u""" +397 +""", +) + +entry( + index = 368, + label = "CH3CHOH + OH <=> CH3CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '398', + ), + longDesc = +u""" +398 +""", +) + +entry( + index = 369, + label = "CH3CHOH <=> CH3CHO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(104611, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 2, 'O=C=O': 2, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + comment = '399', + ), + longDesc = +u""" +399 +""", +) + +entry( + index = 370, + label = "C2H2 + O2 <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+15, 'cm^3/(mol*s)'), + n = -0.54, + Ea = (187192, 'J/mol'), + T0 = (1, 'K'), + comment = '400', + ), + longDesc = +u""" +400 +""", +) + +entry( + index = 371, + label = "C2H4 + OH <=> CH2O + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (24866.8, 'J/mol'), + T0 = (1, 'K'), + comment = '401', + ), + longDesc = +u""" +401 +""", +) + +entry( + index = 372, + label = "C2H4 + OH <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (24866.8, 'J/mol'), + T0 = (1, 'K'), + comment = '402', + ), + longDesc = +u""" +402 +""", +) + +entry( + index = 373, + label = "C2H2 + CH3 <=> C3H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.06e+11, 'cm^3/(mol*s)'), + n = 0.28, + Ea = (32426.4, 'J/mol'), + T0 = (1, 'K'), + comment = '403', + ), + longDesc = +u""" +403 +""", +) + +entry( + index = 374, + label = "CH4 + CH3 <=> CH4 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.02e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (60512.7, 'J/mol'), + T0 = (1, 'K'), + comment = '404', + ), + longDesc = +u""" +404 +""", +) + +entry( + index = 375, + label = "CH4 + CH3 <=> C2H6 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.02e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (167004, 'J/mol'), + T0 = (1, 'K'), + comment = '405', + ), + longDesc = +u""" +405 +""", +) + +entry( + index = 376, + label = "CH4 + CH3 <=> C2H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (96456.2, 'J/mol'), + T0 = (1, 'K'), + comment = '406', + ), + longDesc = +u""" +406 +""", +) + +entry( + index = 377, + label = "C2H + C2H6 <=> C2H2 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.06e+12, 'cm^3/(mol*s)'), + n = 0.28, + Ea = (-515.497, 'J/mol'), + T0 = (1, 'K'), + comment = '407', + ), + longDesc = +u""" +407 +""", +) + +entry( + index = 378, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+07, 'cm^3/(mol*s)'), + n = 1.4, + Ea = (9229.06, 'J/mol'), + T0 = (1, 'K'), + comment = '408', + ), + longDesc = +u""" +408 +""", +) + +entry( + index = 379, + label = "C2H2 + O <=> CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.03e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (18873.9, 'J/mol'), + T0 = (1, 'K'), + comment = '409', + ), + longDesc = +u""" +409 +""", +) + +entry( + index = 380, + label = "C3H8 <=> CH3 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (352534, 'J/mol'), + T0 = (1, 'K'), + comment = '410', + ), + longDesc = +u""" +410 +""", +) + +entry( + index = 381, + label = "C4H <=> C4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 's^-1'), + n = 0, + Ea = (482239, 'J/mol'), + T0 = (1, 'K'), + comment = '411', + ), + longDesc = +u""" +411 +""", +) + +entry( + index = 382, + label = "C4H + H <=> C4H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(3e+13, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '412', + ), + longDesc = +u""" +412 +""", +) + +entry( + index = 383, + label = "C4H2 + H <=> H2CCCCH", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (1.1e+30, 'cm^3/(mol*s)'), + n = -4.92, + Ea = (44898.1, 'J/mol'), + T0 = (1, 'K'), + comment = '413', + ), + longDesc = +u""" +413 +""", +) + +entry( + index = 384, + label = "C4H2 + H2 <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (222828, 'J/mol'), + T0 = (1, 'K'), + comment = '414', + ), + longDesc = +u""" +414 +""", +) + +entry( + index = 385, + label = "C2H2 + C2H <=> H2CCCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.17e+36, 'cm^3/(mol*s)'), + n = -7.3, + Ea = (36500.5, 'J/mol'), + T0 = (1, 'K'), + comment = '415', + ), + longDesc = +u""" +415 +""", +) + +entry( + index = 386, + label = "C3H2 + CH2 <=> H2CCCCH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '416', + ), + longDesc = +u""" +416 +""", +) + +entry( + index = 387, + label = "H2CCCCH + H <=> C4H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '417', + ), + longDesc = +u""" +417 +""", +) + +entry( + index = 388, + label = "H2CCCCH + O <=> CH2CO + C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '418', + ), + longDesc = +u""" +418 +""", +) + +entry( + index = 389, + label = "H2CCCCH + OH <=> C4H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '419', + ), + longDesc = +u""" +419 +""", +) + +entry( + index = 390, + label = "H2CCCCH + O2 <=> CH2CO + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '420', + ), + longDesc = +u""" +420 +""", +) + +entry( + index = 391, + label = "H2CCCCH + H2 <=> C2H2 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.01e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (83144.7, 'J/mol'), + T0 = (1, 'K'), + comment = '421', + ), + longDesc = +u""" +421 +""", +) + +entry( + index = 392, + label = "H2CCCCH + CH2 <=> C3H4 + C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '422', + ), + longDesc = +u""" +422 +""", +) + +entry( + index = 393, + label = "H2CCCCH + C2H3 <=> H2CCCH + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '423', + ), + longDesc = +u""" +423 +""", +) + +entry( + index = 394, + label = "C4H4 <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.4e+13, 's^-1'), + n = 0, + Ea = (320689, 'J/mol'), + T0 = (1, 'K'), + comment = '424', + ), + longDesc = +u""" +424 +""", +) + +entry( + index = 395, + label = "C4H4 <=> H2CCCCH + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.1e+20, 'cm^3/(mol*s)'), n=0, Ea=(412720, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '425', + ), + longDesc = +u""" +425 +""", +) + +entry( + index = 396, + label = "C4H4 + O <=> HCO + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+08, 'cm^3/(mol*s)'), + n = 1.44, + Ea = (2298.95, 'J/mol'), + T0 = (1, 'K'), + comment = '426', + ), + longDesc = +u""" +426 +""", +) + +entry( + index = 397, + label = "C4H4 + H <=> H2CCCCH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.01e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (24943.4, 'J/mol'), + T0 = (1, 'K'), + comment = '427', + ), + longDesc = +u""" +427 +""", +) + +entry( + index = 398, + label = "H2CCCH + CH2 <=> H + C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '428', + ), + longDesc = +u""" +428 +""", +) + +entry( + index = 399, + label = "C2H3 + C2H2 <=> H + C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (20786.2, 'J/mol'), + T0 = (1, 'K'), + comment = '429', + ), + longDesc = +u""" +429 +""", +) + +entry( + index = 400, + label = "C4H4 + O <=> C3H4 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7649.31, 'J/mol'), + T0 = (1, 'K'), + comment = '430', + ), + longDesc = +u""" +430 +""", +) + +entry( + index = 401, + label = "C4H4 + OH <=> H2CCCCH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (21001.5, 'J/mol'), + T0 = (1, 'K'), + comment = '431', + ), + longDesc = +u""" +431 +""", +) + +entry( + index = 402, + label = "C4H4 + C2H <=> C4H2 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '432', + ), + longDesc = +u""" +432 +""", +) + +entry( + index = 403, + label = "C4H4 + C2H <=> H2CCCCH + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '433', + ), + longDesc = +u""" +433 +""", +) + +entry( + index = 404, + label = "C4H4 + C2H3 <=> H2CCCCH + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (67762.9, 'J/mol'), + T0 = (1, 'K'), + comment = '434', + ), + longDesc = +u""" +434 +""", +) + +entry( + index = 405, + label = "i-C4H5 <=> C2H3 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 's^-1'), + n = 0, + Ea = (182503, 'J/mol'), + T0 = (1, 'K'), + comment = '435', + ), + longDesc = +u""" +435 +""", +) + +entry( + index = 406, + label = "i-C4H5 <=> C4H4 + H", + degeneracy = 1, + kinetics = Lindemann( + arrheniusHigh = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(207872, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius(A=(2e+15, 'cm^3/(mol*s)'), n=0, Ea=(174604, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '436', + ), + longDesc = +u""" +436 +""", +) + +entry( + index = 407, + label = "i-C4H5 + O2 <=> C4H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (12471.7, 'J/mol'), + T0 = (1, 'K'), + comment = '437', + ), + longDesc = +u""" +437 +""", +) + +entry( + index = 408, + label = "i-C4H5 + O2 <=> CH2CO + CH2HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+17, 'cm^3/(mol*s)'), + n = -1.8, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '438', + ), + longDesc = +u""" +438 +""", +) + +entry( + index = 409, + label = "i-C4H5 + H <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '439', + ), + longDesc = +u""" +439 +""", +) + +entry( + index = 410, + label = "i-C4H5 + H <=> C4H6", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+15, 'cm^6/(mol^2*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '440', + ), + longDesc = +u""" +440 +""", +) + +entry( + index = 411, + label = "i-C4H5 + H <=> H2CCCH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8314.47, 'J/mol'), + T0 = (1, 'K'), + comment = '441', + ), + longDesc = +u""" +441 +""", +) + +entry( + index = 412, + label = "i-C4H5 + OH <=> C4H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (4180.52, 'J/mol'), + T0 = (1, 'K'), + comment = '442', + ), + longDesc = +u""" +442 +""", +) + +entry( + index = 413, + label = "i-C4H5 + C2H <=> H2CCCH + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '443', + ), + longDesc = +u""" +443 +""", +) + +entry( + index = 414, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+15, 's^-1'), + n = 0, + Ea = (390780, 'J/mol'), + T0 = (1, 'K'), + comment = '444', + ), + longDesc = +u""" +444 +""", +) + +entry( + index = 415, + label = "C4H6 <=> C2H2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 's^-1'), + n = 0, + Ea = (307635, 'J/mol'), + T0 = (1, 'K'), + comment = '445', + ), + longDesc = +u""" +445 +""", +) + +entry( + index = 416, + label = "C4H6 <=> H2CCCH + CH3", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (2e+15, 's^-1'), + n = 0, + Ea = (311793, 'J/mol'), + T0 = (1, 'K'), + comment = '446', + ), + longDesc = +u""" +446 +""", +) + +entry( + index = 417, + label = "C4H6 + O2 <=> i-C4H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (236131, 'J/mol'), + T0 = (1, 'K'), + comment = '447', + ), + longDesc = +u""" +447 +""", +) + +entry( + index = 418, + label = "C4H6 + O <=> i-C4H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.11e+08, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (19501.6, 'J/mol'), + T0 = (1, 'K'), + comment = '448', + ), + longDesc = +u""" +448 +""", +) + +entry( + index = 419, + label = "C4H6 + O <=> C3H5 + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (3658.37, 'J/mol'), + T0 = (1, 'K'), + comment = '449', + ), + longDesc = +u""" +449 +""", +) + +entry( + index = 420, + label = "C4H6 + H <=> C3H4 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (8663.68, 'J/mol'), + T0 = (1, 'K'), + comment = '450', + ), + longDesc = +u""" +450 +""", +) + +entry( + index = 421, + label = "C4H6 + H <=> i-C4H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (660000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (38550, 'J/mol'), + T0 = (1, 'K'), + comment = '451', + ), + longDesc = +u""" +451 +""", +) + +entry( + index = 422, + label = "C4H6 + OH <=> i-C4H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1679.52, 'J/mol'), + T0 = (1, 'K'), + comment = '452', + ), + longDesc = +u""" +452 +""", +) + +entry( + index = 423, + label = "C4H6 + OH <=> C2H5 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '453', + ), + longDesc = +u""" +453 +""", +) + +entry( + index = 424, + label = "C4H6 + OH <=> CH3CHO + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-3325.79, 'J/mol'), + T0 = (1, 'K'), + comment = '454', + ), + longDesc = +u""" +454 +""", +) + +entry( + index = 425, + label = "C4H6 + CH3 <=> i-C4H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (64936, 'J/mol'), + T0 = (1, 'K'), + comment = '455', + ), + longDesc = +u""" +455 +""", +) + +entry( + index = 426, + label = "C4H6 + C2H3 <=> i-C4H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (82978.4, 'J/mol'), + T0 = (1, 'K'), + comment = '456', + ), + longDesc = +u""" +456 +""", +) + +entry( + index = 427, + label = "C4H6 + H2CCCH <=> i-C4H5 + C3H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (81731.3, 'J/mol'), + T0 = (1, 'K'), + comment = '457', + ), + longDesc = +u""" +457 +""", +) + +entry( + index = 428, + label = "nC4H7 <=> C4H6 + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(206199, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '458', + ), + longDesc = +u""" +458 +""", +) + +entry( + index = 429, + label = "nC4H7 <=> C2H4 + C2H3", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(154649, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '459', + ), + longDesc = +u""" +459 +""", +) + +entry( + index = 430, + label = "nC4H7 <=> C3H4 + CH3", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(135526, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '460', + ), + longDesc = +u""" +460 +""", +) + +entry( + index = 431, + label = "nC4H7 + O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '461', + ), + longDesc = +u""" +461 +""", +) + +entry( + index = 432, + label = "nC4H7 + H <=> C4H6 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.16e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '462', + ), + longDesc = +u""" +462 +""", +) + +entry( + index = 433, + label = "nC4H7 + CH3 <=> C4H6 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '463', + ), + longDesc = +u""" +463 +""", +) + +entry( + index = 434, + label = "nC4H7 + C2H3 <=> C4H6 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.98e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '464', + ), + longDesc = +u""" +464 +""", +) + +entry( + index = 435, + label = "nC4H7 + C2H5 <=> C4H6 + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.98e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '465', + ), + longDesc = +u""" +465 +""", +) + +entry( + index = 436, + label = "nC4H7 + C2H5 <=> C4H8 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.01e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '466', + ), + longDesc = +u""" +466 +""", +) + +entry( + index = 437, + label = "nC4H7 + C3H5 <=> C4H6 + C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '467', + ), + longDesc = +u""" +467 +""", +) + +entry( + index = 438, + label = "H2CCCH + C2H3 <=> C5H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6e+40, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (119812, 'J/mol'), + T0 = (1, 'K'), + comment = '468', + ), + longDesc = +u""" +468 +""", +) + +entry( + index = 439, + label = "H2CCCH + C2H2 <=> C5H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.87e+55, 'cm^3/(mol*s)'), + n = -12.5, + Ea = (17493.6, 'J/mol'), + T0 = (1, 'K'), + comment = '469', + ), + longDesc = +u""" +469 +""", +) + +entry( + index = 440, + label = "C5H5 + O2 <=> CH2CO + C2H2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+19, 'cm^3/(mol*s)'), + n = -2.48, + Ea = (45563.3, 'J/mol'), + T0 = (1, 'K'), + comment = '470', + ), + longDesc = +u""" +470 +""", +) + +entry( + index = 441, + label = "C5H6 + O2 <=> C5H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (104762, 'J/mol'), + T0 = (1, 'K'), + comment = '471', + ), + longDesc = +u""" +471 +""", +) + +entry( + index = 442, + label = "C5H5 + O <=> i-C4H5 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '472', + ), + longDesc = +u""" +472 +""", +) + +entry( + index = 443, + label = "C5H6 + H <=> C5H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (9453.55, 'J/mol'), + T0 = (1, 'K'), + comment = '473', + ), + longDesc = +u""" +473 +""", +) + +entry( + index = 444, + label = "C5H6 + H <=> C3H5 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (51549.7, 'J/mol'), + T0 = (1, 'K'), + comment = '474', + ), + longDesc = +u""" +474 +""", +) + +entry( + index = 445, + label = "C5H5 + H <=> C5H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '475', + ), + longDesc = +u""" +475 +""", +) + +entry( + index = 446, + label = "C5H5 + OH <=> CH2O + C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+15, 'cm^3/(mol*s)'), + n = 0, + Ea = (324264, 'J/mol'), + T0 = (1, 'K'), + comment = '476', + ), + longDesc = +u""" +476 +""", +) + +entry( + index = 447, + label = "C5H6 + OH <=> C5H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.43e+09, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-1870.76, 'J/mol'), + T0 = (1, 'K'), + comment = '477', + ), + longDesc = +u""" +477 +""", +) + +entry( + index = 448, + label = "C5H6 + HO2 <=> C5H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (48781, 'J/mol'), + T0 = (1, 'K'), + comment = '478', + ), + longDesc = +u""" +478 +""", +) + +entry( + index = 449, + label = "C5H6 + C2H3 <=> C5H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '479', + ), + longDesc = +u""" +479 +""", +) + +entry( + index = 450, + label = "C6H5O <=> C5H5 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.4e+11, 's^-1'), + n = 0, + Ea = (183750, 'J/mol'), + T0 = (1, 'K'), + comment = '480', + ), + longDesc = +u""" +480 +""", +) + +entry( + index = 451, + label = "C6H5O + O <=> C5H5 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '481', + ), + longDesc = +u""" +481 +""", +) + +entry( + index = 452, + label = "C6H5O + H <=> C5H6 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '482', + ), + longDesc = +u""" +482 +""", +) + +entry( + index = 453, + label = "C6H5O + H <=> C6H5OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '483', + ), + longDesc = +u""" +483 +""", +) + +entry( + index = 454, + label = "C6H5OH <=> C5H6 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 's^-1'), + n = 0, + Ea = (254423, 'J/mol'), + T0 = (1, 'K'), + comment = '484', + ), + longDesc = +u""" +484 +""", +) + +entry( + index = 455, + label = "C6H5OH + O <=> C6H5O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (29932.1, 'J/mol'), + T0 = (1, 'K'), + comment = '485', + ), + longDesc = +u""" +485 +""", +) + +entry( + index = 456, + label = "C6H5OH + H <=> C6H5O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.58e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (24943.4, 'J/mol'), + T0 = (1, 'K'), + comment = '486', + ), + longDesc = +u""" +486 +""", +) + +entry( + index = 457, + label = "C6H5OH + OH <=> C6H5O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '487', + ), + longDesc = +u""" +487 +""", +) + +entry( + index = 458, + label = "C6H5OH + C2H3 <=> C6H5O + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '488', + ), + longDesc = +u""" +488 +""", +) + +entry( + index = 459, + label = "H2CCCH + H2CCCH <=> A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+36, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (35203.5, 'J/mol'), + T0 = (1, 'K'), + comment = '489', + ), + longDesc = +u""" +489 +""", +) + +entry( + index = 460, + label = "H2CCCH + H2CCCH <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+35, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (35203.5, 'J/mol'), + T0 = (1, 'K'), + comment = '490', + ), + longDesc = +u""" +490 +""", +) + +entry( + index = 461, + label = "H2CCCCH + C2H3 <=> A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '491', + ), + longDesc = +u""" +491 +""", +) + +entry( + index = 462, + label = "H2CCCCH + C2H3 <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '492', + ), + longDesc = +u""" +492 +""", +) + +entry( + index = 463, + label = "H2CCCH + C3H4 <=> A1 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (41572.4, 'J/mol'), + T0 = (1, 'K'), + comment = '493', + ), + longDesc = +u""" +493 +""", +) + +entry( + index = 464, + label = "C2H3 + C4H4 <=> A1 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (10393.1, 'J/mol'), + T0 = (1, 'K'), + comment = '494', + ), + longDesc = +u""" +494 +""", +) + +entry( + index = 465, + label = "H2CCCCH + C2H2 <=> A1-", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61942.8, 'J/mol'), + T0 = (1, 'K'), + comment = '495', + ), + longDesc = +u""" +495 +""", +) + +entry( + index = 466, + label = "C4H4 + C2H2 <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+09, 'cm^3/(mol*s)'), + n = 0, + Ea = (124717, 'J/mol'), + T0 = (1, 'K'), + comment = '496', + ), + longDesc = +u""" +496 +""", +) + +entry( + index = 467, + label = "i-C4H5 + C2H2 <=> A1 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (22449.1, 'J/mol'), + T0 = (1, 'K'), + comment = '497', + ), + longDesc = +u""" +497 +""", +) + +entry( + index = 468, + label = "i-C4H5 + C2H3 <=> A1 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e-13, 'cm^3/(mol*s)'), + n = 7.07, + Ea = (-14966, 'J/mol'), + T0 = (1, 'K'), + comment = '498', + ), + longDesc = +u""" +498 +""", +) + +entry( + index = 469, + label = "i-C4H5 + C2H <=> A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '499', + ), + longDesc = +u""" +499 +""", +) + +entry( + index = 470, + label = "i-C4H5 + C2H <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '500', + ), + longDesc = +u""" +500 +""", +) + +entry( + index = 471, + label = "C5H5 + CH3 <=> A1 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+18, 'cm^3/(mol*s)'), + n = 0, + Ea = (249434, 'J/mol'), + T0 = (1, 'K'), + comment = '501', + ), + longDesc = +u""" +501 +""", +) + +entry( + index = 472, + label = "C5H6 + C2H3 <=> A1 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.12e+67, 'cm^3/(mol*s)'), + n = -16.08, + Ea = (177265, 'J/mol'), + T0 = (1, 'K'), + comment = '502', + ), + longDesc = +u""" +502 +""", +) + +entry( + index = 473, + label = "A1 <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9e+14, 's^-1'), + n = 0, + Ea = (449480, 'J/mol'), + T0 = (1, 'K'), + comment = '503', + ), + longDesc = +u""" +503 +""", +) + +entry( + index = 474, + label = "A1 <=> C4H4 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9e+14, 's^-1'), + n = 0, + Ea = (449480, 'J/mol'), + T0 = (1, 'K'), + comment = '504', + ), + longDesc = +u""" +504 +""", +) + +entry( + index = 475, + label = "A1 + O2 <=> A1- + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (261906, 'J/mol'), + T0 = (1, 'K'), + comment = '505', + ), + longDesc = +u""" +505 +""", +) + +entry( + index = 476, + label = "A1 + O <=> A1- + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '506', + ), + longDesc = +u""" +506 +""", +) + +entry( + index = 477, + label = "A1 + O <=> C6H5OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (18957, 'J/mol'), + T0 = (1, 'K'), + comment = '507', + ), + longDesc = +u""" +507 +""", +) + +entry( + index = 478, + label = "A1 + O <=> C6H5O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (18957, 'J/mol'), + T0 = (1, 'K'), + comment = '508', + ), + longDesc = +u""" +508 +""", +) + +entry( + index = 479, + label = "A1 + H <=> A1- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.51e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (67014.6, 'J/mol'), + T0 = (1, 'K'), + comment = '509', + ), + longDesc = +u""" +509 +""", +) + +entry( + index = 480, + label = "A1 + OH <=> C6H5OH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (43900.4, 'J/mol'), + T0 = (1, 'K'), + comment = '510', + ), + longDesc = +u""" +510 +""", +) + +entry( + index = 481, + label = "A1 + OH <=> A1- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.45e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (18790.7, 'J/mol'), + T0 = (1, 'K'), + comment = '511', + ), + longDesc = +u""" +511 +""", +) + +entry( + index = 482, + label = "A1 + CH3 <=> A1- + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62608, 'J/mol'), + T0 = (1, 'K'), + comment = '512', + ), + longDesc = +u""" +512 +""", +) + +entry( + index = 483, + label = "A1 + C2H <=> A1- + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '513', + ), + longDesc = +u""" +513 +""", +) + +entry( + index = 484, + label = "A1 + C4H <=> A1- + C4H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '514', + ), + longDesc = +u""" +514 +""", +) + +entry( + index = 485, + label = "A1 + C6H <=> A1- + C6H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '515', + ), + longDesc = +u""" +515 +""", +) + +entry( + index = 486, + label = "A1 + C8H <=> A1- + C8H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '516', + ), + longDesc = +u""" +516 +""", +) + +entry( + index = 487, + label = "A1- + O2 <=> C6H5O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (25359.1, 'J/mol'), + T0 = (1, 'K'), + comment = '517', + ), + longDesc = +u""" +517 +""", +) + +entry( + index = 488, + label = "A1- + O <=> C5H5 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '518', + ), + longDesc = +u""" +518 +""", +) + +entry( + index = 489, + label = "A1- + OH <=> C6H5O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '519', + ), + longDesc = +u""" +519 +""", +) + +entry( + index = 490, + label = "A1- + C6H5OH <=> C6H5O + A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.91e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (18291.8, 'J/mol'), + T0 = (1, 'K'), + comment = '520', + ), + longDesc = +u""" +520 +""", +) + +entry( + index = 491, + label = "i-C4H5 + C3H4 <=> C7H8 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (15381.8, 'J/mol'), + T0 = (1, 'K'), + comment = '521', + ), + longDesc = +u""" +521 +""", +) + +entry( + index = 492, + label = "i-C4H5 + H2CCCH <=> C7H7 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+35, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (35203.5, 'J/mol'), + T0 = (1, 'K'), + comment = '522', + ), + longDesc = +u""" +522 +""", +) + +entry( + index = 493, + label = "A1 + CH2 <=> C7H8", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36334.2, 'J/mol'), + T0 = (1, 'K'), + comment = '523', + ), + longDesc = +u""" +523 +""", +) + +entry( + index = 494, + label = "A1 + CH2(S) <=> C7H8", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36334.2, 'J/mol'), + T0 = (1, 'K'), + comment = '524', + ), + longDesc = +u""" +524 +""", +) + +entry( + index = 495, + label = "C7H8 <=> A1- + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+16, 's^-1'), + n = 0, + Ea = (414892, 'J/mol'), + T0 = (1, 'K'), + comment = '525', + ), + longDesc = +u""" +525 +""", +) + +entry( + index = 496, + label = "i-C4H5 + H2CCCH <=> C7H8", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+36, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (35203.5, 'J/mol'), + T0 = (1, 'K'), + comment = '526', + ), + longDesc = +u""" +526 +""", +) + +entry( + index = 497, + label = "C7H8 + O2 <=> C7H7 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (172110, 'J/mol'), + T0 = (1, 'K'), + comment = '527', + ), + longDesc = +u""" +527 +""", +) + +entry( + index = 498, + label = "C7H8 + O <=> C7H7 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '528', + ), + longDesc = +u""" +528 +""", +) + +entry( + index = 499, + label = "C7H8 + H <=> A1 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (21201.9, 'J/mol'), + T0 = (1, 'K'), + comment = '529', + ), + longDesc = +u""" +529 +""", +) + +entry( + index = 500, + label = "C7H8 + H <=> C7H7 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (34089.3, 'J/mol'), + T0 = (1, 'K'), + comment = '530', + ), + longDesc = +u""" +530 +""", +) + +entry( + index = 501, + label = "C7H8 + OH <=> C7H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.18e+09, 'cm^3/(mol*s)'), + n = 1, + Ea = (3658.37, 'J/mol'), + T0 = (1, 'K'), + comment = '531', + ), + longDesc = +u""" +531 +""", +) + +entry( + index = 502, + label = "C7H8 + HO2 <=> C7H7 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (62192.3, 'J/mol'), + T0 = (1, 'K'), + comment = '532', + ), + longDesc = +u""" +532 +""", +) + +entry( + index = 503, + label = "C7H8 + CH3 <=> C7H7 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.16e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (46477.9, 'J/mol'), + T0 = (1, 'K'), + comment = '533', + ), + longDesc = +u""" +533 +""", +) + +entry( + index = 504, + label = "C7H8 + C2H3 <=> C7H7 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (33923, 'J/mol'), + T0 = (1, 'K'), + comment = '534', + ), + longDesc = +u""" +534 +""", +) + +entry( + index = 505, + label = "C7H8 + H2CCCH <=> C7H7 + C3H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (63023.7, 'J/mol'), + T0 = (1, 'K'), + comment = '535', + ), + longDesc = +u""" +535 +""", +) + +entry( + index = 506, + label = "C7H8 + C3H5 <=> C7H7 + C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62192.3, 'J/mol'), + T0 = (1, 'K'), + comment = '536', + ), + longDesc = +u""" +536 +""", +) + +entry( + index = 507, + label = "C7H8 + C5H5 <=> C7H7 + C5H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (46394.8, 'J/mol'), + T0 = (1, 'K'), + comment = '537', + ), + longDesc = +u""" +537 +""", +) + +entry( + index = 508, + label = "C7H8 + A1- <=> C7H7 + A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.94e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (46527.8, 'J/mol'), + T0 = (1, 'K'), + comment = '538', + ), + longDesc = +u""" +538 +""", +) + +entry( + index = 509, + label = "A1- + CH3 <=> C7H7 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '539', + ), + longDesc = +u""" +539 +""", +) + +entry( + index = 510, + label = "C7H7 <=> C4H4 + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 's^-1'), + n = 0, + Ea = (351702, 'J/mol'), + T0 = (1, 'K'), + comment = '540', + ), + longDesc = +u""" +540 +""", +) + +entry( + index = 511, + label = "C7H7 <=> C5H5 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.1e+13, 's^-1'), + n = 0, + Ea = (291007, 'J/mol'), + T0 = (1, 'K'), + comment = '541', + ), + longDesc = +u""" +541 +""", +) + +entry( + index = 512, + label = "C7H7 + O <=> A1 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '542', + ), + longDesc = +u""" +542 +""", +) + +entry( + index = 513, + label = "C7H7 + O <=> A1- + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '543', + ), + longDesc = +u""" +543 +""", +) + +entry( + index = 514, + label = "C7H7 + H <=> C7H8", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '544', + ), + longDesc = +u""" +544 +""", +) + +entry( + index = 515, + label = "C7H7 + HO2 <=> A1 + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '545', + ), + longDesc = +u""" +545 +""", +) + +entry( + index = 516, + label = "C7H7 + HO2 <=> A1- + CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.17e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '546', + ), + longDesc = +u""" +546 +""", +) + +entry( + index = 517, + label = "C7H7 + H + OH <=> A1 + CH2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^6/(mol^2*s)'), + n = 0, + Ea = (21551.1, 'J/mol'), + T0 = (1, 'K'), + comment = '547', + ), + longDesc = +u""" +547 +""", +) + +entry( + index = 518, + label = "i-C4H5 + C4H2 <=> A1C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.16e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (7483.02, 'J/mol'), + T0 = (1, 'K'), + comment = '548', + ), + longDesc = +u""" +548 +""", +) + +entry( + index = 519, + label = "A1C2H- + H <=> A1C2H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.6e+75, 'cm^6/(mol^2*s)'), + n = -16.3, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (0.1, 'K'), + T1 = (584.9, 'K'), + T2 = (6113, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '549', + ), + longDesc = +u""" +549 +""", +) + +entry( + index = 520, + label = "H2CCCCH + C4H2 <=> A1C2H-", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6e+70, 'cm^3/(mol*s)'), + n = -17.77, + Ea = (130205, 'J/mol'), + T0 = (1, 'K'), + comment = '550', + ), + longDesc = +u""" +550 +""", +) + +entry( + index = 521, + label = "A1- + C4H2 <=> A1C2H + C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (91459.2, 'J/mol'), + T0 = (1, 'K'), + comment = '551', + ), + longDesc = +u""" +551 +""", +) + +entry( + index = 522, + label = "A1- + C2H3 <=> A1C2H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.9e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (26606.3, 'J/mol'), + T0 = (1, 'K'), + comment = '552', + ), + longDesc = +u""" +552 +""", +) + +entry( + index = 523, + label = "A1- + C4H4 <=> A1C2H + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (5656.83, 'J/mol'), + T0 = (1, 'K'), + comment = '553', + ), + longDesc = +u""" +553 +""", +) + +entry( + index = 524, + label = "A1 + C2H <=> A1C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '554', + ), + longDesc = +u""" +554 +""", +) + +entry( + index = 525, + label = "A1- + C2H <=> A1C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.24e+14, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (2494.34, 'J/mol'), + T0 = (1, 'K'), + comment = '555', + ), + longDesc = +u""" +555 +""", +) + +entry( + index = 526, + label = "A1C2H + O <=> A1C2H- + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (34089.3, 'J/mol'), + T0 = (1, 'K'), + comment = '556', + ), + longDesc = +u""" +556 +""", +) + +entry( + index = 527, + label = "A1C2H + O <=> A1- + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (7898.75, 'J/mol'), + T0 = (1, 'K'), + comment = '557', + ), + longDesc = +u""" +557 +""", +) + +entry( + index = 528, + label = "A1C2H + O <=> C6H5O + C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (18790.7, 'J/mol'), + T0 = (1, 'K'), + comment = '558', + ), + longDesc = +u""" +558 +""", +) + +entry( + index = 529, + label = "A1C2H + H <=> A1C2H- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (40591.3, 'J/mol'), + T0 = (1, 'K'), + comment = '559', + ), + longDesc = +u""" +559 +""", +) + +entry( + index = 530, + label = "A1C2H + H <=> A1- + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (40591.3, 'J/mol'), + T0 = (1, 'K'), + comment = '560', + ), + longDesc = +u""" +560 +""", +) + +entry( + index = 531, + label = "A1C2H + H <=> n-C8H7", + degeneracy = 1, + duplicate = True, + kinetics = Arrhenius( + A = (3e+43, 'cm^3/(mol*s)'), + n = -9.22, + Ea = (63289.8, 'J/mol'), + T0 = (1, 'K'), + comment = '561', + ), + longDesc = +u""" +561 +""", +) + +entry( + index = 532, + label = "A1C2H + OH <=> A1C2H- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19123.3, 'J/mol'), + T0 = (1, 'K'), + comment = '562', + ), + longDesc = +u""" +562 +""", +) + +entry( + index = 533, + label = "A1C2H + OH <=> A1- + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000218, 'cm^3/(mol*s)'), + n = 4.5, + Ea = (-4157.24, 'J/mol'), + T0 = (1, 'K'), + comment = '563', + ), + longDesc = +u""" +563 +""", +) + +entry( + index = 534, + label = "A1C2H + OH <=> A1 + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2440, 'cm^3/(mol*s)'), + n = 3.02, + Ea = (46344.9, 'J/mol'), + T0 = (1, 'K'), + comment = '564', + ), + longDesc = +u""" +564 +""", +) + +entry( + index = 535, + label = "A1C2H + C2H <=> A1C2H- + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '565', + ), + longDesc = +u""" +565 +""", +) + +entry( + index = 536, + label = "C4H4 + C4H4 <=> A1C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+20, 'cm^3/(mol*s)'), + n = -1.9, + Ea = (168202, 'J/mol'), + T0 = (1, 'K'), + comment = '566', + ), + longDesc = +u""" +566 +""", +) + +entry( + index = 537, + label = "i-C4H5 + C4H4 <=> A1C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.16e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (2494.34, 'J/mol'), + T0 = (1, 'K'), + comment = '567', + ), + longDesc = +u""" +567 +""", +) + +entry( + index = 538, + label = "C5H5 + H2CCCH <=> A1C2H3* + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+35, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (35203.5, 'J/mol'), + T0 = (1, 'K'), + comment = '568\nRxn 568 commented out because reverse rate coefficient is above Z', + ), + longDesc = +u""" +568 +Rxn 568 commented out because reverse rate coefficient is above Z +""", +) + +entry( + index = 539, + label = "A1 + C2H3 <=> A1C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.9e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (26606.3, 'J/mol'), + T0 = (1, 'K'), + comment = '569', + ), + longDesc = +u""" +569 +""", +) + +entry( + index = 540, + label = "A1- + C2H3 <=> A1C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.06e+26, 'cm^3/(mol*s)'), + n = -4, + Ea = (22033.4, 'J/mol'), + T0 = (1, 'K'), + comment = '570', + ), + longDesc = +u""" +570 +""", +) + +entry( + index = 541, + label = "A1- + C2H4 <=> A1C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.51e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (25733.3, 'J/mol'), + T0 = (1, 'K'), + comment = '571', + ), + longDesc = +u""" +571 +""", +) + +entry( + index = 542, + label = "A1- + C4H4 <=> A1C2H3 + C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (83144.7, 'J/mol'), + T0 = (1, 'K'), + comment = '572', + ), + longDesc = +u""" +572 +""", +) + +entry( + index = 543, + label = "A1- + C4H6 <=> A1C2H3 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (7961.44, 'J/mol'), + T0 = (1, 'K'), + comment = '573', + ), + longDesc = +u""" +573 +""", +) + +entry( + index = 544, + label = "C7H7 + CH2 <=> A1C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '574', + ), + longDesc = +u""" +574 +""", +) + +entry( + index = 545, + label = "A1C2H3 + H <=> n-C8H7 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.65e+06, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (50884.6, 'J/mol'), + T0 = (1, 'K'), + comment = '575', + ), + longDesc = +u""" +575 +""", +) + +entry( + index = 546, + label = "A1C2H3 + H <=> A1C2H3* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (303, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (23862.5, 'J/mol'), + T0 = (1, 'K'), + comment = '576', + ), + longDesc = +u""" +576 +""", +) + +entry( + index = 547, + label = "A1C2H3 + O <=> A1- + CH2HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+08, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (3741.51, 'J/mol'), + T0 = (1, 'K'), + comment = '577', + ), + longDesc = +u""" +577 +""", +) + +entry( + index = 548, + label = "A1C2H3 + O <=> A1- + CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.92e+07, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (914.592, 'J/mol'), + T0 = (1, 'K'), + comment = '578', + ), + longDesc = +u""" +578 +""", +) + +entry( + index = 549, + label = "A1C2H3 + O <=> C2H3 + C6H5O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (18832.3, 'J/mol'), + T0 = (1, 'K'), + comment = '579', + ), + longDesc = +u""" +579 +""", +) + +entry( + index = 550, + label = "A1C2H3 + O <=> n-C8H7 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.55e+06, 'cm^3/(mol*s)'), + n = 1.91, + Ea = (15631.2, 'J/mol'), + T0 = (1, 'K'), + comment = '580', + ), + longDesc = +u""" +580 +""", +) + +entry( + index = 551, + label = "A1C2H3 + OH <=> n-C8H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (14259.3, 'J/mol'), + T0 = (1, 'K'), + comment = '581', + ), + longDesc = +u""" +581 +""", +) + +entry( + index = 552, + label = "A1C2H3 + OH => C6H5O + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (44066.7, 'J/mol'), + T0 = (1, 'K'), + comment = '582', + ), + longDesc = +u""" +582 +""", +) + +entry( + index = 553, + label = "A1C2H3 + OH <=> A1C2H3* + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+08, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (6092.6, 'J/mol'), + T0 = (1, 'K'), + comment = '583', + ), + longDesc = +u""" +583 +""", +) + +entry( + index = 554, + label = "A1C2H3 + OH <=> C7H7 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '584', + ), + longDesc = +u""" +584 +""", +) + +entry( + index = 555, + label = "A1C2H3 + O2 <=> C6H5O + CH2HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (31251.6, 'J/mol'), + T0 = (1, 'K'), + comment = '585', + ), + longDesc = +u""" +585 +""", +) + +entry( + index = 556, + label = "A1C2H3* + O2 <=> C6H5O + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (31251.6, 'J/mol'), + T0 = (1, 'K'), + comment = '586', + ), + longDesc = +u""" +586 +""", +) + +entry( + index = 557, + label = "A1C2H3* + H <=> A1C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.6e+75, 'cm^6/(mol^2*s)'), + n = -16.3, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (0.1, 'K'), + T1 = (584.9, 'K'), + T2 = (6113, 'K'), + efficiencies = {'C': 2, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5}, + comment = '587', + ), + longDesc = +u""" +587 +""", +) + +entry( + index = 558, + label = "C5H5 + H2CCCH <=> n-C8H7 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+35, 'cm^3/(mol*s)'), + n = -7.18, + Ea = (35203.5, 'J/mol'), + T0 = (1, 'K'), + comment = '588\nRxn 588 commented out because k>Z for T<1400 K', + ), + longDesc = +u""" +588 +Rxn 588 commented out because k>Z for T<1400 K +""", +) + +entry( + index = 559, + label = "A1 + C2H <=> n-C8H7", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+38, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '589', + ), + longDesc = +u""" +589 +""", +) + +entry( + index = 560, + label = "A1- + C2H2 <=> n-C8H7", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (48872.5, 'J/mol'), + T0 = (1, 'K'), + comment = '590', + ), + longDesc = +u""" +590 +""", +) + +entry( + index = 561, + label = "A1- + C2H3 <=> n-C8H7 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.4, 'cm^3/(mol*s)'), + n = 4.14, + Ea = (96589.2, 'J/mol'), + T0 = (1, 'K'), + comment = '591', + ), + longDesc = +u""" +591 +""", +) + +entry( + index = 562, + label = "n-C8H7 <=> A1C2H + H", + degeneracy = 1, + duplicate = True, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(2e+17, 'cm^3/(mol*s)'), n=0, Ea=(166289, 'J/mol'), T0=(1, 'K')), + efficiencies = {}, + comment = '592', + ), + longDesc = +u""" +592 +""", +) + +entry( + index = 563, + label = "n-C8H7 + H <=> A1C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (10060.5, 'J/mol'), + T0 = (1, 'K'), + comment = '593', + ), + longDesc = +u""" +593 +""", +) + +entry( + index = 564, + label = "n-C8H7 + H <=> A1C2H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '594', + ), + longDesc = +u""" +594 +""", +) + +entry( + index = 565, + label = "n-C8H7 + OH <=> A1C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '595', + ), + longDesc = +u""" +595 +""", +) + +entry( + index = 566, + label = "C5H5 + C4H4 <=> INDENE + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (41821.8, 'J/mol'), + T0 = (1, 'K'), + comment = '596', + ), + longDesc = +u""" +596 +""", +) + +entry( + index = 567, + label = "A1- + H2CCCH <=> INDENE", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.86e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (56954.1, 'J/mol'), + T0 = (1, 'K'), + comment = '597', + ), + longDesc = +u""" +597 +""", +) + +entry( + index = 568, + label = "C4H6 + A1- <=> INDENE + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.42e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (1164.03, 'J/mol'), + T0 = (1, 'K'), + comment = '598', + ), + longDesc = +u""" +598 +""", +) + +entry( + index = 569, + label = "i-C4H5 + A1 <=> INDENE + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.42e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (1164.03, 'J/mol'), + T0 = (1, 'K'), + comment = '599', + ), + longDesc = +u""" +599 +""", +) + +entry( + index = 570, + label = "A1- + C3H4 <=> INDENE + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+16, 'cm^3/(mol*s)'), + n = 0, + Ea = (138020, 'J/mol'), + T0 = (1, 'K'), + comment = '600', + ), + longDesc = +u""" +600 +""", +) + +entry( + index = 571, + label = "INDENE <=> INDENYL + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+15, 's^-1'), + n = 0, + Ea = (322602, 'J/mol'), + T0 = (1, 'K'), + comment = '601', + ), + longDesc = +u""" +601 +""", +) + +entry( + index = 572, + label = "INDENE + O <=> INDENYL + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '602', + ), + longDesc = +u""" +602 +""", +) + +entry( + index = 573, + label = "INDENE + O <=> C7H7 + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (16628.9, 'J/mol'), + T0 = (1, 'K'), + comment = '603', + ), + longDesc = +u""" +603 +""", +) + +entry( + index = 574, + label = "INDENE + H <=> INDENYL + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '604', + ), + longDesc = +u""" +604 +""", +) + +entry( + index = 575, + label = "C7H7 + C2H2 <=> INDENE + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (41821.8, 'J/mol'), + T0 = (1, 'K'), + comment = '605', + ), + longDesc = +u""" +605 +""", +) + +entry( + index = 576, + label = "INDENE + H <=> A1C2H + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (191233, 'J/mol'), + T0 = (1, 'K'), + comment = '606', + ), + longDesc = +u""" +606 +""", +) + +entry( + index = 577, + label = "INDENE + H <=> A1 + H2CCCH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (203705, 'J/mol'), + T0 = (1, 'K'), + comment = '607', + ), + longDesc = +u""" +607 +""", +) + +entry( + index = 578, + label = "INDENE + OH <=> C7H7 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (41572.4, 'J/mol'), + T0 = (1, 'K'), + comment = '608', + ), + longDesc = +u""" +608 +""", +) + +entry( + index = 579, + label = "INDENE + OH <=> INDENYL + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '609', + ), + longDesc = +u""" +609 +""", +) + +entry( + index = 580, + label = "INDENE + CH3 <=> INDENYL + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + comment = '610', + ), + longDesc = +u""" +610 +""", +) + +entry( + index = 581, + label = "INDENE + H2CCCH <=> INDENYL + C3H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (23032.3, 'J/mol'), + T0 = (1, 'K'), + comment = '611', + ), + longDesc = +u""" +611 +""", +) + +entry( + index = 582, + label = "INDENE + A1- <=> INDENYL + A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (24943.4, 'J/mol'), + T0 = (1, 'K'), + comment = '612', + ), + longDesc = +u""" +612 +""", +) + +entry( + index = 583, + label = "INDENE + C7H7 <=> INDENYL + C7H8", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (29100.7, 'J/mol'), + T0 = (1, 'K'), + comment = '613', + ), + longDesc = +u""" +613 +""", +) + +entry( + index = 584, + label = "C5H5 + C4H2 <=> INDENYL", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (41821.8, 'J/mol'), + T0 = (1, 'K'), + comment = '614', + ), + longDesc = +u""" +614 +""", +) + +entry( + index = 585, + label = "INDENYL => C2H2 + C4H2 + H2CCCH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+14, 's^-1'), + n = 0, + Ea = (311793, 'J/mol'), + T0 = (1, 'K'), + comment = '615', + ), + longDesc = +u""" +615 +""", +) + +entry( + index = 586, + label = "INDENYL + O <=> n-C8H7 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '616', + ), + longDesc = +u""" +616 +""", +) + +entry( + index = 587, + label = "INDENYL + O <=> A1C2H3* + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '617', + ), + longDesc = +u""" +617 +""", +) + +entry( + index = 588, + label = "INDENYL + HO2 => n-C8H7 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '618', + ), + longDesc = +u""" +618 +""", +) + +entry( + index = 589, + label = "INDENYL + HO2 => A1C2H + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '619', + ), + longDesc = +u""" +619 +""", +) + +entry( + index = 590, + label = "INDENYL + HO2 => A1C2H3* + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '620', + ), + longDesc = +u""" +620 +""", +) + +entry( + index = 591, + label = "A1- + A1 <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+23, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (61942.8, 'J/mol'), + T0 = (1, 'K'), + comment = '621', + ), + longDesc = +u""" +621 +""", +) + +entry( + index = 592, + label = "INDENYL + H2CCCH => P2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + comment = '622', + ), + longDesc = +u""" +622 +""", +) + +entry( + index = 593, + label = "INDENE + H2CCCH => P2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.55e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (215445, 'J/mol'), + T0 = (1, 'K'), + comment = '623', + ), + longDesc = +u""" +623 +""", +) + +entry( + index = 594, + label = "A1- + A1- <=> P2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+19, 'cm^3/(mol*s)'), + n = -2.05, + Ea = (12056, 'J/mol'), + T0 = (1, 'K'), + comment = '624', + ), + longDesc = +u""" +624 +""", +) + +entry( + index = 595, + label = "A1- + A1- <=> P2- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.23, 'cm^3/(mol*s)'), + n = 4.62, + Ea = (120560, 'J/mol'), + T0 = (1, 'K'), + comment = '625', + ), + longDesc = +u""" +625 +""", +) + +entry( + index = 596, + label = "P2 <=> P2- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+19, 's^-1'), + n = -2.72, + Ea = (476419, 'J/mol'), + T0 = (1, 'K'), + comment = '626', + ), + longDesc = +u""" +626 +""", +) + +entry( + index = 597, + label = "P2 <=> INDENE + C3H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 's^-1'), + n = 0, + Ea = (457296, 'J/mol'), + T0 = (1, 'K'), + comment = '627', + ), + longDesc = +u""" +627 +""", +) + +entry( + index = 598, + label = "P2- + O2 <=> A2 + HCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (30763.5, 'J/mol'), + T0 = (1, 'K'), + comment = '628', + ), + longDesc = +u""" +628 +""", +) + +entry( + index = 599, + label = "P2 + H <=> P2- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '629', + ), + longDesc = +u""" +629 +""", +) + +entry( + index = 600, + label = "P2 + OH <=> P2- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+08, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (6402.14, 'J/mol'), + T0 = (1, 'K'), + comment = '630', + ), + longDesc = +u""" +630 +""", +) + +entry( + index = 601, + label = "i-C4H5 + A1 => A2 + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (12500, 'J/mol'), + T0 = (1, 'K'), + comment = '631', + ), + longDesc = +u""" +631 +""", +) + +entry( + index = 602, + label = "C4H6 + A1- => A2 + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (12500, 'J/mol'), + T0 = (1, 'K'), + comment = '632', + ), + longDesc = +u""" +632 +""", +) + +entry( + index = 603, + label = "A1- + H2CCCCH <=> A2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.18e+23, 'cm^3/(mol*s)'), + n = -3.2, + Ea = (17709.8, 'J/mol'), + T0 = (1, 'K'), + comment = '633', + ), + longDesc = +u""" +633 +""", +) + +entry( + index = 604, + label = "A1- + H2CCCCH <=> A2- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e-10, 'cm^3/(mol*s)'), + n = 7.1, + Ea = (6536.75, 'J/mol'), + T0 = (1, 'K'), + comment = '634', + ), + longDesc = +u""" +634 +""", +) + +entry( + index = 605, + label = "A1- + C4H4 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '635', + ), + longDesc = +u""" +635 +""", +) + +entry( + index = 606, + label = "C7H7 + H2CCCH => A2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (582.013, 'J/mol'), + T0 = (1, 'K'), + comment = '636', + ), + longDesc = +u""" +636 +""", +) + +entry( + index = 607, + label = "A1C2H- + C2H2 <=> A2-", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (42403.8, 'J/mol'), + T0 = (1, 'K'), + comment = '637', + ), + longDesc = +u""" +637 +""", +) + +entry( + index = 608, + label = "A1C2H3* + C2H2 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (27437.8, 'J/mol'), + T0 = (1, 'K'), + comment = '638', + ), + longDesc = +u""" +638 +""", +) + +entry( + index = 609, + label = "n-C8H7 + C2H2 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (22449.1, 'J/mol'), + T0 = (1, 'K'), + comment = '639', + ), + longDesc = +u""" +639 +""", +) + +entry( + index = 610, + label = "INDENYL + CH3 <=> A2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+18, 'cm^3/(mol*s)'), + n = 0, + Ea = (303478, 'J/mol'), + T0 = (1, 'K'), + comment = '640\nRxn 640 commented out because k>Z for T>2000 K', + ), + longDesc = +u""" +640 +Rxn 640 commented out because k>Z for T>2000 K +""", +) + +entry( + index = 611, + label = "INDENE + CH2 => A2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36334.2, 'J/mol'), + T0 = (1, 'K'), + comment = '641', + ), + longDesc = +u""" +641 +""", +) + +entry( + index = 612, + label = "INDENE + CH2(S) <=> A2 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36334.2, 'J/mol'), + T0 = (1, 'K'), + comment = '642', + ), + longDesc = +u""" +642 +""", +) + +entry( + index = 613, + label = "A2 + O <=> CH2CO + A1C2H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (18832.3, 'J/mol'), + T0 = (1, 'K'), + comment = '643', + ), + longDesc = +u""" +643 +""", +) + +entry( + index = 614, + label = "A2 + O => INDENYL + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.6e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (183692, 'J/mol'), + T0 = (1, 'K'), + comment = '644', + ), + longDesc = +u""" +644 +""", +) + +entry( + index = 615, + label = "A2 + O <=> n-C8H7 + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '645', + ), + longDesc = +u""" +645 +""", +) + +entry( + index = 616, + label = "A2 + O <=> A1C2H3* + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '646', + ), + longDesc = +u""" +646 +""", +) + +entry( + index = 617, + label = "A2 + O <=> A2- + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '647', + ), + longDesc = +u""" +647 +""", +) + +entry( + index = 618, + label = "A2 + H <=> A2- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '648', + ), + longDesc = +u""" +648 +""", +) + +entry( + index = 619, + label = "A2 + OH <=> A2- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19123.3, 'J/mol'), + T0 = (1, 'K'), + comment = '649', + ), + longDesc = +u""" +649 +""", +) + +entry( + index = 620, + label = "A2 + OH => A1C2H + CH2CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (44066.7, 'J/mol'), + T0 = (1, 'K'), + comment = '650', + ), + longDesc = +u""" +650 +""", +) + +entry( + index = 621, + label = "A2 + CH3 <=> A2- + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62608, 'J/mol'), + T0 = (1, 'K'), + comment = '651', + ), + longDesc = +u""" +651 +""", +) + +entry( + index = 622, + label = "A2 + C2H <=> A2- + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '652', + ), + longDesc = +u""" +652 +""", +) + +entry( + index = 623, + label = "A2 + C2H <=> A2C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '653', + ), + longDesc = +u""" +653 +""", +) + +entry( + index = 624, + label = "A2- + O2 => A1C2H + HCO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (30763.5, 'J/mol'), + T0 = (1, 'K'), + comment = '654', + ), + longDesc = +u""" +654 +""", +) + +entry( + index = 625, + label = "A2- + O => INDENYL + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '655', + ), + longDesc = +u""" +655 +""", +) + +entry( + index = 626, + label = "A2- + H <=> A2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '656', + ), + longDesc = +u""" +656 +""", +) + +entry( + index = 627, + label = "A2- + HO2 => INDENYL + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '657', + ), + longDesc = +u""" +657 +""", +) + +entry( + index = 628, + label = "A2- + C2H2 <=> A2C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+24, 'cm^3/(mol*s)'), + n = -3.06, + Ea = (93953.5, 'J/mol'), + T0 = (1, 'K'), + comment = '658', + ), + longDesc = +u""" +658 +""", +) + +entry( + index = 629, + label = "A2C2H + H <=> A2C2H* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '659', + ), + longDesc = +u""" +659 +""", +) + +entry( + index = 630, + label = "A2C2H + OH <=> A2- + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000218, 'cm^3/(mol*s)'), + n = 4.5, + Ea = (-4157.24, 'J/mol'), + T0 = (1, 'K'), + comment = '660', + ), + longDesc = +u""" +660 +""", +) + +entry( + index = 631, + label = "A2C2H + OH <=> A2C2H* + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19123.3, 'J/mol'), + T0 = (1, 'K'), + comment = '661', + ), + longDesc = +u""" +661 +""", +) + +entry( + index = 632, + label = "INDENYL + H2CCCH => A2C2H + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '662', + ), + longDesc = +u""" +662 +""", +) + +entry( + index = 633, + label = "A2 + CH2 <=> A2CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36334.2, 'J/mol'), + T0 = (1, 'K'), + comment = '663', + ), + longDesc = +u""" +663 +""", +) + +entry( + index = 634, + label = "A2 + CH2(S) <=> A2CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (36334.2, 'J/mol'), + T0 = (1, 'K'), + comment = '664', + ), + longDesc = +u""" +664 +""", +) + +entry( + index = 635, + label = "A2CH3 <=> A2- + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+16, 's^-1'), + n = 0, + Ea = (405746, 'J/mol'), + T0 = (1, 'K'), + comment = '665', + ), + longDesc = +u""" +665 +""", +) + +entry( + index = 636, + label = "A2CH3 <=> A2CH2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.81e+15, 's^-1'), + n = 0, + Ea = (371657, 'J/mol'), + T0 = (1, 'K'), + comment = '666', + ), + longDesc = +u""" +666 +""", +) + +entry( + index = 637, + label = "A2CH3 + O2 <=> A2CH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (173008, 'J/mol'), + T0 = (1, 'K'), + comment = '667', + ), + longDesc = +u""" +667 +""", +) + +entry( + index = 638, + label = "A2CH3 + O <=> A2CH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (5379.46, 'J/mol'), + T0 = (1, 'K'), + comment = '668', + ), + longDesc = +u""" +668 +""", +) + +entry( + index = 639, + label = "A2CH3 + H <=> A2CH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (398, 'cm^3/(mol*s)'), + n = 3.44, + Ea = (12970.6, 'J/mol'), + T0 = (1, 'K'), + comment = '669', + ), + longDesc = +u""" +669 +""", +) + +entry( + index = 640, + label = "A2CH3 + H <=> A2 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (21201.9, 'J/mol'), + T0 = (1, 'K'), + comment = '670', + ), + longDesc = +u""" +670 +""", +) + +entry( + index = 641, + label = "A2CH3 + OH <=> A2CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.19e+08, 'cm^3/(mol*s)'), + n = 1, + Ea = (3658.37, 'J/mol'), + T0 = (1, 'K'), + comment = '671', + ), + longDesc = +u""" +671 +""", +) + +entry( + index = 642, + label = "A2CH3 + HO2 <=> A2CH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + comment = '672', + ), + longDesc = +u""" +672 +""", +) + +entry( + index = 643, + label = "A2CH3 + CH3 <=> A2CH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.58e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (45729.6, 'J/mol'), + T0 = (1, 'K'), + comment = '673', + ), + longDesc = +u""" +673 +""", +) + +entry( + index = 644, + label = "A2CH2 + O <=> A2- + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '674', + ), + longDesc = +u""" +674 +""", +) + +entry( + index = 645, + label = "A2CH2 + HO2 <=> A2- + CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '675', + ), + longDesc = +u""" +675 +""", +) + +entry( + index = 646, + label = "A2CH2 + CH2 <=> A2C2H + H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '676', + ), + longDesc = +u""" +676 +""", +) + +entry( + index = 647, + label = "A2CH2 + H2CCCH <=> A3 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + comment = '677', + ), + longDesc = +u""" +677 +""", +) + +entry( + index = 648, + label = "A1C2H- + C4H4 <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (27437.8, 'J/mol'), + T0 = (1, 'K'), + comment = '678', + ), + longDesc = +u""" +678 +""", +) + +entry( + index = 649, + label = "A1C2H3* + C4H2 <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (22449.1, 'J/mol'), + T0 = (1, 'K'), + comment = '679', + ), + longDesc = +u""" +679 +""", +) + +entry( + index = 650, + label = "n-C8H7 + C4H2 <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (22449.1, 'J/mol'), + T0 = (1, 'K'), + comment = '680', + ), + longDesc = +u""" +680 +""", +) + +entry( + index = 651, + label = "INDENYL + H2CCCH => A2R5 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (40643.6, 'J/mol'), + T0 = (1, 'K'), + comment = '681', + ), + longDesc = +u""" +681 +""", +) + +entry( + index = 652, + label = "INDENE + H2CCCH => A2R5 + H + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.55e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (215445, 'J/mol'), + T0 = (1, 'K'), + comment = '682', + ), + longDesc = +u""" +682 +""", +) + +entry( + index = 653, + label = "INDENYL + H2CCCH <=> A2R5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '683', + ), + longDesc = +u""" +683 +""", +) + +entry( + index = 654, + label = "A2- + C2H2 <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+31, 'cm^3/(mol*s)'), + n = -5.26, + Ea = (87302, 'J/mol'), + T0 = (1, 'K'), + comment = '684', + ), + longDesc = +u""" +684 +""", +) + +entry( + index = 655, + label = "A2C2H* + H <=> A2R5", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '685', + ), + longDesc = +u""" +685 +""", +) + +entry( + index = 656, + label = "A2C2H + H <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+37, 'cm^3/(mol*s)'), + n = -7.03, + Ea = (96032.2, 'J/mol'), + T0 = (1, 'K'), + comment = '686', + ), + longDesc = +u""" +686 +""", +) + +entry( + index = 657, + label = "A2R5- + H <=> A2R5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.6e+75, 'cm^6/(mol^2*s)'), + n = -16.3, + Ea = (29.1007, 'J/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (0.1, 'K'), + T1 = (585, 'K'), + T2 = (6113, 'K'), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.2}, + comment = '687', + ), + longDesc = +u""" +687 +""", +) + +entry( + index = 658, + label = "A2R5 <=> A1C2H + C4H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+16, 's^-1'), + n = 0, + Ea = (482239, 'J/mol'), + T0 = (1, 'K'), + comment = '688', + ), + longDesc = +u""" +688 +""", +) + +entry( + index = 659, + label = "A2R5 + O <=> A2R5- + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '689', + ), + longDesc = +u""" +689 +""", +) + +entry( + index = 660, + label = "A2R5 + O => A2- + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '690', + ), + longDesc = +u""" +690 +""", +) + +entry( + index = 661, + label = "A2R5 + H <=> A2R5- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '691', + ), + longDesc = +u""" +691 +""", +) + +entry( + index = 662, + label = "A2R5 + OH <=> A2R5- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+08, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (6027.99, 'J/mol'), + T0 = (1, 'K'), + comment = '692', + ), + longDesc = +u""" +692 +""", +) + +entry( + index = 663, + label = "A2R5 + OH <=> A2- + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (41572.4, 'J/mol'), + T0 = (1, 'K'), + comment = '693', + ), + longDesc = +u""" +693 +""", +) + +entry( + index = 664, + label = "A1C2H + A1- <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+23, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '694', + ), + longDesc = +u""" +694 +""", +) + +entry( + index = 665, + label = "A1C2H- + A1 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+23, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '695', + ), + longDesc = +u""" +695 +""", +) + +entry( + index = 666, + label = "A2- + C4H4 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '696', + ), + longDesc = +u""" +696 +""", +) + +entry( + index = 667, + label = "A2- + C4H2 <=> A3-", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '697', + ), + longDesc = +u""" +697 +""", +) + +entry( + index = 668, + label = "P2- + C2H2 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.64e+06, 'cm^3/(mol*s)'), + n = 1.97, + Ea = (30181.5, 'J/mol'), + T0 = (1, 'K'), + comment = '698', + ), + longDesc = +u""" +698 +""", +) + +entry( + index = 669, + label = "A2C2H* + C2H2 <=> A3-", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+62, 'cm^3/(mol*s)'), + n = -14.56, + Ea = (137605, 'J/mol'), + T0 = (1, 'K'), + comment = '699', + ), + longDesc = +u""" +699 +""", +) + +entry( + index = 670, + label = "A2R5- + C2H2 <=> A3-", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '700', + ), + longDesc = +u""" +700 +""", +) + +entry( + index = 671, + label = "A2R5 + C2H2 => A3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (27650, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (121682, 'J/mol'), + T0 = (1, 'K'), + comment = '701', + ), + longDesc = +u""" +701 +""", +) + +entry( + index = 672, + label = "A2 + C4H2 => A3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (27650, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (121682, 'J/mol'), + T0 = (1, 'K'), + comment = '702', + ), + longDesc = +u""" +702 +""", +) + +entry( + index = 673, + label = "A3 + O <=> A2C2H + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (22989.5, 'J/mol'), + T0 = (1, 'K'), + comment = '703', + ), + longDesc = +u""" +703 +""", +) + +entry( + index = 674, + label = "A3 + O <=> A3- + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '704', + ), + longDesc = +u""" +704 +""", +) + +entry( + index = 675, + label = "A3 + O => HCCO + P2-", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '705', + ), + longDesc = +u""" +705 +""", +) + +entry( + index = 676, + label = "A3 + H <=> A3- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '706', + ), + longDesc = +u""" +706 +""", +) + +entry( + index = 677, + label = "A3 + OH <=> A3- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+12, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (6260.8, 'J/mol'), + T0 = (1, 'K'), + comment = '707\nRxn 707 commented out because k>Z for T>2000 K', + ), + longDesc = +u""" +707 +Rxn 707 commented out because k>Z for T>2000 K +""", +) + +entry( + index = 678, + label = "A3 + OH => A2C2H + CH2CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (41572.4, 'J/mol'), + T0 = (1, 'K'), + comment = '708', + ), + longDesc = +u""" +708 +""", +) + +entry( + index = 679, + label = "A3 + OH <=> CH2CO + P2-", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (133032, 'J/mol'), + T0 = (1, 'K'), + comment = '709', + ), + longDesc = +u""" +709 +""", +) + +entry( + index = 680, + label = "A3 + CH3 <=> A3- + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62608, 'J/mol'), + T0 = (1, 'K'), + comment = '710', + ), + longDesc = +u""" +710 +""", +) + +entry( + index = 681, + label = "A3 + C2H <=> A3C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '711', + ), + longDesc = +u""" +711 +""", +) + +entry( + index = 682, + label = "A3C2H + H <=> A3C2H* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (303, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (23862.5, 'J/mol'), + T0 = (1, 'K'), + comment = '712', + ), + longDesc = +u""" +712 +""", +) + +entry( + index = 683, + label = "A3C2H + OH <=> A3- + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.000218, 'cm^3/(mol*s)'), + n = 4.5, + Ea = (-4157.24, 'J/mol'), + T0 = (1, 'K'), + comment = '713', + ), + longDesc = +u""" +713 +""", +) + +entry( + index = 684, + label = "A3- + O2 => CO + HCO + A2R5", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (30763.5, 'J/mol'), + T0 = (1, 'K'), + comment = '714', + ), + longDesc = +u""" +714 +""", +) + +entry( + index = 685, + label = "A3- + H <=> A3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '715', + ), + longDesc = +u""" +715 +""", +) + +entry( + index = 686, + label = "A3- + C2H2 <=> A3C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+26, 'cm^3/(mol*s)'), + n = -3.44, + Ea = (125549, 'J/mol'), + T0 = (1, 'K'), + comment = '716', + ), + longDesc = +u""" +716 +""", +) + +entry( + index = 687, + label = "A3 + CH2 <=> A3CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (29898.8, 'J/mol'), + T0 = (1, 'K'), + comment = '717', + ), + longDesc = +u""" +717 +""", +) + +entry( + index = 688, + label = "A3 + CH2(S) <=> A3CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (29898.8, 'J/mol'), + T0 = (1, 'K'), + comment = '718', + ), + longDesc = +u""" +718 +""", +) + +entry( + index = 689, + label = "A3CH2 + H <=> A3- + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+16, 'cm^3/(mol*s)'), + n = 0, + Ea = (405746, 'J/mol'), + T0 = (1, 'K'), + comment = '719', + ), + longDesc = +u""" +719 +""", +) + +entry( + index = 690, + label = "A3CH3 <=> A3CH2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.81e+15, 's^-1'), + n = 0, + Ea = (371657, 'J/mol'), + T0 = (1, 'K'), + comment = '720', + ), + longDesc = +u""" +720 +""", +) + +entry( + index = 691, + label = "A3CH3 + O2 <=> A3CH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (173008, 'J/mol'), + T0 = (1, 'K'), + comment = '721', + ), + longDesc = +u""" +721 +""", +) + +entry( + index = 692, + label = "A3CH3 + O <=> A3CH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (5342.05, 'J/mol'), + T0 = (1, 'K'), + comment = '722', + ), + longDesc = +u""" +722 +""", +) + +entry( + index = 693, + label = "A3CH2 + O <=> A3- + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '723', + ), + longDesc = +u""" +723 +""", +) + +entry( + index = 694, + label = "A3CH3 + H <=> A3CH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (34920.8, 'J/mol'), + T0 = (1, 'K'), + comment = '724', + ), + longDesc = +u""" +724 +""", +) + +entry( + index = 695, + label = "A3CH3 + H <=> A3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (21201.9, 'J/mol'), + T0 = (1, 'K'), + comment = '725', + ), + longDesc = +u""" +725 +""", +) + +entry( + index = 696, + label = "A3CH3 + OH <=> A3CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.26e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (10601, 'J/mol'), + T0 = (1, 'K'), + comment = '726', + ), + longDesc = +u""" +726 +""", +) + +entry( + index = 697, + label = "A3CH3 + HO2 <=> A3CH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (58201.3, 'J/mol'), + T0 = (1, 'K'), + comment = '727', + ), + longDesc = +u""" +727 +""", +) + +entry( + index = 698, + label = "A3CH3 + CH3 <=> A3CH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.58e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (45729.6, 'J/mol'), + T0 = (1, 'K'), + comment = '728', + ), + longDesc = +u""" +728 +""", +) + +entry( + index = 699, + label = "A3CH2 + HO2 => A3- + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '729', + ), + longDesc = +u""" +729 +""", +) + +entry( + index = 700, + label = "A3CH2 + CH2 <=> A4 + H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '730', + ), + longDesc = +u""" +730 +""", +) + +entry( + index = 701, + label = "C4H2 + A2R5 => A4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (500, 'cm^3/(mol*s)'), + n = 2.2313, + Ea = (-4732.35, 'J/mol'), + T0 = (1, 'K'), + comment = '731', + ), + longDesc = +u""" +731 +""", +) + +entry( + index = 702, + label = "A1C2H + A1C2H- <=> A4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '732', + ), + longDesc = +u""" +732 +""", +) + +entry( + index = 703, + label = "n-C8H7 + A1C2H => A4 + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '733', + ), + longDesc = +u""" +733 +""", +) + +entry( + index = 704, + label = "A1C2H3* + A1C2H => A4 + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '734', + ), + longDesc = +u""" +734 +""", +) + +entry( + index = 705, + label = "INDENYL + C7H7 => A4 + H2 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.3e+37, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '735', + ), + longDesc = +u""" +735 +""", +) + +entry( + index = 706, + label = "INDENYL + INDENYL => A4 + C2H2 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.3e+36, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '736', + ), + longDesc = +u""" +736 +""", +) + +entry( + index = 707, + label = "A2 + C6H <=> A4-", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '737', + ), + longDesc = +u""" +737 +""", +) + +entry( + index = 708, + label = "A2 + A1- <=> A4 + H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (20786.2, 'J/mol'), + T0 = (1, 'K'), + comment = '738', + ), + longDesc = +u""" +738 +""", +) + +entry( + index = 709, + label = "A2- + A1 <=> A4 + H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (20786.2, 'J/mol'), + T0 = (1, 'K'), + comment = '739', + ), + longDesc = +u""" +739 +""", +) + +entry( + index = 710, + label = "A2- + A1- => A4 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.3e+37, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '740', + ), + longDesc = +u""" +740 +""", +) + +entry( + index = 711, + label = "A2- + C6H2 <=> A4-", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '741', + ), + longDesc = +u""" +741 +""", +) + +entry( + index = 712, + label = "A2C2H* + C4H4 <=> A4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '742', + ), + longDesc = +u""" +742 +""", +) + +entry( + index = 713, + label = "A2R5- + C4H2 => A4-", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '743', + ), + longDesc = +u""" +743 +""", +) + +entry( + index = 714, + label = "A2R5- + H2CCCCH <=> A4", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.4e+23, 'cm^3/(mol*s)'), + n = -3.2, + Ea = (17709.8, 'J/mol'), + T0 = (1, 'K'), + comment = '744', + ), + longDesc = +u""" +744 +""", +) + +entry( + index = 715, + label = "A3- + C2H2 <=> A4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6e+24, 'cm^3/(mol*s)'), + n = -3.36, + Ea = (73998.8, 'J/mol'), + T0 = (1, 'K'), + comment = '745', + ), + longDesc = +u""" +745 +""", +) + +entry( + index = 716, + label = "A3C2H + H <=> A4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9e+38, 'cm^3/(mol*s)'), + n = -7.39, + Ea = (86470.5, 'J/mol'), + T0 = (1, 'K'), + comment = '746', + ), + longDesc = +u""" +746 +""", +) + +entry( + index = 717, + label = "A4 + O <=> A3- + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '747', + ), + longDesc = +u""" +747 +""", +) + +entry( + index = 718, + label = "A4 + H <=> A4- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '748', + ), + longDesc = +u""" +748 +""", +) + +entry( + index = 719, + label = "A4 + OH <=> A4- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (6092.6, 'J/mol'), + T0 = (1, 'K'), + comment = '749', + ), + longDesc = +u""" +749 +""", +) + +entry( + index = 720, + label = "A4 + OH <=> A3- + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '750', + ), + longDesc = +u""" +750 +""", +) + +entry( + index = 721, + label = "A4 + CH3 <=> A4- + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (303, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (23862.5, 'J/mol'), + T0 = (1, 'K'), + comment = '751', + ), + longDesc = +u""" +751 +""", +) + +entry( + index = 722, + label = "A4- + O2 <=> CO + CO + A3-", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (30763.5, 'J/mol'), + T0 = (1, 'K'), + comment = '752', + ), + longDesc = +u""" +752 +""", +) + +entry( + index = 723, + label = "A4- + H <=> A4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '753', + ), + longDesc = +u""" +753 +""", +) + +entry( + index = 724, + label = "A4- + C2H2 <=> A4C2H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+26, 'cm^3/(mol*s)'), + n = -3.44, + Ea = (125549, 'J/mol'), + T0 = (1, 'K'), + comment = '754', + ), + longDesc = +u""" +754 +""", +) + +entry( + index = 725, + label = "A4C2H + H <=> A4C2H* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (66515.8, 'J/mol'), + T0 = (1, 'K'), + comment = '755', + ), + longDesc = +u""" +755 +""", +) + +entry( + index = 726, + label = "A4C2H + H <=> BGHIF + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.6e+37, 'cm^3/(mol*s)'), + n = -7.03, + Ea = (96032.2, 'J/mol'), + T0 = (1, 'K'), + comment = '756', + ), + longDesc = +u""" +756 +""", +) + +entry( + index = 727, + label = "A4C2H* + H <=> BGHIF", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '757', + ), + longDesc = +u""" +757 +""", +) + +entry( + index = 728, + label = "P2 + C6H <=> C18H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '758', + ), + longDesc = +u""" +758 +""", +) + +entry( + index = 729, + label = "P2- + C6H2 <=> BGHIF + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '759', + ), + longDesc = +u""" +759 +""", +) + +entry( + index = 730, + label = "P2- + C6H2 <=> C18H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '760', + ), + longDesc = +u""" +760 +""", +) + +entry( + index = 731, + label = "A3- + C4H4 <=> C18H12 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '761', + ), + longDesc = +u""" +761 +""", +) + +entry( + index = 732, + label = "A3C2H* + C2H2 <=> BGHIF + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+16, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (27437.8, 'J/mol'), + T0 = (1, 'K'), + comment = '762', + ), + longDesc = +u""" +762 +""", +) + +entry( + index = 733, + label = "A2R5 + C6H2 => BGHIF", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (241.3, 'cm^3/(mol*s)'), + n = 2.2313, + Ea = (-4730.93, 'J/mol'), + T0 = (1, 'K'), + comment = '763', + ), + longDesc = +u""" +763 +""", +) + +entry( + index = 734, + label = "A1C2H- + A2 => BGHIF + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.1e+25, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '764', + ), + longDesc = +u""" +764 +""", +) + +entry( + index = 735, + label = "A1C2H + A2- => BGHIF + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.1e+25, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '765', + ), + longDesc = +u""" +765 +""", +) + +entry( + index = 736, + label = "INDENE + INDENYL => C18H12 + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '766', + ), + longDesc = +u""" +766 +""", +) + +entry( + index = 737, + label = "INDENYL + INDENYL => BGHIF + H2 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.3e+38, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '767', + ), + longDesc = +u""" +767 +""", +) + +entry( + index = 738, + label = "A2 + C8H2 => BGHIF", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (241.3, 'cm^3/(mol*s)'), + n = 2.2313, + Ea = (-4731.77, 'J/mol'), + T0 = (1, 'K'), + comment = '768', + ), + longDesc = +u""" +768 +""", +) + +entry( + index = 739, + label = "A2C2H + A1- <=> C18H12 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '769', + ), + longDesc = +u""" +769 +""", +) + +entry( + index = 740, + label = "A2C2H* + A1 <=> C18H12 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '770', + ), + longDesc = +u""" +770 +""", +) + +entry( + index = 741, + label = "A2R5- + A1 => BGHIF + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.1e+25, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '771', + ), + longDesc = +u""" +771 +""", +) + +entry( + index = 742, + label = "A3C2H* + C4H4 <=> BAPYR + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '772', + ), + longDesc = +u""" +772 +""", +) + +entry( + index = 743, + label = "A4- + C4H4 <=> BAPYR + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+33, 'cm^3/(mol*s)'), + n = -5.7, + Ea = (106010, 'J/mol'), + T0 = (1, 'K'), + comment = '773', + ), + longDesc = +u""" +773 +""", +) + +entry( + index = 744, + label = "A4C2H* + C2H2 <=> BAPYR*S", + degeneracy = 1, + kinetics = Arrhenius( + A = (7e+37, 'cm^3/(mol*s)'), + n = -8.02, + Ea = (68178.7, 'J/mol'), + T0 = (1, 'K'), + comment = '774', + ), + longDesc = +u""" +774 +""", +) + +entry( + index = 745, + label = "BAPYR*S + H <=> BAPYR", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '775', + ), + longDesc = +u""" +775 +""", +) + +entry( + index = 746, + label = "P2 + A1C2H- => BAPYR + H2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.1e+24, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '776', + ), + longDesc = +u""" +776 +""", +) + +entry( + index = 747, + label = "P2- + A1C2H3* => BAPYR + H2 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.3e+38, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '777', + ), + longDesc = +u""" +777 +""", +) + +entry( + index = 748, + label = "P2- + n-C8H7 => BAPYR + H2 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.3e+38, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '778', + ), + longDesc = +u""" +778 +""", +) + +entry( + index = 749, + label = "A2R5- + A1C2H- <=> BAPYR", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.3e+38, 'cm^3/(mol*s)'), + n = -6.3, + Ea = (187325, 'J/mol'), + T0 = (1, 'K'), + comment = '779', + ), + longDesc = +u""" +779 +""", +) + +entry( + index = 750, + label = "A2R5 + A1C2H- <=> BAPYR + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+25, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '780', + ), + longDesc = +u""" +780 +""", +) + +entry( + index = 751, + label = "A2R5- + A1C2H <=> BAPYR + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+25, 'cm^3/(mol*s)'), + n = -2.92, + Ea = (66598.9, 'J/mol'), + T0 = (1, 'K'), + comment = '781', + ), + longDesc = +u""" +781 +""", +) + +entry( + index = 752, + label = "C18H11 + O2 => HCO + CO + A4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (30763.5, 'J/mol'), + T0 = (1, 'K'), + comment = '782', + ), + longDesc = +u""" +782 +""", +) + +entry( + index = 753, + label = "C18H11 + H <=> BGHIF + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '783', + ), + longDesc = +u""" +783 +""", +) + +entry( + index = 754, + label = "C18H11 + C2H => BAPYR", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.24e+14, 'cm^3/(mol*s)'), + n = -0.5, + Ea = (2910.07, 'J/mol'), + T0 = (1, 'K'), + comment = '784', + ), + longDesc = +u""" +784 +""", +) + +entry( + index = 755, + label = "C18H11 + C2H2 <=> BAPYR + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+24, 'cm^3/(mol*s)'), + n = -3.36, + Ea = (73998.8, 'J/mol'), + T0 = (1, 'K'), + comment = '785', + ), + longDesc = +u""" +785 +""", +) + +entry( + index = 756, + label = "C18H12 + O <=> C18H11 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '786', + ), + longDesc = +u""" +786 +""", +) + +entry( + index = 757, + label = "C18H12 + H <=> C18H11 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (303, 'cm^3/(mol*s)'), + n = 3.3, + Ea = (23862.5, 'J/mol'), + T0 = (1, 'K'), + comment = '787', + ), + longDesc = +u""" +787 +""", +) + +entry( + index = 758, + label = "C18H12 + OH <=> C18H11 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+08, 'cm^3/(mol*s)'), + n = 1.42, + Ea = (6092.6, 'J/mol'), + T0 = (1, 'K'), + comment = '788', + ), + longDesc = +u""" +788 +""", +) + +entry( + index = 759, + label = "BGHIF + O <=> HCCO + A4-", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (61527.1, 'J/mol'), + T0 = (1, 'K'), + comment = '789', + ), + longDesc = +u""" +789 +""", +) + +entry( + index = 760, + label = "BGHIF + OH <=> CH2CO + A4-", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (44066.7, 'J/mol'), + T0 = (1, 'K'), + comment = '790', + ), + longDesc = +u""" +790 +""", +) + +entry( + index = 761, + label = "BAPYR*S + O2 => HCO + CO + BGHIF", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (30763.5, 'J/mol'), + T0 = (1, 'K'), + comment = '791', + ), + longDesc = +u""" +791 +""", +) + +entry( + index = 762, + label = "C4H2 + A4 => BAPYR", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (600, 'cm^3/(mol*s)'), + n = 2.2313, + Ea = (-4732.35, 'J/mol'), + T0 = (1, 'K'), + comment = '792', + ), + longDesc = +u""" +792 +""", +) + +entry( + index = 763, + label = "BAPYR + O <=> HCCO + C18H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '793', + ), + longDesc = +u""" +793 +""", +) + +entry( + index = 764, + label = "BAPYR + OH => CH2CO + C18H11", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.3e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (44066.7, 'J/mol'), + T0 = (1, 'K'), + comment = '794', + ), + longDesc = +u""" +794 +""", +) + +entry( + index = 765, + label = "C4H + C2H2 <=> C6H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+13, 'cm^3/(mol*s)'), + n = 0.28, + Ea = (-307.635, 'J/mol'), + T0 = (1, 'K'), + comment = '795', + ), + longDesc = +u""" +795 +""", +) + +entry( + index = 766, + label = "C3H2 + C3H2 => C6H2 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (353365, 'J/mol'), + T0 = (1, 'K'), + comment = '796', + ), + longDesc = +u""" +796 +""", +) + +entry( + index = 767, + label = "C6H + C2H2 <=> C8H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+13, 'cm^3/(mol*s)'), + n = 0.28, + Ea = (-307.635, 'J/mol'), + T0 = (1, 'K'), + comment = '797', + ), + longDesc = +u""" +797 +""", +) + +entry( + index = 768, + label = "C2H + C6H2 <=> C8H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+13, 'cm^3/(mol*s)'), + n = 0.28, + Ea = (-307.635, 'J/mol'), + T0 = (1, 'K'), + comment = '798', + ), + longDesc = +u""" +798 +""", +) + +entry( + index = 769, + label = "C4H2 + C2H <=> C4H + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '799', + ), + longDesc = +u""" +799 +""", +) + +entry( + index = 770, + label = "C4H2 + C2H <=> H + C6H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.3e+13, 'cm^3/(mol*s)'), + n = 0.28, + Ea = (-307.635, 'J/mol'), + T0 = (1, 'K'), + comment = '800', + ), + longDesc = +u""" +800 +""", +) + +entry( + index = 771, + label = "C4H2 + C4H2 => C8H2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.51e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (232805, 'J/mol'), + T0 = (1, 'K'), + comment = '801', + ), + longDesc = +u""" +801 +""", +) + +entry( + index = 772, + label = "C4H2 + C4H2 <=> C8H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.51e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (174604, 'J/mol'), + T0 = (1, 'K'), + comment = '802', + ), + longDesc = +u""" +802 +""", +) + +entry( + index = 773, + label = "C6H2 <=> C6H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.14e+17, 'cm^3/(mol*s)'), n=0, Ea=(565384, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.35}, + comment = '803', + ), + longDesc = +u""" +803 +""", +) + +entry( + index = 774, + label = "C6H2 + H <=> C6H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.7e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (166289, 'J/mol'), + T0 = (1, 'K'), + comment = '804', + ), + longDesc = +u""" +804 +""", +) + +entry( + index = 775, + label = "C6H2 + OH <=> C6H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (62357.5, 'J/mol'), + T0 = (1, 'K'), + comment = '805', + ), + longDesc = +u""" +805 +""", +) + +entry( + index = 776, + label = "C6H2 + C2H <=> C4H + C4H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '806', + ), + longDesc = +u""" +806 +""", +) + +entry( + index = 777, + label = "C8H2 <=> C8H + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.14e+17, 'cm^3/(mol*s)'), n=0, Ea=(565384, 'J/mol'), T0=(1, 'K')), + efficiencies = {'C': 3, 'O=C=O': 1.5, 'CC': 3, 'O': 6.5, '[O][O]': 0.4, '[C-]#[O+]': 0.75, '[Ar]': 0.35}, + comment = '807', + ), + longDesc = +u""" +807 +""", +) + +entry( + index = 778, + label = "C8H2 + H <=> C8H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.7e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (108088, 'J/mol'), + T0 = (1, 'K'), + comment = '808', + ), + longDesc = +u""" +808 +""", +) + +entry( + index = 779, + label = "C8H2 + OH <=> C8H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (54043.1, 'J/mol'), + T0 = (1, 'K'), + comment = '809', + ), + longDesc = +u""" +809 +""", +) + +entry( + index = 780, + label = "C5H5 + C5H5 <=> A2 + H + H", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (3e+16, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '810', + ), + Arrhenius( + A = (453000, 'cm^3/(mol*s)'), + n = 1.83, + Ea = (150001, 'J/mol'), + T0 = (1, 'K'), + comment = '811', + ), + ], + ), +) + +entry( + index = 781, + label = "C5H5 + H2CCCH <=> A1C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (34704.6, 'J/mol'), + T0 = (1, 'K'), + comment = '812', + ), + longDesc = +u""" +812 +""", +) + +entry( + index = 782, + label = "C5H5 + H2CCCCH <=> INDENE", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (34704.6, 'J/mol'), + T0 = (1, 'K'), + comment = '813', + ), + longDesc = +u""" +813 +""", +) + +entry( + index = 783, + label = "C5H5 + C5H5 <=> INDENYL + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (40000.9, 'J/mol'), + T0 = (1, 'K'), + comment = '814', + ), + longDesc = +u""" +814 +""", +) + +entry( + index = 784, + label = "C5H6 + CH3 <=> C5H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.1, 'cm^3/(mol*s)'), + n = 4, + Ea = (0, 'J/mol'), + T0 = (1, 'K'), + comment = '815', + ), + longDesc = +u""" +815 +""", +) + +entry( + index = 785, + label = "C5H5 + C5H6 <=> INDENE + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.63e+13, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (249201, 'J/mol'), + T0 = (1, 'K'), + comment = '816', + ), + longDesc = +u""" +816 +""", +) + +entry( + index = 786, + label = "n-C8H7 + A1C2H- => A4 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '817', + ), + longDesc = +u""" +817 +""", +) + +entry( + index = 787, + label = "INDENYL + C5H5 => A3 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '818', + ), + longDesc = +u""" +818 +""", +) + +entry( + index = 788, + label = "INDENYL + INDENYL => C18H12 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '819', + ), + longDesc = +u""" +819 +""", +) + +entry( + index = 789, + label = "A1C2H3* + A1C2H- <=> A4 + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '820', + ), + longDesc = +u""" +820 +""", +) + +entry( + index = 790, + label = "A2C2H* + n-C8H7 <=> BAPYR + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '821', + ), + longDesc = +u""" +821 +""", +) + +entry( + index = 791, + label = "A2C2H* + A1C2H3* <=> BAPYR + H + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '822', + ), + longDesc = +u""" +822 +""", +) + +entry( + index = 792, + label = "A2R5- + A1- => BGHIF + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '823', + ), + longDesc = +u""" +823 +""", +) + +entry( + index = 793, + label = "P2- + A1C2H- => BAPYR + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6e+17, 'cm^3/(mol*s)'), + n = 0, + Ea = (196429, 'J/mol'), + T0 = (1, 'K'), + comment = '824', + ), + longDesc = +u""" +824 +""", +) + +entry( + index = 794, + label = "A1C2H3 + CH3 <=> A1C2H3* + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62608, 'J/mol'), + T0 = (1, 'K'), + comment = '825', + ), + longDesc = +u""" +825 +""", +) + +entry( + index = 795, + label = "A2R5 + CH3 <=> A2R5- + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62608, 'J/mol'), + T0 = (1, 'K'), + comment = '826', + ), + longDesc = +u""" +826 +""", +) + +entry( + index = 796, + label = "P2 + CH3 <=> P2- + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (62608, 'J/mol'), + T0 = (1, 'K'), + comment = '827', + ), + longDesc = +u""" +827 +""", +) + +entry( + index = 797, + label = "A1 + O <=> C5H6 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+16, 'cm^3/(mol*s)'), + n = -0.77, + Ea = (63564.1, 'J/mol'), + T0 = (1, 'K'), + comment = '828', + ), + longDesc = +u""" +828 +""", +) + +entry( + index = 798, + label = "A2R5 + OH => A2 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (176, 'cm^3/(mol*s)'), + n = 3.25, + Ea = (23240.6, 'J/mol'), + T0 = (1, 'K'), + comment = '829', + ), + longDesc = +u""" +829 +""", +) + +entry( + index = 799, + label = "A1C2H3* + CH3 <=> INDENE + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+18, 'cm^3/(mol*s)'), + n = 0, + Ea = (303478, 'J/mol'), + T0 = (1, 'K'), + comment = '830', + ), + longDesc = +u""" +830 +""", +) + +entry( + index = 800, + label = "C7H7 + CH3 <=> A1C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.06e+26, 'cm^3/(mol*s)'), + n = -4, + Ea = (22033.4, 'J/mol'), + T0 = (1, 'K'), + comment = '831', + ), + longDesc = +u""" +831 +""", +) + diff --git a/input/kinetics/libraries/Narayanaswamy/dictionary.txt b/input/kinetics/libraries/Narayanaswamy/dictionary.txt new file mode 100644 index 0000000000..36fd69d22e --- /dev/null +++ b/input/kinetics/libraries/Narayanaswamy/dictionary.txt @@ -0,0 +1,2406 @@ +CH3OH +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +A2OH +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {1,D} {10,S} {18,S} +7 C u0 p0 c0 {3,D} {8,S} {12,S} +8 C u0 p0 c0 {4,D} {7,S} {13,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u0 p0 c0 {6,S} {9,D} {17,S} +11 O u0 p2 c0 {3,S} {19,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {11,S} + +O2 +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} + +A2CHO +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 C u0 p0 c0 {1,D} {10,S} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {13,S} +9 C u0 p0 c0 {6,S} {10,D} {16,S} +10 C u0 p0 c0 {7,S} {9,D} {17,S} +11 C u0 p0 c0 {3,S} {19,D} {20,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 O u0 p2 c0 {11,D} +20 H u0 p0 c0 {11,S} + +HCCOH +1 C u0 p0 c0 {2,S} {3,T} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,T} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +N-C7H16 +1 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {14,S} {15,S} +3 C u0 p0 c0 {2,S} {5,S} {16,S} {17,S} +4 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +6 C u0 p0 c0 {4,S} {18,S} {19,S} {20,S} +7 C u0 p0 c0 {5,S} {21,S} {22,S} {23,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} + +A3R5- +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,S} {6,S} {12,D} +3 C u0 p0 c0 {1,D} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,D} +6 C u0 p0 c0 {2,S} {7,S} {14,D} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {5,S} {8,D} {20,S} +10 C u0 p0 c0 {5,D} {13,S} {21,S} +11 C u0 p0 c0 {3,S} {13,D} {23,S} +12 C u0 p0 c0 {2,D} {15,S} {17,S} +13 C u0 p0 c0 {10,S} {11,D} {22,S} +14 C u0 p0 c0 {6,D} {16,S} {25,S} +15 C u0 p0 c0 {12,S} {16,D} {24,S} +16 C u1 p0 c0 {14,S} {15,D} +17 H u0 p0 c0 {12,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} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {14,S} + +X-C7H13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +CH4 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C9H8 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {13,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +N-C3H7O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +C2O +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,T} +2 O u1 p2 c0 {1,S} +3 C u1 p0 c0 {1,T} + +C7H13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} + +C7H14 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {3,S} {7,D} {21,S} +7 C u0 p0 c0 {5,S} {6,D} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} + +C7H15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u1 p0 c0 {3,S} {4,S} {22,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 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +A2R5C2H2 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,D} {12,S} {18,S} +11 C u0 p0 c0 {4,S} {12,D} {20,S} +12 C u0 p0 c0 {10,S} {11,D} {19,S} +13 C u0 p0 c0 {5,S} {14,D} {22,S} +14 C u1 p0 c0 {13,D} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} + +P-C4H8 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +P-C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C2H5O +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,S} {8,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +A1- +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +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} + +A2R5C2H* +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,D} {12,S} {19,S} +11 C u0 p0 c0 {4,S} {12,D} {20,S} +12 C u1 p0 c0 {10,S} {11,D} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {21,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {14,S} + +A2CH3 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {6,S} {7,D} +5 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {4,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {11,S} {21,S} +9 C u0 p0 c0 {5,S} {6,D} {16,S} +10 C u0 p0 c0 {7,S} {11,D} {19,S} +11 C u0 p0 c0 {8,S} {10,D} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} + +A2CH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 C u0 p0 c0 {1,D} {10,S} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {13,S} +9 C u0 p0 c0 {6,S} {10,D} {16,S} +10 C u0 p0 c0 {7,S} {9,D} {17,S} +11 C u1 p0 c0 {3,S} {19,S} {20,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {11,S} + +OH +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CH3O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u1 p2 c0 {2,S} + +C-C8H17 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +8 C u1 p0 c0 {2,S} {24,S} {25,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} + +A2R5 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {11,S} {15,S} +8 C u0 p0 c0 {3,S} {11,D} {17,S} +9 C u0 p0 c0 {3,D} {12,S} {18,S} +10 C u0 p0 c0 {4,S} {12,D} {20,S} +11 C u0 p0 c0 {7,S} {8,D} {16,S} +12 C u0 p0 c0 {9,S} {10,D} {19,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 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} + +A3R5 +1 C u0 p0 c0 {3,S} {4,S} {6,D} +2 C u0 p0 c0 {3,S} {5,S} {11,D} +3 C u0 p0 c0 {1,S} {2,S} {12,D} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {2,S} {7,S} {10,D} +6 C u0 p0 c0 {1,D} {8,S} {13,S} +7 C u0 p0 c0 {4,D} {5,S} {19,S} +8 C u0 p0 c0 {6,S} {9,D} {17,S} +9 C u0 p0 c0 {4,S} {8,D} {18,S} +10 C u0 p0 c0 {5,D} {14,S} {20,S} +11 C u0 p0 c0 {2,D} {15,S} {23,S} +12 C u0 p0 c0 {3,D} {16,S} {24,S} +13 C u0 p0 c0 {6,S} {16,D} {26,S} +14 C u0 p0 c0 {10,S} {15,D} {21,S} +15 C u0 p0 c0 {11,S} {14,D} {22,S} +16 C u0 p0 c0 {12,S} {13,D} {25,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 {14,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {13,S} + +C3H6 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H2 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 C u1 p0 c0 {1,D} {4,S} +3 C u1 p0 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} + +C3H3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C7H15O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,S} {15,S} {16,S} +5 C u0 p0 c0 {3,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 C u1 p0 c0 {6,S} {8,S} {23,S} +8 O u0 p2 c0 {4,S} {7,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {7,S} + +N-C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} + +N-C4H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 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} + +C3H8 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} + +T-C3H5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +A1CH2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 C u1 p0 c0 {1,S} {13,S} {14,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +A1CH3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {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} + +CH2O +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +I-C3H7 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} + +OC8H7OOH +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 C u0 p0 c0 {6,B} {7,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {12,S} +6 C u0 p0 c0 {2,B} {3,B} {13,S} +7 C u0 p0 c0 {2,B} {4,B} {14,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 O u0 p2 c0 {8,S} {11,S} +10 O u0 p2 c0 {2,S} {18,S} +11 O u0 p2 c0 {9,S} {19,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} + +OA1CH3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 O u1 p2 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} + +H2O2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +A1C2H +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {11,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,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 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} + +A2C2HA +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {19,S} +7 C u0 p0 c0 {3,D} {8,S} {13,S} +8 C u0 p0 c0 {4,D} {7,S} {14,S} +9 C u0 p0 c0 {5,S} {10,D} {17,S} +10 C u0 p0 c0 {6,S} {9,D} {18,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {12,S} + +A2C2HB +1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {4,S} {8,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {1,D} {8,S} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {3,D} {5,S} {13,S} +9 C u0 p0 c0 {6,D} {10,S} {16,S} +10 C u0 p0 c0 {7,D} {9,S} {17,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} + +C5H10 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u1 p0 c0 {3,S} {15,S} {16,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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C4H +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u1 p0 c0 {2,T} +5 H u0 p0 c0 {3,S} + +HCCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} + +P2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {9,B} {19,S} +4 C u0 p0 c0 {1,B} {10,B} {20,S} +5 C u0 p0 c0 {2,B} {11,B} {21,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {9,B} {10,B} {13,S} +8 C u0 p0 c0 {11,B} {12,B} {14,S} +9 C u0 p0 c0 {3,B} {7,B} {15,S} +10 C u0 p0 c0 {4,B} {7,B} {16,S} +11 C u0 p0 c0 {5,B} {8,B} {17,S} +12 C u0 p0 c0 {6,B} {8,B} {18,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} + +C +1 C u0 p2 c0 + +S-C5H5O +multiplicity 2 +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 O u1 p2 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} + +T-C5H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +A4- +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 C u0 p0 c0 {2,S} {10,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {12,S} {15,D} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {3,D} {7,S} {18,S} +9 C u0 p0 c0 {3,S} {13,D} {19,S} +10 C u0 p0 c0 {4,D} {13,S} {21,S} +11 C u0 p0 c0 {4,S} {12,D} {22,S} +12 C u0 p0 c0 {6,S} {11,D} {23,S} +13 C u0 p0 c0 {9,D} {10,S} {20,S} +14 C u0 p0 c0 {5,S} {16,D} {24,S} +15 C u0 p0 c0 {6,D} {16,S} {25,S} +16 C u1 p0 c0 {14,D} {15,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 {13,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} + +A2C2H2B +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,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 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} + +O +multiplicity 3 +1 O u2 p2 c0 + +A-C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 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} + +A2C2H2A +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {2,D} {9,S} {16,S} +7 C u0 p0 c0 {1,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {5,D} {14,S} +9 C u0 p0 c0 {6,S} {10,D} {17,S} +10 C u0 p0 c0 {7,S} {9,D} {18,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,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 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} + +C2H6 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +CH3CHO +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 H u0 p0 c0 {2,S} + +C2H4 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +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} + +C2H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u1 p0 c0 {1,D} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +HCO +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 O u0 p2 c0 {1,D} +3 H u0 p0 c0 {1,S} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +C6H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {1,S} {5,T} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {7,S} +6 C u0 p0 c0 {4,T} {8,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {6,S} + +A2C2HA* +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {14,S} +8 C u0 p0 c0 {2,D} {10,S} {18,S} +9 C u0 p0 c0 {6,S} {10,D} {17,S} +10 C u1 p0 c0 {8,S} {9,D} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} + +A1CHO +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 C u0 p0 c0 {1,S} {13,D} {14,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 {2,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {7,D} +14 H u0 p0 c0 {7,S} + +C9H6O +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,S} {9,S} {10,D} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {11,S} +8 C u0 p0 c0 {4,B} {7,B} {12,S} +9 C u0 p0 c0 {5,S} {6,D} {13,S} +10 O u0 p2 c0 {5,D} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} + +C5H4CH2 +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} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,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} + +T-CH2 +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +C5H4O +1 C u0 p0 c0 {2,S} {5,S} {6,D} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +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 {1,S} {4,D} {10,S} +6 O u0 p2 c0 {1,D} +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} + +I-C3H5CHO +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} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +S-C3H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C2H5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +C3H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {8,S} {9,S} +4 O u1 p2 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +A2R5- +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {8,S} {11,D} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {9,S} {15,S} +8 C u0 p0 c0 {4,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {16,S} +10 C u0 p0 c0 {3,S} {12,D} {18,S} +11 C u0 p0 c0 {4,D} {12,S} {19,S} +12 C u1 p0 c0 {10,D} {11,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} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} + +A-C3H4 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +A1CHOCH2 +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {4,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {9,S} +4 C u0 p0 c0 {2,B} {3,B} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 C u1 p0 c0 {1,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {13,D} {16,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 O u0 p2 c0 {8,D} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +C2H2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C2H3CHO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +A3* +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {9,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 C u0 p0 c0 {1,D} {3,S} {14,S} +5 C u0 p0 c0 {3,S} {12,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {2,D} {6,S} {18,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {1,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {11,S} {20,S} +11 C u0 p0 c0 {9,D} {10,S} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {23,S} +14 C u1 p0 c0 {4,S} {13,D} +15 H u0 p0 c0 {12,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 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} + +CH3COCH3 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 O u0 p2 c0 {3,D} + +A2R5C2H +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,D} {12,S} {18,S} +11 C u0 p0 c0 {4,S} {12,D} {20,S} +12 C u0 p0 c0 {10,S} {11,D} {19,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {14,S} + +A3- +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {12,D} {16,S} +6 C u0 p0 c0 {3,D} {9,S} {18,S} +7 C u0 p0 c0 {3,S} {10,D} {19,S} +8 C u0 p0 c0 {1,S} {11,D} {22,S} +9 C u0 p0 c0 {4,D} {6,S} {17,S} +10 C u0 p0 c0 {7,D} {11,S} {20,S} +11 C u0 p0 c0 {8,D} {10,S} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {23,S} +14 C u1 p0 c0 {4,S} {13,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {13,S} + +CH +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +CO +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} + +A2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {15,S} +6 C u0 p0 c0 {2,D} {10,S} {18,S} +7 C u0 p0 c0 {3,D} {8,S} {12,S} +8 C u0 p0 c0 {4,D} {7,S} {13,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u0 p0 c0 {6,S} {9,D} {17,S} +11 O u1 p2 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} + +I-C4H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} + +I-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 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} + +I-C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {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} + +A1C2H3* +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {3,B} {8,B} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u1 p0 c0 {5,B} {6,B} +9 H u0 p0 c0 {4,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} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +I-C4H8 +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +N2 +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} + +C2H +multiplicity 2 +1 C u0 p0 c0 {2,T} {3,S} +2 C u1 p0 c0 {1,T} +3 H u0 p0 c0 {1,S} + +FLTN +1 C u0 p0 c0 {4,S} {5,D} {6,S} +2 C u0 p0 c0 {3,S} {5,S} {7,D} +3 C u0 p0 c0 {2,S} {4,S} {8,D} +4 C u0 p0 c0 {1,S} {3,S} {9,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {1,S} {10,S} {11,D} +7 C u0 p0 c0 {2,D} {14,S} {19,S} +8 C u0 p0 c0 {3,D} {13,S} {20,S} +9 C u0 p0 c0 {4,D} {15,S} {21,S} +10 C u0 p0 c0 {6,S} {15,D} {23,S} +11 C u0 p0 c0 {6,D} {16,S} {24,S} +12 C u0 p0 c0 {5,S} {16,D} {26,S} +13 C u0 p0 c0 {8,S} {14,D} {17,S} +14 C u0 p0 c0 {7,S} {13,D} {18,S} +15 C u0 p0 c0 {9,S} {10,D} {22,S} +16 C u0 p0 c0 {11,S} {12,D} {25,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {12,S} + +CO2 +1 C u0 p0 c0 {2,D} {3,D} +2 O u0 p2 c0 {1,D} +3 O u0 p2 c0 {1,D} + +OC6H4O +1 C u0 p0 c0 {2,S} {6,S} {7,D} +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,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 O u0 p2 c0 {1,D} +8 O u0 p2 c0 {4,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +A1CH2OH +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 O u0 p2 c0 {1,S} {16,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} +16 H u0 p0 c0 {8,S} + +O-C6H4 +1 C u0 p0 c0 {2,S} {3,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,D} {6,S} {9,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,T} +6 C u0 p0 c0 {3,S} {5,T} +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} + +A1CH3* +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +P2- +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {12,B} +3 C u0 p0 c0 {1,B} {8,B} {19,S} +4 C u0 p0 c0 {1,B} {9,B} {20,S} +5 C u0 p0 c0 {2,B} {6,B} {18,S} +6 C u0 p0 c0 {5,B} {10,B} {14,S} +7 C u0 p0 c0 {8,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {7,B} {16,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {11,B} {13,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u1 p0 c0 {2,B} {11,B} +13 H u0 p0 c0 {10,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 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {11,S} + +H2O +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +A2* +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {3,D} {7,S} {13,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 C u0 p0 c0 {2,D} {10,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +A2- +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {1,D} {6,S} {13,S} +5 C u0 p0 c0 {2,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 C u0 p0 c0 {3,D} {9,S} {11,S} +9 C u0 p0 c0 {8,S} {10,D} {17,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {8,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} +17 H u0 p0 c0 {9,S} + +H2C2 +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u2 p0 c0 {1,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +A1OH +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 O u0 p2 c0 {1,S} {13,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} + +HOA1CH3 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 O u0 p2 c0 {3,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} + +C3H7CHO +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,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 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 H u0 p0 c0 {4,S} + +I-C8H18 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +8 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} + +T-C4H9 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C4H7O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +CH2OH +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +P-C3H4 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 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} + +N-C3H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +CH2CHO +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +A1CH3CHO +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {6,B} {7,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {4,B} {13,S} +7 C u0 p0 c0 {3,B} {5,B} {14,S} +8 C u0 p0 c0 {3,S} {16,D} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {8,D} +17 H u0 p0 c0 {8,S} + +C8H2 +1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 C u0 p0 c0 {1,S} {7,T} +6 C u0 p0 c0 {2,S} {8,T} +7 C u0 p0 c0 {5,T} {9,S} +8 C u0 p0 c0 {6,T} {10,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {8,S} + +S-CH2 +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} + +D-C8H17O +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {1,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {1,S} {24,S} {25,S} {26,S} +7 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {12,S} {16,S} {17,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 O u1 p2 c0 {8,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {6,S} + +A1 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {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} + +A3 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,D} +5 C u0 p0 c0 {1,D} {12,S} {17,S} +6 C u0 p0 c0 {3,D} {11,S} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {4,D} {13,S} {21,S} +10 C u0 p0 c0 {2,D} {14,S} {24,S} +11 C u0 p0 c0 {6,S} {12,D} {15,S} +12 C u0 p0 c0 {5,S} {11,D} {16,S} +13 C u0 p0 c0 {9,S} {14,D} {22,S} +14 C u0 p0 c0 {10,S} {13,D} {23,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} + +A2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,D} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 C u0 p0 c0 {4,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,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 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} + +HO2 +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} + +A4 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {7,S} {8,D} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u0 p0 c0 {2,S} {11,D} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,D} +7 C u0 p0 c0 {3,S} {15,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {19,S} +9 C u0 p0 c0 {4,D} {8,S} {20,S} +10 C u0 p0 c0 {4,S} {16,D} {21,S} +11 C u0 p0 c0 {5,D} {16,S} {23,S} +12 C u0 p0 c0 {5,S} {13,D} {24,S} +13 C u0 p0 c0 {6,S} {12,D} {25,S} +14 C u0 p0 c0 {6,D} {15,S} {26,S} +15 C u0 p0 c0 {7,D} {14,S} {17,S} +16 C u0 p0 c0 {10,D} {11,S} {22,S} +17 H u0 p0 c0 {15,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} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} + +C8H8OOH +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {15,S} +7 C u0 p0 c0 {4,B} {5,B} {16,S} +8 C u1 p0 c0 {1,S} {9,S} {14,S} +9 O u0 p2 c0 {8,S} {10,S} +10 O u0 p2 c0 {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} + +T-C4H9O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +I-C4H7O +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} + +C9H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 C u1 p0 c0 {2,S} {9,S} {15,S} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {10,S} +8 C u0 p0 c0 {4,B} {7,B} {11,S} +9 C u0 p0 c0 {5,S} {6,D} {12,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,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} + +C5H5 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +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 {1,S} {4,D} {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 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {2,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} + +A2CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {6,S} {7,D} +5 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {4,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {11,S} {21,S} +9 C u0 p0 c0 {5,S} {6,D} {16,S} +10 C u0 p0 c0 {7,S} {11,D} {19,S} +11 C u0 p0 c0 {8,S} {10,D} {20,S} +12 O u1 p2 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u1 p0 c0 {2,S} {11,S} {12,S} +5 C u0 p0 c0 {3,D} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} + +C3H2O +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 O u0 p2 c0 {1,D} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C4H2 +1 C u0 p0 c0 {2,S} {3,T} +2 C u0 p0 c0 {1,S} {4,T} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} + +A1CH2O +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 O u1 p2 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} + +C4H4 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,T} +4 C u0 p0 c0 {3,T} {8,S} +5 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} + +C4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} + +C4H6 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,D} {7,S} {8,S} +4 C u0 p0 c0 {2,D} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} + +C8H9O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 O u0 p2 c0 {2,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {9,S} + +AR +1 Ar u0 p4 c0 + +A4R5 +1 C u0 p0 c0 {2,S} {4,S} {8,D} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {9,D} {11,S} +5 C u0 p0 c0 {3,S} {9,S} {12,D} +6 C u0 p0 c0 {3,S} {13,S} {14,D} +7 C u0 p0 c0 {2,S} {15,D} {16,S} +8 C u0 p0 c0 {1,D} {10,S} {17,S} +9 C u0 p0 c0 {4,D} {5,S} {21,S} +10 C u0 p0 c0 {8,S} {11,D} {19,S} +11 C u0 p0 c0 {4,S} {10,D} {20,S} +12 C u0 p0 c0 {5,D} {18,S} {22,S} +13 C u0 p0 c0 {6,S} {18,D} {24,S} +14 C u0 p0 c0 {6,D} {15,S} {25,S} +15 C u0 p0 c0 {7,D} {14,S} {26,S} +16 C u0 p0 c0 {7,S} {17,D} {27,S} +17 C u0 p0 c0 {8,S} {16,D} {28,S} +18 C u0 p0 c0 {12,S} {13,D} {23,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {18,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {17,S} + +A2C2HB* +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,D} +3 C u0 p0 c0 {4,S} {9,D} {11,S} +4 C u0 p0 c0 {1,D} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {5,D} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {10,S} {18,S} +10 C u1 p0 c0 {2,D} {9,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} + +A1O +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 O u1 p2 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} + +A1CH3CH2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {6,B} {7,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 C u0 p0 c0 {3,B} {5,B} {15,S} +8 C u1 p0 c0 {3,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,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 {8,S} +17 H u0 p0 c0 {8,S} + +A1CHOCHO +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {4,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {9,S} +4 C u0 p0 c0 {2,B} {3,B} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {13,D} {15,S} +8 C u0 p0 c0 {2,S} {14,D} {16,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 O u0 p2 c0 {7,D} +14 O u0 p2 c0 {8,D} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} + +A1CH3CH3 +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {8,B} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {4,B} {5,B} {16,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} + +A1C2H* +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,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 {8,S} + +Y-C7H14 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {20,S} {21,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 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} + +Y-C7H15 +multiplicity 2 +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 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {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 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} + +A1C2H3 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {12,S} +8 C u0 p0 c0 {4,D} {15,S} {16,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 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +A1C2H2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {11,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,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 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} + +CH2CO +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} + +A1C2H5 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} + +A1C2H4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 C u1 p0 c0 {1,S} {16,S} {17,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} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + diff --git a/input/kinetics/libraries/Narayanaswamy/reactions.py b/input/kinetics/libraries/Narayanaswamy/reactions.py new file mode 100644 index 0000000000..af4e12a343 --- /dev/null +++ b/input/kinetics/libraries/Narayanaswamy/reactions.py @@ -0,0 +1,10858 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Narayanaswamy" +shortDesc = u"" +longDesc = u""" +From: Narayanaswamy, K.; Blanquart, G.; Pitsch, H., +A consistent chemical mechanism for oxidation of substituted aromatic species. Combust. Flame 2010, 157, 1879-1898. +""" +entry( + index = 1, + label = "H + O2 <=> O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.64e+16, 'cm^3/(mol*s)'), + n = -0.67, + Ea = (17041.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "O + H2 <=> H + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (45900, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (6259.56, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 3, + label = "OH + H2 <=> H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.73e+08, 'cm^3/(mol*s)'), + n = 1.51, + Ea = (3429.73, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "OH + OH <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (39700, 'cm^3/(mol*s)'), + n = 2.4, + Ea = (-2110.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 5, + label = "H + H <=> H2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.78e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'C': 2, 'O=C=O': 0, 'CC': 3, 'O': 0, '[H][H]': 0, '[Ar]': 0.63}, + ), +) + +entry( + index = 6, + label = "H + H + H2 <=> H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+16, 'cm^6/(mol^2*s)'), n=-0.6, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "H + H + H2O <=> H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.62e+19, 'cm^6/(mol^2*s)'), + n = -1.25, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 8, + label = "H + H + CO2 <=> H2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.5e+20, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "H + OH <=> H2O", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(4.4e+22, 'cm^6/(mol^2*s)'), n=-2, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 6.3, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.38}, + ), +) + +entry( + index = 10, + label = "H + O <=> OH", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(9.43e+18, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 11, + label = "O + O <=> O2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius(A=(1.2e+17, 'cm^6/(mol^2*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 15.4, '[H][H]': 2.4, '[C-]#[O+]': 1.75, '[Ar]': 0.83}, + ), +) + +entry( + index = 12, + label = "H + O2 <=> HO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5.12e+12, 'cm^3/(mol*s)'), n=0.44, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (6.33e+19, 'cm^6/(mol^2*s)'), + n = -1.4, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5, + T3 = (0, 'K'), + T1 = (1e+10, 'K'), + efficiencies = {'O=C=O': 2.18, 'O': 11.89, '[H][H]': 0.75, '[O][O]': 0.85, '[C-]#[O+]': 1.09, '[Ar]': 0.4}, + ), +) + +entry( + index = 13, + label = "H2 + O2 <=> HO2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (592000, 'cm^3/(mol*s)'), + n = 2.43, + Ea = (53501.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 14, + label = "OH + OH <=> H2O2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.11e+14, 'cm^3/(mol*s)'), n=-0.37, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.01e+17, 'cm^6/(mol^2*s)'), + n = -0.58, + Ea = (-2292.07, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7346, + T3 = (94, 'K'), + T1 = (1756, 'K'), + T2 = (5182, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 15, + label = "HO2 + H <=> O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.97e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (671.61, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 16, + label = "HO2 + H <=> OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.49e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (635.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 17, + label = "HO2 + O <=> OH + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "HO2 + OH <=> H2O + O2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.38e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-499.52, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius(A=(1e+16, 'cm^3/(mol*s)'), n=0, Ea=(17330.3, 'cal/mol'), T0=(1, 'K')), + ], + ), +) + +entry( + index = 19, + label = "HO2 + HO2 <=> O2 + H2O2", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (1.3e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1630.02, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (3.66e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (12000.5, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 20, + label = "H2O2 + H <=> HO2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.05e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (5200.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 21, + label = "H2O2 + H <=> H2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3969.89, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 22, + label = "H2O2 + O <=> HO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.63e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (3969.89, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 23, + label = "H2O2 + OH <=> HO2 + H2O", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(427.82, 'cal/mol'), T0=(1, 'K')), + Arrhenius( + A = (2.67e+41, 'cm^3/(mol*s)'), + n = -7, + Ea = (37600.4, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 24, + label = "CO + O <=> CO2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.36e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (2385.28, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.17e+24, 'cm^6/(mol^2*s)'), + n = -2.79, + Ea = (4192.16, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1, 'K'), + T1 = (1e+07, 'K'), + T2 = (1e+07, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 25, + label = "CO + OH <=> CO2 + H", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (8e+11, 'cm^3/(mol*s)'), + n = 0.14, + Ea = (7351.82, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (8.78e+10, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-16.73, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 26, + label = "CO + O2 <=> CO2 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.12e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (47700.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 27, + label = "CO + HO2 <=> CO2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (22999.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 28, + label = "HCO + H <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 29, + label = "HCO + O <=> CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 30, + label = "HCO + O <=> CO2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 31, + label = "HCO + OH <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.02e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 32, + label = "HCO <=> CO + H", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (1.87e+17, 'cm^3/(mol*s)'), + n = -1, + Ea = (17000.5, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 0, '[H][H]': 2, '[C-]#[O+]': 1.75}, + ), +) + +entry( + index = 33, + label = "HCO + H2O <=> CO + H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.24e+18, 'cm^3/(mol*s)'), + n = -1, + Ea = (17000.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 34, + label = "HCO + O2 <=> CO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+10, 'cm^3/(mol*s)'), + n = 0.81, + Ea = (-726.58, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 35, + label = "C + OH <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 36, + label = "C + O2 <=> CO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(5.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(576, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 37, + label = "CH + H <=> C + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.65e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 38, + label = "CH + O <=> CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 39, + label = "CH + OH <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 40, + label = "CH + H2 <=> T-CH2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.08e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (3109.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 41, + label = "CH + H2 <=> CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.97e+12, 'cm^3/(mol*s)'), + n = 0.43, + Ea = (-370.46, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.82e+25, 'cm^6/(mol^2*s)'), + n = -2.8, + Ea = (590.34, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.578, + T3 = (122, 'K'), + T1 = (2535, 'K'), + T2 = (9365, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 42, + label = "CH + H2O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.71e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-755.26, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 43, + label = "CH + O2 <=> HCO + O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.71e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 44, + label = "CH + CO <=> HCCO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.69e+28, 'cm^6/(mol^2*s)'), + n = -3.74, + Ea = (1935.95, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5757, + T3 = (237, 'K'), + T1 = (1652, 'K'), + T2 = (5069, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 45, + label = "CH + CO2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.9e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (15791.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 46, + label = "CO + H2 <=> CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (4.3e+07, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (79600.9, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (5.07e+27, 'cm^6/(mol^2*s)'), + n = -3.42, + Ea = (84349.9, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.932, + T3 = (197, 'K'), + T1 = (1540, 'K'), + T2 = (10300, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 47, + label = "HCO + H <=> CH2O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.09e+12, 'cm^3/(mol*s)'), + n = 0.48, + Ea = (-260.52, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.47e+24, 'cm^6/(mol^2*s)'), + n = -2.57, + Ea = (425.43, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7824, + T3 = (271, 'K'), + T1 = (2755, 'K'), + T2 = (6570, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 48, + label = "T-CH2 + H <=> CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1.04e+26, 'cm^6/(mol^2*s)'), + n = -2.76, + Ea = (1598.95, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.562, + T3 = (91, 'K'), + T1 = (5836, 'K'), + T2 = (8552, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 49, + label = "T-CH2 + O <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 50, + label = "T-CH2 + OH <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 51, + label = "T-CH2 + OH <=> CH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.13e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (2999.52, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 52, + label = "T-CH2 + H2 <=> H + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(500000, 'cm^3/(mol*s)'), n=2, Ea=(7229.92, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 53, + label = "T-CH2 + O2 => CO2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1500.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 54, + label = "T-CH2 + O2 <=> CH2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1500.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 55, + label = "T-CH2 + O2 => OH + H + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(1500.96, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 56, + label = "T-CH2 + HO2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 57, + label = "T-CH2 + C <=> C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 58, + label = "T-CH2 + CO <=> CH2CO", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (8.1e+11, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (4510.04, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.69e+33, 'cm^6/(mol^2*s)'), + n = -5.11, + Ea = (7096.08, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.5907, + T3 = (275, 'K'), + T1 = (1226, 'K'), + T2 = (5185, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 59, + label = "T-CH2 + CH <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 60, + label = "T-CH2 + T-CH2 <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+15, 'cm^3/(mol*s)'), + n = 0, + Ea = (11943.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 61, + label = "T-CH2 + T-CH2 => C2H2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(10989.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 62, + label = "S-CH2 + N2 <=> T-CH2 + N2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(599.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 63, + label = "S-CH2 + AR <=> T-CH2 + AR", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(599.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 64, + label = "S-CH2 + H <=> CH + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 65, + label = "S-CH2 + O <=> CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 66, + label = "S-CH2 + O <=> HCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 67, + label = "S-CH2 + OH <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 68, + label = "S-CH2 + H2 <=> CH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 69, + label = "S-CH2 + O2 <=> H + OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 70, + label = "S-CH2 + O2 <=> CO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 71, + label = "S-CH2 + H2O <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (4.82e+17, 'cm^3/(mol*s)'), + n = -1.16, + Ea = (1144.84, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.88e+38, 'cm^6/(mol^2*s)'), + n = -6.36, + Ea = (5040.63, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.6027, + T3 = (208, 'K'), + T1 = (3922, 'K'), + T2 = (10180, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 72, + label = "S-CH2 + H2O <=> T-CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 73, + label = "S-CH2 + H2O => H2 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.82e+10, 'cm^3/(mol*s)'), + n = 0.25, + Ea = (-934.51, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 74, + label = "S-CH2 + CO <=> T-CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 75, + label = "S-CH2 + CO2 <=> T-CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 76, + label = "S-CH2 + CO2 <=> CH2O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 77, + label = "CH2O + H <=> CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.4e+11, 'cm^3/(mol*s)'), + n = 0.45, + Ea = (3599.43, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.27e+32, 'cm^6/(mol^2*s)'), + n = -4.82, + Ea = (6529.64, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7187, + T3 = (103, 'K'), + T1 = (1291, 'K'), + T2 = (4160, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 78, + label = "CH2O + H <=> CH3O", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.4e+11, 'cm^3/(mol*s)'), + n = 0.45, + Ea = (2600.38, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.2e+30, 'cm^6/(mol^2*s)'), + n = -4.8, + Ea = (5559.27, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.758, + T3 = (94, 'K'), + T1 = (1555, 'K'), + T2 = (4200, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 79, + label = "CH2O + H <=> HCO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.74e+07, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (2741.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 80, + label = "CH2O + O <=> HCO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.9e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3539.67, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 81, + label = "CH2O + OH <=> HCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.43e+09, 'cm^3/(mol*s)'), + n = 1.18, + Ea = (-446.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 82, + label = "CH2O + O2 <=> HCO + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(40000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 83, + label = "CH2O + HO2 <=> HCO + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (12000.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 84, + label = "CH2O + CH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.46e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-516.25, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 85, + label = "CH3 + H <=> CH4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(6.92e+13, 'cm^3/(mol*s)'), n=0.18, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.47e+38, 'cm^6/(mol^2*s)'), + n = -6.3, + Ea = (5074.09, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.783, + T3 = (74, 'K'), + T1 = (2941, 'K'), + T2 = (6964, 'K'), + efficiencies = {'C': 3, 'O=C=O': 2, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.5, '[Ar]': 0.7}, + ), +) + +entry( + index = 86, + label = "CH3 + O <=> CH2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.06e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 87, + label = "CH3 + O => H + H2 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.37e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 88, + label = "CH3 + OH <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.79e+18, 'cm^3/(mol*s)'), + n = -1.43, + Ea = (1331.26, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4e+36, 'cm^6/(mol^2*s)'), + n = -5.92, + Ea = (3140.54, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.412, + T3 = (195, 'K'), + T1 = (5900, 'K'), + T2 = (6394, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 89, + label = "CH3 + OH <=> T-CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.6e+07, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (5420.65, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 90, + label = "CH3 + OH => H2 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8e+09, 'cm^3/(mol*s)'), n=0, Ea=(-1754.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 91, + label = "CH3 + OH <=> S-CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.44e+17, 'cm^3/(mol*s)'), + n = -1.34, + Ea = (1417.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 92, + label = "CH3 + O2 <=> CH3O + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.38e+13, 'cm^3/(mol*s)'), n=0, Ea=(30521, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 93, + label = "CH3 + O2 <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.87e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (13840.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 94, + label = "CH3 + O2 <=> CH3O2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.01e+08, 'cm^3/(mol*s)'), n=1.63, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.82e+31, 'cm^6/(mol^2*s)'), + n = -4.89, + Ea = (3432.12, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.045, + T3 = (880.1, 'K'), + T1 = (2.5e+09, 'K'), + T2 = (1.786e+09, 'K'), + efficiencies = {}, + ), +) + +entry( + index = 95, + label = "CH3O2 + CH3 <=> CH3O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(-1199.81, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 96, + label = "CH3O2 + CH3O2 => CH3O + CH3O + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+16, 'cm^3/(mol*s)'), + n = -1.61, + Ea = (1859.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 97, + label = "CH3O2 + HO2 => CH3O + OH + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.47e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1570.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 98, + label = "CH3O2 + CH2O => CH3O + OH + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.99e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (11670.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 99, + label = "CH3 + HO2 <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 100, + label = "CH3 + HO2 <=> CH4 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.61e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 101, + label = "CH3 + H2O2 <=> CH4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (24500, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (5179.25, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 102, + label = "CH3 + C <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 103, + label = "CH3 + CH <=> C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 104, + label = "CH3 + HCO <=> CH4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.65e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 105, + label = "CH3 + CH2O <=> CH4 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3320, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (5860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 106, + label = "CH3 + T-CH2 <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 107, + label = "CH3 + S-CH2 <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-571.22, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 108, + label = "CH3 + CH3 <=> C2H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.84e+12, 'cm^3/(mol*s)'), + n = 0.1, + Ea = (10599.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 109, + label = "CH3O + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.43e+12, 'cm^3/(mol*s)'), + n = 0.52, + Ea = (50.19, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (14079.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 110, + label = "CH3O + H <=> CH2OH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.15e+07, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (1924, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 111, + label = "CH3O + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 112, + label = "CH3O + H <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (-109.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 113, + label = "CH3O + H <=> S-CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.62e+14, 'cm^3/(mol*s)'), + n = -0.23, + Ea = (1070.75, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 114, + label = "CH3O + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 115, + label = "CH3O + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 116, + label = "CH3O + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.28e-13, 'cm^3/(mol*s)'), + n = 7.6, + Ea = (-3530.11, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 117, + label = "CH2OH + H <=> CH3OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.06e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (86.04, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.36e+31, 'cm^6/(mol^2*s)'), + n = -4.65, + Ea = (5081.26, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.6, + T3 = (100, 'K'), + T1 = (9000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 118, + label = "CH2OH + H <=> CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 119, + label = "CH2OH + H <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+11, 'cm^3/(mol*s)'), + n = 0.65, + Ea = (-284.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 120, + label = "CH2OH + H <=> S-CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.28e+13, 'cm^3/(mol*s)'), + n = -0.09, + Ea = (609.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 121, + label = "CH2OH + O <=> CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 122, + label = "CH2OH + OH <=> CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 123, + label = "CH2OH + O2 <=> CH2O + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(901.05, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 124, + label = "CH4 + H <=> CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.6e+08, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (10841.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 125, + label = "CH4 + O <=> CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.02e+09, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (8599.43, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 126, + label = "CH4 + OH <=> CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (3119.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 127, + label = "CH4 + CH <=> C2H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 128, + label = "CH4 + T-CH2 <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.46e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (8269.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 129, + label = "CH4 + S-CH2 <=> CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (-571.22, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 130, + label = "CH3OH + H <=> CH2OH + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.7e+07, 'cm^3/(mol*s)'), + n = 2.1, + Ea = (4870.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 131, + label = "CH3OH + H <=> CH3O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+06, 'cm^3/(mol*s)'), + n = 2.1, + Ea = (4870.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 132, + label = "CH3OH + O <=> CH2OH + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (388000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (3099.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 133, + label = "CH3OH + O <=> CH3O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.5, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 134, + label = "CH3OH + OH <=> CH2OH + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.44e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-841.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 135, + label = "CH3OH + OH <=> CH3O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1500.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 136, + label = "CH3OH + CH3 <=> CH2OH + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3e+07, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (9940.25, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 137, + label = "CH3OH + CH3 <=> CH3O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+07, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (9940.25, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 138, + label = "C2H + H <=> C2H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1e+17, 'cm^3/(mol*s)'), n=-1, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.6e+33, 'cm^6/(mol^2*s)'), + n = -4.8, + Ea = (1900.1, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.6464, + T3 = (132, 'K'), + T1 = (1315, 'K'), + T2 = (5566, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 139, + label = "C2H + O <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 140, + label = "C2H + OH <=> H + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 141, + label = "C2H + O2 <=> HCO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(-755.26, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 142, + label = "C2H + H2 <=> C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.31e+06, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (901.05, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 143, + label = "HCCO + H <=> S-CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 144, + label = "HCCO + O <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 145, + label = "HCCO + O2 <=> OH + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.2e+10, 'cm^3/(mol*s)'), n=0, Ea=(853.25, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 146, + label = "HCCO + CH <=> C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 147, + label = "HCCO + T-CH2 <=> C2H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 148, + label = "HCCO + HCCO <=> C2H2 + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 149, + label = "C2H2 + H <=> C2H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.71e+10, 'cm^3/(mol*s)'), + n = 1.27, + Ea = (2707.93, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.34e+31, 'cm^6/(mol^2*s)'), + n = -4.66, + Ea = (3781.07, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.2122, + T3 = (1, 'K'), + T1 = (-10212, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 150, + label = "C2H2 + O <=> HCCO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(1900.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 151, + label = "C2H2 + O <=> T-CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.25e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 152, + label = "C2H + OH <=> C2H2 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.81e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 153, + label = "C2H2 + OH <=> C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.63e+06, 'cm^3/(mol*s)'), + n = 2.14, + Ea = (17060.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 154, + label = "C2H2 + OH <=> HCCOH + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (12712.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 155, + label = "C2H2 + OH <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.53e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2105.64, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 156, + label = "C2H2 + OH <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2578.87, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 157, + label = "CH2CO + H <=> HCCO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(7999.52, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 158, + label = "CH2CO + H <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+09, 'cm^3/(mol*s)'), + n = 1.38, + Ea = (614.24, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 159, + label = "CH2CO + O <=> HCCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(7999.52, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 160, + label = "CH2CO + O <=> T-CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.75e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1350.38, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 161, + label = "CH2CO + OH <=> HCCO + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2000.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 162, + label = "HCCOH + H <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 163, + label = "C2H3 + H <=> C2H4", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (6.08e+12, 'cm^3/(mol*s)'), + n = 0.27, + Ea = (279.64, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.4e+30, 'cm^6/(mol^2*s)'), + n = -3.86, + Ea = (3319.79, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.782, + T3 = (207.5, 'K'), + T1 = (2663, 'K'), + T2 = (6095, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 164, + label = "C2H3 + H <=> C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 165, + label = "C2H3 + O <=> CH2CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.03e+13, 'cm^3/(mol*s)'), + n = 0.21, + Ea = (-427.82, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 166, + label = "C2H3 + OH <=> C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 167, + label = "C2H3 + O2 <=> C2H2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.34e+06, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 168, + label = "C2H3 + O2 <=> CH2CHO + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.03e+11, 'cm^3/(mol*s)'), + n = 0.29, + Ea = (11.95, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 169, + label = "C2H3 + O2 <=> HCO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.58e+16, 'cm^3/(mol*s)'), + n = -1.39, + Ea = (1015.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 170, + label = "CH2CHO <=> CH2CO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.32e+34, 's^-1'), n=-6.57, Ea=(49457.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 171, + label = "CH2CHO <=> CH3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.51e+34, 's^-1'), n=-6.87, Ea=(47194.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 172, + label = "CH2CHO + O <=> CH2O + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 173, + label = "CH2CHO + O2 => OH + CO + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.81e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 174, + label = "CH2CHO + O2 => OH + HCO + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.35e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 175, + label = "CH2CHO + H <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 176, + label = "CH2CHO + H <=> CH2CO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 177, + label = "CH2CHO + OH <=> H2O + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 178, + label = "CH2CHO + OH <=> HCO + CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 179, + label = "CH3 + HCO <=> CH3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 180, + label = "CH3CHO + O <=> CH2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.92e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 181, + label = "CH3CHO + H <=> CH2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.05e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 182, + label = "CH3CHO + H => CH3 + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.05e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 183, + label = "CH3CHO + O => CH3 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.92e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 184, + label = "CH3CHO + O2 => CH3 + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (39149.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 185, + label = "CH3CHO + OH => CH3 + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.34e+10, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (-1113.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 186, + label = "CH3CHO + HO2 => CH3 + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11924, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 187, + label = "CH3CHO + CH3 => CH3 + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.72e+06, 'cm^3/(mol*s)'), + n = 1.77, + Ea = (5920.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 188, + label = "C2H4 <=> H2C2 + H2", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(8e+12, 's^-1'), n=0.44, Ea=(88800.2, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (7e+50, 'cm^3/(mol*s)'), + n = -9.31, + Ea = (99899.6, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.735, + T3 = (180, 'K'), + T1 = (1035, 'K'), + T2 = (5417, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 189, + label = "C2H4 + H <=> C2H5", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.37e+09, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (1355.16, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.03e+39, 'cm^6/(mol^2*s)'), + n = -6.64, + Ea = (5769.6, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = -0.569, + T3 = (299, 'K'), + T1 = (-9147, 'K'), + T2 = (152.4, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 190, + label = "C2H4 + H <=> C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (127000, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (11649.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 191, + label = "C2H4 + O <=> CH2CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.66e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (1140.06, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 192, + label = "C2H4 + O <=> T-CH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (71500, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (929.73, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 193, + label = "C2H4 + O <=> CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.89e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (886.71, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 194, + label = "C2H4 + OH <=> C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.131, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 195, + label = "C2H4 + OH <=> C2H5O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.75e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 196, + label = "C2H4 + CH3 <=> C2H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(227000, 'cm^3/(mol*s)'), n=2, Ea=(9199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 197, + label = "C2H4 + CH3 <=> N-C3H7", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.55e+06, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (5700.29, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (3e+63, 'cm^6/(mol^2*s)'), + n = -14.6, + Ea = (18169.2, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.1894, + T3 = (277, 'K'), + T1 = (8748, 'K'), + T2 = (7891, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 198, + label = "C2H5 + H <=> C2H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (5.21e+17, 'cm^3/(mol*s)'), + n = -0.99, + Ea = (1579.83, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (1.99e+41, 'cm^6/(mol^2*s)'), + n = -7.08, + Ea = (6684.99, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.8422, + T3 = (125, 'K'), + T1 = (2219, 'K'), + T2 = (6882, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 199, + label = "C2H5 + H <=> C2H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 200, + label = "C2H5 + CH3 <=> C2H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (11800, 'cm^3/(mol*s)'), + n = 2.45, + Ea = (2920.65, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 201, + label = "C2H5 + O <=> C2H5O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 202, + label = "C2H5O <=> CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.32e+20, 's^-1'), n=-2.02, Ea=(20750.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 203, + label = "C2H5O <=> CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.45e+15, 's^-1'), n=-0.69, Ea=(22229.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 204, + label = "C2H5O + O2 <=> CH3CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.29e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (874.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 205, + label = "C2H5 + O2 <=> C2H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.92e+07, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (-2033.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 206, + label = "C3H8 <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.29e+37, 's^-1'), n=-5.84, Ea=(97387.7, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (5.64e+74, 'cm^3/(mol*s)'), + n = -15.74, + Ea = (98718.9, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.31, + T3 = (50, 'K'), + T1 = (3000, 'K'), + T2 = (9000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 207, + label = "C2H6 <=> CH3 + CH3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.88e+50, 's^-1'), n=-9.72, Ea=(107342, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (3.72e+65, 'cm^3/(mol*s)'), + n = -13.14, + Ea = (101580, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.39, + T3 = (100, 'K'), + T1 = (1900, 'K'), + T2 = (6000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 208, + label = "C2H6 + H <=> C2H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (5740.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 209, + label = "C2H6 + O <=> C2H5 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(31.7, 'cm^3/(mol*s)'), n=3.8, Ea=(3130.98, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 210, + label = "C2H6 + OH <=> C2H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+06, 'cm^3/(mol*s)'), + n = 2.22, + Ea = (740.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 211, + label = "C2H6 + S-CH2 <=> C2H5 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(-549.71, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 212, + label = "C2H6 + CH3 <=> C2H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.43e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22256.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 213, + label = "N-C3H7 + O <=> C2H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 214, + label = "N-C3H7 + H <=> C3H8", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(3.61e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (4.42e+61, 'cm^6/(mol^2*s)'), + n = -13.55, + Ea = (11357.5, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.315, + T3 = (369, 'K'), + T1 = (3285, 'K'), + T2 = (6667, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 215, + label = "N-C3H7 + OH <=> C3H6 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 216, + label = "N-C3H7 + CH3 <=> C3H6 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.31e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-769.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 217, + label = "C3H6 + H <=> N-C3H7", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (3.06e+14, 'cm^3/(mol*s)'), + n = -0.37, + Ea = (4032.03, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (6.26e+38, 'cm^6/(mol^2*s)'), + n = -6.66, + Ea = (7000.48, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 1, + T3 = (1000, 'K'), + T1 = (1310, 'K'), + T2 = (48097, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 218, + label = "N-C3H7 + O2 <=> C3H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+16, 'cm^3/(mol*s)'), + n = -1.63, + Ea = (3417.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 219, + label = "C3H8 + H <=> N-C3H7 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.058, 'cm^3/(mol*s)'), + n = 4.71, + Ea = (6211.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 220, + label = "C3H8 + O <=> N-C3H7 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.35, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (2545.41, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 221, + label = "C3H8 + OH <=> N-C3H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.36e+06, 'cm^3/(mol*s)'), + n = 2.01, + Ea = (365.68, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 222, + label = "C3H8 + CH3 <=> N-C3H7 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.903, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7153.44, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 223, + label = "C3H8 + HO2 <=> N-C3H7 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9640, 'cm^3/(mol*s)'), n=2.6, Ea=(13910.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 224, + label = "C2H2 <=> H2C2", + degeneracy = 1, + kinetics = ThirdBody( + arrheniusLow = Arrhenius( + A = (2.45e+15, 'cm^3/(mol*s)'), + n = -0.64, + Ea = (49698.8, 'cal/mol'), + T0 = (1, 'K'), + ), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 6, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 225, + label = "H2C2 + O2 <=> T-CH2 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.3e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 226, + label = "H2C2 + O2 <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 227, + label = "C2H2 + S-CH2 <=> C3H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 228, + label = "P-C3H4 + H <=> C2H2 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.46e+12, 'cm^3/(mol*s)'), + n = 0.44, + Ea = (5463.67, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 229, + label = "A-C3H4 + H <=> C2H2 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.95e+13, 'cm^3/(mol*s)'), + n = -0.02, + Ea = (11250, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 230, + label = "C2H2 + CH3 <=> S-C3H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.45e+43, 'cm^3/(mol*s)'), + n = -10.13, + Ea = (18522.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 231, + label = "C2H2 + C2H <=> N-C4H3", + degeneracy = 1, + kinetics = Arrhenius(A=(7.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 232, + label = "C2H2 + HCCO <=> C3H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(2999.52, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 233, + label = "C2H3 + H2O2 <=> C2H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.21e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-595.12, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 234, + label = "C2H3 + HCO <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 235, + label = "C2H3 + HCO <=> C2H3CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 236, + label = "C2H3 + CH3 <=> C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.03e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-764.82, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 237, + label = "C3H6 <=> C2H3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.04e+42, 's^-1'), n=-7.67, Ea=(111831, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 238, + label = "C2H3 + CH3 <=> A-C3H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+18, 'cm^3/(mol*s)'), + n = -1.25, + Ea = (7669.69, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 239, + label = "A-C3H5 + H <=> C3H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.93e+54, 'cm^3/(mol*s)'), + n = -11.76, + Ea = (23549.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 240, + label = "C2H + CH3 <=> C3H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 241, + label = "C2O + H <=> CH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 242, + label = "C2O + O <=> CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 243, + label = "C2O + OH <=> H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 244, + label = "C2O + O2 <=> O + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 245, + label = "HCCO + CH3 <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 246, + label = "HCCO + OH <=> C2O + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 247, + label = "HCCO + OH <=> HCO + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 248, + label = "CH2CO + OH <=> CH2OH + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 249, + label = "CH2CO + T-CH2 <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 250, + label = "CH2CO + T-CH2 <=> HCCO + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(3.6e+13, 'cm^3/(mol*s)'), n=0, Ea=(10999, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 251, + label = "CH2CO + CH3 <=> C2H5 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+10, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 252, + label = "CH2CO + CH3 <=> HCCO + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (12999.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 253, + label = "CH2CHO + CH3 <=> C2H5 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(4.9e+14, 'cm^3/(mol*s)'), n=-0.5, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 254, + label = "C2H4 + C2H <=> C4H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 255, + label = "C2H4 + O2 <=> C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (62100.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 256, + label = "C2H4 + O2 => CH3 + CO2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.9e+12, 'cm^3/(mol*s)'), + n = 0.42, + Ea = (75800.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 257, + label = "C2H5 + HCO <=> C2H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 258, + label = "C2H5 + HO2 <=> C2H6 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 259, + label = "C2H5 + HO2 <=> C2H4 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 260, + label = "C2H5 + HO2 <=> C2H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 261, + label = "C2H6 + HO2 <=> C2H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(261, 'cm^3/(mol*s)'), n=3.37, Ea=(15913, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 262, + label = "C3H2 + O <=> C3H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 263, + label = "C3H2 + OH <=> C2H2 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 264, + label = "C3H2 + O2 <=> HCCO + CO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.25e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (999.04, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 265, + label = "C3H2 + CH <=> C4H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 266, + label = "C3H2 + T-CH2 <=> N-C4H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 267, + label = "C3H2 + CH3 <=> C4H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 268, + label = "C3H2 + HCCO <=> N-C4H3 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 269, + label = "C2H + HCO <=> C3H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 270, + label = "C3H2O + H <=> C2H2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.46e+12, 'cm^3/(mol*s)'), + n = 0.44, + Ea = (5463.67, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 271, + label = "C3H2O + H => C2H + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.05e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 272, + label = "C3H2O + O => C2H + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.92e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 273, + label = "C3H2O + O2 => C2H + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.01e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (39149.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 274, + label = "C3H2O + OH => C2H + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.34e+10, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (-1113.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 275, + label = "C3H2O + HO2 => C2H + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.01e+12, 'cm^3/(mol*s)'), n=0, Ea=(11924, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 276, + label = "C3H2O + CH3 => C2H + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.72e+06, 'cm^3/(mol*s)'), + n = 1.77, + Ea = (5920.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 277, + label = "C3H2 + H <=> C3H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (1.02e+13, 'cm^3/(mol*s)'), + n = 0.27, + Ea = (279.64, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.8e+30, 'cm^6/(mol^2*s)'), + n = -3.86, + Ea = (3319.79, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.782, + T3 = (207.5, 'K'), + T1 = (2663, 'K'), + T2 = (6095, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 278, + label = "C3H3 + H <=> C3H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+10, 'cm^3/(mol*s)'), + n = 1.13, + Ea = (13929.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 279, + label = "C3H3 + H <=> P-C3H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.94e+29, 'cm^3/(mol*s)'), + n = -5.06, + Ea = (4861.38, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 280, + label = "C3H3 + H <=> A-C3H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.16e+29, 'cm^3/(mol*s)'), + n = -5, + Ea = (4710.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 281, + label = "C3H3 + OH <=> C2H3CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.53e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2105.64, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 282, + label = "C3H3 + OH <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2578.87, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 283, + label = "C3H3 + OH <=> C3H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (113000, 'cm^3/(mol*s)'), + n = 2.28, + Ea = (2466.54, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 284, + label = "C3H3 + OH <=> CH2O + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 285, + label = "C3H3 + O <=> C3H2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.38e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 286, + label = "C3H3 + O2 <=> CH2CO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (1500.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 287, + label = "C3H3 + HO2 <=> OH + CO + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(8e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 288, + label = "C3H3 + HO2 <=> A-C3H4 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 289, + label = "C3H3 + HO2 <=> P-C3H4 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 290, + label = "P-C3H4 + O2 <=> CH3 + HCO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(41928.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 291, + label = "C3H3 + HCO <=> A-C3H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 292, + label = "C3H3 + HCO <=> P-C3H4 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 293, + label = "C3H3 + CH <=> I-C4H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 294, + label = "C3H3 + T-CH2 <=> C4H4 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 295, + label = "A-C3H4 <=> P-C3H4", + degeneracy = 1, + kinetics = Arrhenius(A=(7.76e+39, 's^-1'), n=-7.8, Ea=(78446.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 296, + label = "A-C3H4 + H <=> P-C3H4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.47e+15, 'cm^3/(mol*s)'), + n = -0.33, + Ea = (6436.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 297, + label = "A-C3H4 + H <=> A-C3H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.01e+49, 'cm^3/(mol*s)'), + n = -10.77, + Ea = (19622.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 298, + label = "A-C3H4 + H <=> T-C3H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.7e+42, 'cm^3/(mol*s)'), + n = -12.46, + Ea = (16359.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 299, + label = "P-C3H4 + H <=> T-C3H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.83e+52, 'cm^3/(mol*s)'), + n = -12.36, + Ea = (16446, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 300, + label = "P-C3H4 + H <=> S-C3H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.53e+49, 'cm^3/(mol*s)'), + n = -11.97, + Ea = (14144.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 301, + label = "P-C3H4 + H <=> C3H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (85000, 'cm^3/(mol*s)'), + n = 2.7, + Ea = (5740.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 302, + label = "P-C3H4 + O <=> C3H3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.49e+07, 'cm^3/(mol*s)'), + n = 1.92, + Ea = (5690.73, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 303, + label = "P-C3H4 + OH <=> C3H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (805000, 'cm^3/(mol*s)'), + n = 2.22, + Ea = (740.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 304, + label = "P-C3H4 + CH3 <=> C3H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22256.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 305, + label = "P-C3H4 + HO2 <=> C3H3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(130, 'cm^3/(mol*s)'), n=3.37, Ea=(15913, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 306, + label = "A-C3H4 + H <=> C3H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.33e+06, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (12239.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 307, + label = "A-C3H4 + OH <=> C3H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.131, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 308, + label = "A-C3H4 + CH3 <=> C3H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(227000, 'cm^3/(mol*s)'), n=2, Ea=(9199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 309, + label = "A-C3H4 + HO2 <=> C3H3 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.76e+10, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (23370, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 310, + label = "A-C3H4 + O <=> CH2CO + T-CH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.63e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (179.25, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 311, + label = "P-C3H4 + O <=> HCCO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.05e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 312, + label = "P-C3H4 + O <=> C2H4 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.25e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 313, + label = "A-C3H4 + C2H <=> C2H2 + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 314, + label = "P-C3H4 + C2H <=> C2H2 + C3H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 315, + label = "P-C3H4 + OH <=> HCCOH + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.41e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (12712.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 316, + label = "P-C3H4 + OH <=> CH2CO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.53e+06, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (2105.64, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 317, + label = "P-C3H4 + OH <=> C2H5 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+09, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (2578.87, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 318, + label = "C2H3CHO + H => C2H3 + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.09e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 319, + label = "C2H3CHO + O => C2H3 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.84e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 320, + label = "C2H3CHO + OH => C2H3 + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.89e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (-1572.66, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 321, + label = "C2H3CHO + HO2 => C2H3 + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10203.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 322, + label = "C2H3CHO + CH3 => C2H3 + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.49e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1630.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 323, + label = "A-C3H5 <=> T-C3H5", + degeneracy = 1, + kinetics = Arrhenius(A=(7.06e+56, 's^-1'), n=-14.08, Ea=(75867.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 324, + label = "A-C3H5 <=> S-C3H5", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+51, 's^-1'), n=-13.02, Ea=(73300.7, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 325, + label = "T-C3H5 <=> S-C3H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+48, 's^-1'), n=-12.71, Ea=(53900.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 326, + label = "A-C3H5 + H <=> A-C3H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(9560, 'cm^3/(mol*s)'), n=2.8, Ea=(3291.11, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 327, + label = "A-C3H5 + OH <=> A-C3H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(6.03e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 328, + label = "A-C3H5 + CH3 <=> A-C3H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.86e+11, 'cm^3/(mol*s)'), + n = -0.32, + Ea = (-131.45, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 329, + label = "A-C3H5 + C2H3 <=> A-C3H4 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 330, + label = "A-C3H5 + C2H5 <=> A-C3H4 + C2H6", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.64e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-131.45, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 331, + label = "A-C3H5 + A-C3H5 <=> A-C3H4 + C3H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 332, + label = "A-C3H5 + O2 <=> A-C3H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (20600, 'cm^3/(mol*s)'), + n = 2.19, + Ea = (17590.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 333, + label = "A-C3H5 + O2 <=> C2H3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (336000, 'cm^3/(mol*s)'), + n = 1.81, + Ea = (19189.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 334, + label = "A-C3H5 + O2 => C2H2 + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (9.71e+20, 'cm^3/(mol*s)'), + n = -2.7, + Ea = (24980.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 335, + label = "A-C3H5 + O2 <=> CH2CHO + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.08e+09, 'cm^3/(mol*s)'), + n = 0.37, + Ea = (16909.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 336, + label = "A-C3H5 + O <=> C3H5O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 337, + label = "A-C3H5 + OH <=> C2H3CHO + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+32, 'cm^3/(mol*s)'), + n = -5.16, + Ea = (30126.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 338, + label = "A-C3H5 + HCO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 339, + label = "A-C3H5 + HO2 <=> C3H6 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.66e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 340, + label = "A-C3H5 + HO2 <=> C3H5O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.06e+16, 'cm^3/(mol*s)'), + n = -0.94, + Ea = (2523.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 341, + label = "A-C3H5 + CH3O2 <=> C3H5O + CH3O", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 342, + label = "T-C3H5 + H <=> P-C3H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.34e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 343, + label = "T-C3H5 + O <=> CH3 + CH2CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 344, + label = "T-C3H5 + OH => CH3 + CH2CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 345, + label = "T-C3H5 + HO2 <=> CH3 + CH2CO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 346, + label = "T-C3H5 + HCO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 347, + label = "T-C3H5 + CH3 <=> P-C3H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 348, + label = "S-C3H5 + H <=> P-C3H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3.34e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 349, + label = "S-C3H5 + O <=> C2H4 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 350, + label = "S-C3H5 + OH => C2H4 + HCO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 351, + label = "S-C3H5 + HO2 <=> C2H4 + HCO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 352, + label = "S-C3H5 + HCO <=> C3H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(9e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 353, + label = "S-C3H5 + CH3 <=> P-C3H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 354, + label = "T-C3H5 + O2 <=> P-C3H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.34e+06, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 355, + label = "S-C3H5 + O2 <=> P-C3H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (670000, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 356, + label = "T-C3H5 + O2 => CH2CO + CH3 + O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.03e+11, 'cm^3/(mol*s)'), + n = 0.29, + Ea = (11.95, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 357, + label = "S-C3H5 + O2 => C2H3CHO + H + O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.03e+11, 'cm^3/(mol*s)'), + n = 0.29, + Ea = (11.95, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 358, + label = "T-C3H5 + O2 => CH3 + CO + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.58e+16, 'cm^3/(mol*s)'), + n = -1.39, + Ea = (1015.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 359, + label = "S-C3H5 + O2 <=> CH3CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.58e+16, 'cm^3/(mol*s)'), + n = -1.39, + Ea = (1015.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 360, + label = "T-C3H5 + O2 <=> A-C3H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.92e+07, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (-2033.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 361, + label = "C3H5O + O2 => C2H3CHO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(5999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 362, + label = "C3H5O <=> C2H3CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 's^-1'), n=0, Ea=(29099, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 363, + label = "C3H5O => C2H3 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.03e+12, 's^-1'), n=0.09, Ea=(23561.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 364, + label = "C3H6 + H <=> C2H4 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (8e+21, 'cm^3/(mol*s)'), + n = -2.39, + Ea = (11180.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 365, + label = "C3H6 + O <=> CH2CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (327.44, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 366, + label = "C3H6 + O <=> C2H5 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.5e+07, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (-972.75, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 367, + label = "C3H6 + H <=> A-C3H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (660000, 'cm^3/(mol*s)'), + n = 2.54, + Ea = (6756.69, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 368, + label = "C3H6 + O <=> A-C3H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (96500, 'cm^3/(mol*s)'), + n = 2.68, + Ea = (3716.54, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 369, + label = "C3H6 + OH <=> A-C3H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+08, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (537.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 370, + label = "C3H6 + HO2 <=> A-C3H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(9600, 'cm^3/(mol*s)'), n=2.6, Ea=(13910.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 371, + label = "C3H6 + CH3 <=> A-C3H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.452, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7153.44, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 372, + label = "C3H6 + H <=> T-C3H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (400000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (9789.67, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 373, + label = "C3H6 + O <=> T-C3H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6e+10, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (7629.06, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 374, + label = "C3H6 + OH <=> T-C3H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.1e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1450.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 375, + label = "C3H6 + CH3 <=> T-C3H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.84, 'cm^3/(mol*s)'), n=3.5, Ea=(11661.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 376, + label = "C3H6 + H <=> S-C3H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (665000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (12239.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 377, + label = "C3H6 + O <=> S-C3H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.21e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (8960.33, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 378, + label = "C3H6 + OH <=> S-C3H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0655, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 379, + label = "C3H6 + CH3 <=> S-C3H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(114000, 'cm^3/(mol*s)'), n=2, Ea=(9199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 380, + label = "C4H + O2 <=> C2H + CO + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(-755.26, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 381, + label = "C4H + H <=> C4H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 382, + label = "C4H2 + H <=> C4H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.2e+09, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (30107.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 383, + label = "C4H2 + H2 <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+14, 'cm^3/(mol*s)'), n=0, Ea=(53900.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 384, + label = "C4H2 + C4H2 => C8H2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.51e+14, 'cm^3/(mol*s)'), n=0, Ea=(55999, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 385, + label = "C4H2 + C4H2 <=> C8H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.51e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (42700.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 386, + label = "C4H2 + O2 <=> HCCO + HCCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.56e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (31099.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 387, + label = "C4H2 + O <=> C3H2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.06e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 388, + label = "C4H2 + H <=> I-C4H3", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (4.31e+10, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (1751.91, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (2.3e+45, 'cm^6/(mol^2*s)'), + n = -8.1, + Ea = (2507.17, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.0748, + T3 = (1, 'K'), + T1 = (-4216, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 389, + label = "C4H2 + H <=> N-C4H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.37e+39, 'cm^3/(mol*s)'), + n = -7.87, + Ea = (15442.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 390, + label = "C4H2 + OH <=> C4H + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.15e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (21747.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 391, + label = "C4H2 + OH <=> C3H3 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+12, 'cm^3/(mol*s)'), + n = -0.25, + Ea = (2375.72, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 392, + label = "N-C4H3 <=> I-C4H3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.1e+43, 's^-1'), n=-9.5, Ea=(52999.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 393, + label = "N-C4H3 + H <=> I-C4H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+20, 'cm^3/(mol*s)'), + n = -1.67, + Ea = (10800.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 394, + label = "N-C4H3 + H <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+47, 'cm^3/(mol*s)'), + n = -10.26, + Ea = (13068.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 395, + label = "I-C4H3 + H <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.4e+43, 'cm^3/(mol*s)'), + n = -9.01, + Ea = (12120, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 396, + label = "N-C4H3 + H <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+25, 'cm^3/(mol*s)'), + n = -3.34, + Ea = (10009.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 397, + label = "I-C4H3 + H <=> C2H2 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.8e+23, 'cm^3/(mol*s)'), + n = -2.55, + Ea = (10779.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 398, + label = "N-C4H3 + H <=> C4H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 399, + label = "I-C4H3 + H <=> C4H2 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 400, + label = "N-C4H3 + OH <=> C4H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 401, + label = "I-C4H3 + OH <=> C4H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 402, + label = "N-C4H3 + O2 <=> C4H2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (670000, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 403, + label = "I-C4H3 + O2 <=> C4H2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.34e+06, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 404, + label = "I-C4H3 + O <=> CH2CO + C2H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 405, + label = "I-C4H3 + O2 <=> HCCO + CH2CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (-1799.71, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 406, + label = "I-C4H3 + O2 <=> HCO + C2H2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (170000, 'cm^3/(mol*s)'), + n = 1.7, + Ea = (1500.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 407, + label = "C4H4 + H <=> N-C4H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (127000, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (11649.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 408, + label = "C4H4 + H <=> I-C4H3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (63500, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (11649.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 409, + label = "C4H4 + OH <=> N-C4H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0655, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 410, + label = "C4H4 + OH <=> I-C4H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0328, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 411, + label = "C4H4 + CH3 <=> N-C4H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(114000, 'cm^3/(mol*s)'), n=2, Ea=(9199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 412, + label = "C4H4 + CH3 <=> I-C4H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(56800, 'cm^3/(mol*s)'), n=2, Ea=(9199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 413, + label = "C4H4 + O <=> A-C3H4 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.25e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1900.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 414, + label = "C4H4 + O <=> C3H2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (35800, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (929.73, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 415, + label = "C4H4 + O <=> C3H3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.95e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (886.71, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 416, + label = "C4H2 + C2H <=> C6H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 417, + label = "C2H2 + C4H <=> C6H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 418, + label = "C6H2 + C2H <=> C8H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 419, + label = "C4H2 + C4H <=> C8H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 420, + label = "H2C2 + C2H4 <=> C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 421, + label = "H2C2 + C2H2 <=> C4H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 422, + label = "C2H3 + C2H2 <=> N-C4H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+12, 'cm^3/(mol*s)'), + n = 0.16, + Ea = (8312.62, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 423, + label = "C2H3 + C2H3 <=> C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(8.43e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 424, + label = "C2H3 + C2H3 <=> I-C4H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.2e+22, 'cm^3/(mol*s)'), + n = -2.44, + Ea = (13654.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 425, + label = "C2H3 + C2H3 <=> N-C4H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+20, 'cm^3/(mol*s)'), + n = -2.04, + Ea = (15363.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 426, + label = "C2H3 + C2H3 <=> C2H2 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 427, + label = "C3H3 + CH3 <=> C4H6", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(1.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (2.6e+57, 'cm^6/(mol^2*s)'), + n = -11.94, + Ea = (9772.94, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.175, + T3 = (1340.6, 'K'), + T1 = (60000, 'K'), + T2 = (9769.8, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 428, + label = "C3H6 + C2H3 <=> C4H6 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(7.23e+11, 'cm^3/(mol*s)'), n=0, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 429, + label = "C4H6 <=> I-C4H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.7e+36, 's^-1'), n=-6.27, Ea=(112354, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 430, + label = "C4H6 <=> N-C4H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.3e+44, 's^-1'), n=-8.62, Ea=(123609, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 431, + label = "C4H6 <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+15, 's^-1'), n=0, Ea=(94698.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 432, + label = "P-C3H4 + CH3 <=> C4H6 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.94e+07, 'cm^3/(mol*s)'), + n = 1.14, + Ea = (12380.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 433, + label = "A-C3H4 + CH3 <=> C4H6 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.83e+08, 'cm^3/(mol*s)'), + n = 1.06, + Ea = (11161.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 434, + label = "C4H6 + H <=> N-C4H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.33e+06, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (12239.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 435, + label = "C4H6 + H <=> I-C4H5 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (665000, 'cm^3/(mol*s)'), + n = 2.53, + Ea = (9239.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 436, + label = "N-C4H5 + OH <=> C4H6 + O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 437, + label = "C4H6 + O <=> I-C4H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.5e+06, 'cm^3/(mol*s)'), + n = 1.9, + Ea = (3740.44, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 438, + label = "C4H6 + OH <=> N-C4H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (3429.73, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 439, + label = "C4H6 + OH <=> I-C4H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+06, 'cm^3/(mol*s)'), n=2, Ea=(430.21, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 440, + label = "C4H6 + CH3 <=> N-C4H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+14, 'cm^3/(mol*s)'), n=0, Ea=(22834.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 441, + label = "C4H6 + CH3 <=> I-C4H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(19799.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 442, + label = "C4H6 + C2H3 <=> N-C4H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(22834.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 443, + label = "C4H6 + C2H3 <=> I-C4H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.5e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (19799.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 444, + label = "C4H6 + O => A-C3H5 + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.66e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (1140.06, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 445, + label = "C4H6 + O <=> P-C3H4 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (71500, 'cm^3/(mol*s)'), + n = 2.47, + Ea = (929.73, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 446, + label = "C4H6 + O <=> A-C3H5 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.89e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (886.71, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 447, + label = "C4H6 + OH <=> A-C3H5 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.75e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 448, + label = "C4H4 + H <=> N-C4H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.3e+51, 'cm^3/(mol*s)'), + n = -11.92, + Ea = (16501, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 449, + label = "C4H4 + H <=> I-C4H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.9e+51, 'cm^3/(mol*s)'), + n = -11.92, + Ea = (17700.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 450, + label = "N-C4H5 <=> I-C4H5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+67, 's^-1'), n=-16.89, Ea=(59106.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 451, + label = "N-C4H5 + H <=> I-C4H5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.1e+26, 'cm^3/(mol*s)'), + n = -3.35, + Ea = (17423.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 452, + label = "N-C4H5 + H <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 453, + label = "N-C4H5 + OH <=> C4H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 454, + label = "N-C4H5 + HCO <=> C4H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 455, + label = "N-C4H5 + H2O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.21e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-595.12, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 456, + label = "N-C4H5 + HO2 <=> C4H6 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 457, + label = "N-C4H5 + O <=> A-C3H5 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.03e+13, 'cm^3/(mol*s)'), + n = 0.21, + Ea = (-427.82, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 458, + label = "N-C4H5 + O2 <=> C4H4 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.34e+06, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 459, + label = "N-C4H5 + O2 => A-C3H5 + CO + O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.03e+11, 'cm^3/(mol*s)'), + n = 0.29, + Ea = (11.95, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 460, + label = "N-C4H5 + O2 <=> HCO + C2H3CHO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.58e+16, 'cm^3/(mol*s)'), + n = -1.39, + Ea = (1015.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 461, + label = "I-C4H5 + H <=> C4H4 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 462, + label = "I-C4H5 + H <=> C3H3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000.48, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 463, + label = "I-C4H5 + OH <=> C4H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 464, + label = "I-C4H5 + HCO <=> C4H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 465, + label = "I-C4H5 + HO2 <=> C4H6 + O2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 466, + label = "I-C4H5 + H2O2 <=> C4H6 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.21e+10, 'cm^3/(mol*s)'), + n = 0, + Ea = (-595.12, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 467, + label = "I-C4H5 + O2 <=> CH2CO + CH2CHO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.16e+10, 'cm^3/(mol*s)'), n=0, Ea=(2500, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 468, + label = "I-C4H5 + O <=> C3H3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 469, + label = "N-C4H5 + C2H3 <=> A1 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.84e-13, 'cm^3/(mol*s)'), + n = 7.07, + Ea = (-3611.38, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 470, + label = "N-C7H16 => C5H11 + C2H5", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.1e+77, 's^-1'), n=-17.62, Ea=(120399, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 471, + label = "N-C7H16 => P-C4H9 + N-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.42e+78, 's^-1'), n=-17.71, Ea=(120700, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 472, + label = "N-C7H16 + H => C7H15 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.75e+06, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (4361.85, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 473, + label = "N-C7H16 + O => C7H15 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (172000, 'cm^3/(mol*s)'), + n = 2.81, + Ea = (2260.99, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 474, + label = "N-C7H16 + OH => C7H15 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.4e+08, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (258.13, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 475, + label = "N-C7H16 + O2 => C7H15 + HO2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (2.89e+13, 'cm^3/(mol*s)'), + n = 0.2, + Ea = (50109.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 476, + label = "N-C7H16 + HO2 => C7H15 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.57e+12, 'cm^3/(mol*s)'), + n = 0.21, + Ea = (17633.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 477, + label = "C7H15 + H => N-C7H16", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.21e+81, 'cm^3/(mol*s)'), + n = -19.78, + Ea = (39022.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 478, + label = "C7H15 + HO2 => N-C7H16 + O2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (1.16e+08, 'cm^3/(mol*s)'), + n = 0.98, + Ea = (-1529.64, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 479, + label = "C7H15 => C5H11 + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.89e+12, 's^-1'), n=0.02, Ea=(27784.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 480, + label = "C7H15 => P-C4H9 + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7.73e+18, 's^-1'), n=-1.75, Ea=(31974.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 481, + label = "C7H15 => N-C3H7 + P-C4H8", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.53e+18, 's^-1'), n=-1.65, Ea=(31682.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 482, + label = "C7H15 => C2H5 + C5H10", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.49e+16, 's^-1'), n=-1.18, Ea=(29517.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 483, + label = "C7H15 => C7H14 + H", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(1.41e+15, 's^-1'), n=-0.53, Ea=(37409.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 484, + label = "C7H14 + H => C7H15", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (6.66e+11, 'cm^3/(mol*s)'), + n = 0.45, + Ea = (2014.82, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 485, + label = "C7H15 + HO2 => C7H15O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 486, + label = "C7H15 + CH3O2 => C7H15O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 487, + label = "C7H15O => C3H7CHO + N-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.18e+16, 's^-1'), n=-1.36, Ea=(18518.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 488, + label = "C7H15O => C2H5 + HCO + P-C4H9", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.23e+15, 's^-1'), n=-0.7, Ea=(18606.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 489, + label = "C7H15O => CH3CHO + C5H11", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.92e+19, 's^-1'), n=-2.03, Ea=(21003.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 490, + label = "C7H14 => C4H7 + N-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.19e+22, 's^-1'), n=-1.87, Ea=(73616.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 491, + label = "C7H14 => P-C4H9 + A-C3H5", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1080, 's^-1'), n=3.77, Ea=(66546.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 492, + label = "C7H14 + H <=> C7H13 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (3900.57, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 493, + label = "C7H14 + OH => C7H13 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(1230.88, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 494, + label = "C7H14 + OH => CH3CHO + C5H11", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (9.87e+22, 'cm^3/(mol*s)'), + n = -3.62, + Ea = (2903.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 495, + label = "C7H14 + OH => C2H5 + HCO + P-C4H9", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.07e+16, 'cm^3/(mol*s)'), + n = -1.65, + Ea = (-1823.61, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 496, + label = "C7H13 => A-C3H5 + P-C4H8", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+13, 's^-1'), n=0, Ea=(45000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 497, + label = "C7H13 => C4H7 + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+13, 's^-1'), n=0, Ea=(45000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 498, + label = "C5H11 => C2H4 + N-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7.46e+21, 's^-1'), n=-2.61, Ea=(32026.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 499, + label = "C5H11 => H + C5H10", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(8.46e+14, 's^-1'), n=-0.47, Ea=(37617.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 500, + label = "C5H10 + H => C5H11", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (7.1e+12, 'cm^3/(mol*s)'), + n = 0.12, + Ea = (1460.33, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 501, + label = "C5H11 => C3H6 + C2H5", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.15e-19, 's^-1'), n=8.84, Ea=(7105.64, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 502, + label = "C5H10 => C2H5 + A-C3H5", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(9.17e+20, 's^-1'), n=-1.63, Ea=(73989, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 503, + label = "C5H10 + H => C5H9 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.8e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (4000.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 504, + label = "C5H10 + O => C5H9 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (254000, 'cm^3/(mol*s)'), + n = 2.56, + Ea = (-1130.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 505, + label = "C5H10 + OH => C5H9 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.12e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 506, + label = "C5H9 => A-C3H5 + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.5e+13, 's^-1'), n=0, Ea=(45000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 507, + label = "C5H9 => C4H6 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.34e+15, 's^-1'), n=-0.52, Ea=(38319.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 508, + label = "P-C4H9 => P-C4H8 + H", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(8.61e+17, 's^-1'), n=-1.4, Ea=(38910.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 509, + label = "P-C4H8 + H => P-C4H9", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (7.68e+12, 'cm^3/(mol*s)'), + n = 0.11, + Ea = (1479.45, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 510, + label = "P-C4H9 => C2H5 + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8.39e+14, 's^-1'), n=-0.64, Ea=(26904.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 511, + label = "P-C4H9 => C3H6 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+31, 's^-1'), n=-5.43, Ea=(42507.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 512, + label = "P-C4H8 => A-C3H5 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+15, 's^-1'), n=0, Ea=(70999, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 513, + label = "P-C4H8 + H => C4H7 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(3900.57, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 514, + label = "P-C4H8 + OH => C4H7 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.25e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (2217.97, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 515, + label = "P-C4H8 + O2 => C4H7 + HO2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (2.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (33200.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 516, + label = "P-C4H8 + HO2 => C4H7 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.4e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (14899.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 517, + label = "P-C4H8 + CH3 => C4H7 + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(7299.24, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 518, + label = "C4H7 + H => P-C4H8", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 519, + label = "C4H7 + HO2 => P-C4H8 + O2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(3e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 520, + label = "P-C4H8 + O => CH3CHO + C2H4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(850.86, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 521, + label = "P-C4H8 + O => C2H5 + CH3 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(850.86, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 522, + label = "P-C4H8 + O => C3H6 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (723000, 'cm^3/(mol*s)'), + n = 2.34, + Ea = (-1049.24, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 523, + label = "P-C4H8 + O => C2H5 + HCO + T-CH2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.3e+13, 'cm^3/(mol*s)'), n=0, Ea=(850.86, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 524, + label = "P-C4H8 + OH => N-C3H7 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 525, + label = "P-C4H8 + OH => C2H6 + CH3 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 526, + label = "P-C4H8 + OH => C2H5 + CH3 + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 527, + label = "P-C4H8 + OH => C2H5 + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 528, + label = "C3H7CHO + H => N-C3H7 + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(4199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 529, + label = "C3H7CHO + OH => N-C3H7 + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.69e+10, 'cm^3/(mol*s)'), + n = 0.76, + Ea = (-339.39, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 530, + label = "C3H7CHO + O2 => N-C3H7 + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2e+13, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (42201.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 531, + label = "C3H7CHO + CH3 => N-C3H7 + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.7e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (8439.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 532, + label = "C3H7CHO + HO2 => N-C3H7 + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.8e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (13599.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 533, + label = "C4H7 <=> C4H6 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.01e+31, 's^-1'), n=-5.9, Ea=(38788.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 534, + label = "C2H4 + C2H3 <=> C4H7", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+06, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (3059.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 535, + label = "C4H7 + H => C4H6 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.16e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 536, + label = "C4H7 + O2 => C4H6 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+09, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 537, + label = "C4H7 + CH3 => C4H6 + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(8e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 538, + label = "C4H7 + C2H5 => C4H6 + C2H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.98e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 539, + label = "C4H7 + A-C3H5 => C4H6 + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.31e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 540, + label = "C4H7 + HO2 => C4H7O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 541, + label = "C4H7 + CH3O2 => C4H7O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 542, + label = "C4H7O => CH3CHO + C2H3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7.94e+14, 's^-1'), n=0, Ea=(19001, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 543, + label = "C4H7O => C2H3CHO + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7.94e+14, 's^-1'), n=0, Ea=(19001, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 544, + label = "N-C3H7 + HO2 => N-C3H7O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 545, + label = "N-C3H7 + CH3O2 => N-C3H7O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 546, + label = "N-C3H7O => C2H5 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.39e+16, 's^-1'), n=-0.87, Ea=(19770.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 547, + label = "N-C3H7O => C2H5 + HCO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.51e+14, 's^-1'), n=0, Ea=(23401, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 548, + label = "C4H6 + O => C2H4 + CH2CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 549, + label = "C4H6 + OH => C2H5 + CH2CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 550, + label = "C4H6 + OH => C2H3 + CH3CHO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 551, + label = "I-C8H18 => Y-C7H15 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.02e+49, 's^-1'), n=-9.38, Ea=(96582.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 552, + label = "I-C8H18 => I-C4H8 + I-C3H7 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5.75e+49, 's^-1'), n=-9.66, Ea=(98040.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 553, + label = "I-C8H18 => T-C4H9 + T-C4H9", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.94e+57, 's^-1'), n=-11.84, Ea=(98979.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 554, + label = "I-C8H18 + H => C-C8H17 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(51.5, 'cm^3/(mol*s)'), n=3.92, Ea=(2428.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 555, + label = "I-C8H18 + O => C-C8H17 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (12500, 'cm^3/(mol*s)'), + n = 3.07, + Ea = (1391.01, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 556, + label = "I-C8H18 + OH => C-C8H17 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.03e+07, 'cm^3/(mol*s)'), + n = 1.99, + Ea = (-284.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 557, + label = "I-C8H18 + O2 => C-C8H17 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.03e+11, 'cm^3/(mol*s)'), + n = 0.84, + Ea = (46914.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 558, + label = "I-C8H18 + CH3 => C-C8H17 + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.14e-18, 'cm^3/(mol*s)'), + n = 9.25, + Ea = (-2124.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 559, + label = "I-C8H18 + HO2 => C-C8H17 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (9.85e+10, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (16943.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 560, + label = "I-C8H18 + CH3O2 => C-C8H17 + CH3O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.93e+10, 'cm^3/(mol*s)'), + n = 0.73, + Ea = (16943.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 561, + label = "C-C8H17 => I-C4H8 + T-C4H9", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4.28e+22, 's^-1'), n=-2.81, Ea=(30521, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 562, + label = "C-C8H17 => Y-C7H14 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.55e+39, 's^-1'), n=-7.47, Ea=(45286.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 563, + label = "C-C8H17 => I-C4H8 + CH3 + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4.22e+24, 's^-1'), n=-3.34, Ea=(37920.7, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 564, + label = "C-C8H17 + HO2 => D-C8H17O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 565, + label = "C-C8H17 + CH3O2 => D-C8H17O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 566, + label = "D-C8H17O => I-C4H8 + CH3 + CH3COCH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.33e+23, 's^-1'), n=-2.98, Ea=(15401.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 567, + label = "D-C8H17O => T-C4H9 + I-C3H7 + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7.95e+33, 's^-1'), n=-6, Ea=(23319.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 568, + label = "D-C8H17O => Y-C7H15 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.69e+20, 's^-1'), n=-2.08, Ea=(15055, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 569, + label = "Y-C7H14 + H => Y-C7H15", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (7.92e+16, 'cm^3/(mol*s)'), + n = -1.01, + Ea = (3819.31, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 570, + label = "Y-C7H15 => Y-C7H14 + H", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(1.83e+17, 's^-1'), n=-0.9, Ea=(39605.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 571, + label = "Y-C7H15 => I-C4H8 + I-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.94e+18, 's^-1'), n=-1.49, Ea=(32688.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 572, + label = "Y-C7H15 => T-C4H9 + C3H6", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.12e-44, 's^-1'), n=15.73, Ea=(-15676.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 573, + label = "Y-C7H14 => I-C4H7 + I-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.53e+59, 's^-1'), n=-12.99, Ea=(94333.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 574, + label = "Y-C7H14 => T-C4H9 + A-C3H5", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.09e+65, 's^-1'), n=-14.94, Ea=(91902.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 575, + label = "Y-C7H14 + H => X-C7H13 + H2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (2.38e-13, 'cm^3/(mol*s)'), + n = 7.67, + Ea = (-11388.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 576, + label = "X-C7H13 + H2 => Y-C7H14 + H", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (3.93e+06, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (22057.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 577, + label = "Y-C7H14 + OH => X-C7H13 + H2O", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (7.76e-09, 'cm^3/(mol*s)'), + n = 6.18, + Ea = (-9878.11, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 578, + label = "X-C7H13 + H2O => Y-C7H14 + OH", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (192000, 'cm^3/(mol*s)'), + n = 2.76, + Ea = (38080.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 579, + label = "X-C7H13 + HO2 => I-C3H5CHO + I-C3H7 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 580, + label = "T-C4H9O => I-C3H7 + HCO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.78e+39, 's^-1'), n=-7.3, Ea=(37296.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 581, + label = "T-C4H9O => CH2O + I-C3H7", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7.25e+39, 's^-1'), n=-7.59, Ea=(33468, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 582, + label = "T-C4H9O => CH3COCH3 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.09e+13, 's^-1'), n=0.03, Ea=(14070.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 583, + label = "T-C4H9 => C3H6 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.34e+71, 's^-1'), n=-17.29, Ea=(62915.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 584, + label = "T-C4H9 => H + I-C4H8", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(7.84e+45, 's^-1'), n=-9.64, Ea=(54115.7, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 585, + label = "I-C4H8 + H => T-C4H9", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (2.14e+41, 'cm^3/(mol*s)'), + n = -8.43, + Ea = (14469.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 586, + label = "T-C4H9 + HO2 => T-C4H9O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 587, + label = "T-C4H9 + CH3O2 => T-C4H9O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 588, + label = "I-C4H8 => T-C3H5 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.92e+66, 's^-1'), n=-14.22, Ea=(128100, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 589, + label = "I-C4H8 <=> I-C4H7 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.07e+55, 's^-1'), n=-11.49, Ea=(114300, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 590, + label = "I-C4H8 + H => C3H6 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.68e+33, 'cm^3/(mol*s)'), + n = -5.72, + Ea = (20000, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 591, + label = "I-C4H8 + H <=> I-C4H7 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (340000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (2492.83, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 592, + label = "I-C4H8 + O => I-C4H7 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.21e+11, 'cm^3/(mol*s)'), + n = 0.7, + Ea = (7633.84, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 593, + label = "I-C4H8 + OH => I-C4H7 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.2e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-298.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 594, + label = "I-C4H8 + CH3 => I-C4H7 + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4.42, 'cm^3/(mol*s)'), n=3.5, Ea=(5674, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 595, + label = "I-C4H8 + HO2 => I-C4H7 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (19300, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 596, + label = "I-C4H8 + CH3O2 => I-C4H7 + CH3O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (19300, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (13910.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 597, + label = "I-C4H8 + O => I-C3H7 + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.58e+07, 'cm^3/(mol*s)'), + n = 1.76, + Ea = (-1216.54, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 598, + label = "I-C4H8 + O => CH2CO + CH3 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.33e+07, 'cm^3/(mol*s)'), + n = 1.76, + Ea = (76.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 599, + label = "I-C4H7O => T-C3H5 + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.01e+18, 's^-1'), n=-1.45, Ea=(30841.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 600, + label = "I-C4H7O => I-C3H5CHO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(5e+13, 's^-1'), n=0, Ea=(29099, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 601, + label = "I-C4H7O + O2 => I-C3H5CHO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+10, 'cm^3/(mol*s)'), n=0, Ea=(1649.14, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 602, + label = "I-C4H7 => A-C3H4 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.23e+47, 's^-1'), n=-9.74, Ea=(74259.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 603, + label = "I-C4H7 + HO2 => I-C4H7O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 604, + label = "I-C4H7 + O => I-C4H7O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.03e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 605, + label = "I-C4H7 + O2 => I-C3H5CHO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.47e+13, 'cm^3/(mol*s)'), + n = -0.45, + Ea = (23021, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 606, + label = "I-C4H7 + O2 => CH2CO + CH2O + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.14e+15, 'cm^3/(mol*s)'), + n = -1.21, + Ea = (21049.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 607, + label = "I-C4H7 + O2 => A-C3H4 + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.29e+29, 'cm^3/(mol*s)'), + n = -5.71, + Ea = (21450.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 608, + label = "I-C4H7 + CH3O2 => I-C4H7O + CH3O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 609, + label = "I-C3H5CHO + H => T-C3H5 + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.6e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (2600.38, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 610, + label = "I-C3H5CHO + O => T-C3H5 + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.18e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1388.62, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 611, + label = "I-C3H5CHO + OH => T-C3H5 + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.69e+10, 'cm^3/(mol*s)'), + n = 0.76, + Ea = (-339.39, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 612, + label = "I-C3H5CHO + HO2 => T-C3H5 + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 'cm^3/(mol*s)'), n=0, Ea=(11919.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 613, + label = "I-C3H5CHO + CH3 => T-C3H5 + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.98e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (8699.81, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 614, + label = "I-C3H7 => C2H4 + CH3", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(9.77e-09, 's^-1'), n=5.36, Ea=(17029.2, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 615, + label = "I-C3H7 => C3H6 + H", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(9.88e+18, 's^-1'), n=-1.59, Ea=(40348.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 616, + label = "C3H6 + H => I-C3H7", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (1.73e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (1797.32, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 617, + label = "C2H4 + CH3 => I-C3H7", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (4.1e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (7203.63, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 618, + label = "I-C3H7 + O2 => C3H6 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (7.65e+11, 'cm^3/(mol*s)'), + n = -0.06, + Ea = (5145.79, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 619, + label = "CH3COCH3 + H => CH2CO + CH3 + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.63e+07, 'cm^3/(mol*s)'), + n = 2, + Ea = (7700.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 620, + label = "CH3COCH3 + O => CH2CO + CH3 + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.13e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (7848.95, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 621, + label = "CH3COCH3 + OH => CH2CO + CH3 + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.05e+10, 'cm^3/(mol*s)'), + n = 0.97, + Ea = (1587, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 622, + label = "CH3COCH3 + HO2 => CH2CO + CH3 + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.7e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (20461.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 623, + label = "C5H4CH2 + H <=> A1 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.5e+12, 'cm^3/(mol*s)'), + n = 0.5, + Ea = (2000.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 624, + label = "N-C4H5 + C2H2 <=> C5H4CH2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.62e+15, 'cm^3/(mol*s)'), + n = -0.89, + Ea = (9141.97, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 625, + label = "I-C4H5 + C2H2 <=> C5H4CH2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.8e+24, 'cm^3/(mol*s)'), + n = -3.45, + Ea = (20337, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 626, + label = "C5H4CH2 <=> A1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.45e+45, 's^-1'), n=-8.9, Ea=(97002.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 627, + label = "C5H4CH2 <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.24e+68, 's^-1'), n=-14.65, Ea=(142576, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 628, + label = "N-C4H3 + C2H2 <=> A1-", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.6e+70, 'cm^3/(mol*s)'), + n = -17.77, + Ea = (31300.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 629, + label = "N-C4H5 + C2H2 <=> A1 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.38e+16, 'cm^3/(mol*s)'), + n = -1, + Ea = (8900.57, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 630, + label = "I-C4H5 + C2H2 <=> A1 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.67e+23, 'cm^3/(mol*s)'), + n = -3.3, + Ea = (24959.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 631, + label = "A-C3H5 + C3H3 => C5H4CH2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.16e+39, 'cm^3/(mol*s)'), + n = -7.74, + Ea = (23852.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 632, + label = "C3H3 + C3H3 <=> C5H4CH2", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.25e+46, 'cm^3/(mol*s)'), + n = -10.1, + Ea = (16959.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 633, + label = "C3H3 + C3H3 <=> A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.07e+45, 'cm^3/(mol*s)'), + n = -9.57, + Ea = (17014.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 634, + label = "C3H3 + C3H3 <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.77e+37, 'cm^3/(mol*s)'), + n = -7, + Ea = (31505.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 635, + label = "A1- + C2H2 <=> A1C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.29e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (3162.05, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 636, + label = "A1- + C2H3 <=> A1C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 637, + label = "A1 + C2H3 <=> A1C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.87e+07, 'cm^3/(mol*s)'), + n = 1.47, + Ea = (5532.98, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 638, + label = "A1- + C2H4 <=> A1 + C2H3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00945, 'cm^3/(mol*s)'), + n = 4.47, + Ea = (4471.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 639, + label = "A1C2H <=> A1C2H* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+60, 's^-1'), n=-12.48, Ea=(148086, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 640, + label = "A1C2H + H <=> A1C2H* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.29e+08, 'cm^3/(mol*s)'), + n = 1.89, + Ea = (17578.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 641, + label = "A1C2H + OH <=> A1C2H* + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7800, 'cm^3/(mol*s)'), n=2.68, Ea=(733.75, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 642, + label = "A1C2H2 <=> A1C2H3*", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+10, 's^-1'), n=0.54, Ea=(27566.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 643, + label = "A1C2H2 <=> A1C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+10, 's^-1'), n=1.02, Ea=(38673.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 644, + label = "A1C2H2 + H <=> A1C2H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+11, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (10631, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 645, + label = "A1C2H2 + OH <=> A1C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 646, + label = "A1C2H3 <=> A1C2H3* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+60, 's^-1'), n=-12.48, Ea=(148086, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 647, + label = "A1C2H3 + H <=> A1C2H3* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.23e+06, 'cm^3/(mol*s)'), + n = 2.36, + Ea = (16916.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 648, + label = "A1C2H3 + OH <=> A1C2H3* + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(134, 'cm^3/(mol*s)'), n=3.33, Ea=(1455.54, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 649, + label = "A1C2H3 <=> A1C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.01e+14, 's^-1'), n=0.34, Ea=(111255, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 650, + label = "A1C2H3 + H <=> A1C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (63500, 'cm^3/(mol*s)'), + n = 2.75, + Ea = (11649.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 651, + label = "A1C2H3 + OH <=> A1C2H2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0655, 'cm^3/(mol*s)'), + n = 4.2, + Ea = (-860.42, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 652, + label = "A1C2H* + C2H2 <=> A2-", + degeneracy = 1, + kinetics = Arrhenius( + A = (13400, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (1283.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 653, + label = "A1C2H3* + C2H2 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3020, 'cm^3/(mol*s)'), + n = 2.55, + Ea = (3181.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 654, + label = "A1C2H2 + C2H2 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.8e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (4438.34, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 655, + label = "A1C2H + C2H3 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.6e+17, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (15757.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 656, + label = "A1C2H* + C2H4 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.62e+28, 'cm^3/(mol*s)'), + n = -4.24, + Ea = (23864.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 657, + label = "A1- + C4H4 <=> A2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (12600, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (1434.03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 658, + label = "A2 <=> A2- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 659, + label = "A2 + H <=> A2- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.65e+08, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (17096.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 660, + label = "A2 + OH <=> A2- + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(963, 'cm^3/(mol*s)'), n=3.02, Ea=(4373.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 661, + label = "A2 <=> A2* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 662, + label = "A2 + H <=> A2* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.65e+08, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (17096.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 663, + label = "A2 + OH <=> A2* + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(963, 'cm^3/(mol*s)'), n=3.02, Ea=(4373.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 664, + label = "A2- + C2H2 <=> A2C2H2A", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (1931.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 665, + label = "A2* + C2H2 <=> A2C2H2B", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.29e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (3162.05, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 666, + label = "A2- + C2H3 <=> A2C2H2A + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 667, + label = "A2* + C2H3 <=> A2C2H2B + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 668, + label = "A2 + C2H3 <=> A2C2H2A + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+17, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (15757.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 669, + label = "A2 + C2H3 <=> A2C2H2B + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.2e+17, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (15757.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 670, + label = "A2- + C2H4 <=> A2C2H2A + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.62e+28, 'cm^3/(mol*s)'), + n = -4.24, + Ea = (23864.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 671, + label = "A2* + C2H4 <=> A2C2H2B + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.62e+28, 'cm^3/(mol*s)'), + n = -4.24, + Ea = (23864.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 672, + label = "A2C2H2A <=> A2C2HA + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+10, 's^-1'), n=1.02, Ea=(38673.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 673, + label = "A2C2H2A + H <=> A2C2HA + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+11, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (10631, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 674, + label = "A2C2H2A + OH <=> A2C2HA + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 675, + label = "A2C2H2B <=> A2C2HB + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+10, 's^-1'), n=1.02, Ea=(38673.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 676, + label = "A2C2H2B + H <=> A2C2HB + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+11, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (10631, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 677, + label = "A2C2H2B + OH <=> A2C2HB + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 678, + label = "A2C2HA <=> A2C2HA* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.15e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 679, + label = "A2C2HA + H <=> A2C2HA* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+08, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (16821.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 680, + label = "A2C2HA + OH <=> A2C2HA* + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (67.2, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (1455.54, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 681, + label = "A2C2HB <=> A2C2HB* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.15e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 682, + label = "A2C2HB + H <=> A2C2HB* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+08, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (16821.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 683, + label = "A2C2HB + OH <=> A2C2HB* + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (67.2, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (1455.54, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 684, + label = "A2C2H2A <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.88e+11, 's^-1'), n=0.23, Ea=(17026.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 685, + label = "A2C2HA + H <=> A2R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.52e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (13360.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 686, + label = "A2R5 <=> A2R5- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 687, + label = "A2R5 + H <=> A2R5- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.65e+08, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (17096.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 688, + label = "A2R5 + OH <=> A2R5- + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(963, 'cm^3/(mol*s)'), n=3.02, Ea=(4373.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 689, + label = "A2R5- + C2H2 <=> A2R5C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.29e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (3162.05, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 690, + label = "A2R5- + C2H3 <=> A2R5C2H2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 691, + label = "A2R5 + C2H3 <=> A2R5C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.6e+17, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (15757.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 692, + label = "A2R5- + C2H4 <=> A2R5C2H2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.62e+28, 'cm^3/(mol*s)'), + n = -4.24, + Ea = (23864.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 693, + label = "A2R5C2H <=> A2R5C2H* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.15e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 694, + label = "A2R5C2H + H <=> A2R5C2H* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.32e+08, 'cm^3/(mol*s)'), + n = 1.88, + Ea = (16821.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 695, + label = "A2R5C2H + OH <=> A2R5C2H* + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (67.2, 'cm^3/(mol*s)'), + n = 3.33, + Ea = (1455.54, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 696, + label = "A2R5C2H2 <=> A2R5C2H + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.18e+10, 's^-1'), n=1.02, Ea=(38673.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 697, + label = "A2R5C2H2 + H <=> A2R5C2H + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.65e+11, 'cm^3/(mol*s)'), + n = 0.49, + Ea = (10631, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 698, + label = "A2R5C2H2 + OH <=> A2R5C2H + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 699, + label = "A1 + A1- <=> P2 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.55e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (2167.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 700, + label = "A1- + A1- <=> P2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.39e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (112.33, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 701, + label = "P2 <=> P2- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.6e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 702, + label = "P2 + H <=> P2- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.01e+08, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (16352.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 703, + label = "P2 + OH <=> P2- + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(269, 'cm^3/(mol*s)'), n=3.33, Ea=(1455.54, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 704, + label = "A2C2HA* + C2H2 <=> A3-", + degeneracy = 1, + kinetics = Arrhenius( + A = (13400, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (1283.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 705, + label = "A2C2HB* + C2H2 <=> A3-", + degeneracy = 1, + kinetics = Arrhenius( + A = (13400, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (1283.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 706, + label = "A2C2H2A + C2H2 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.8e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (4438.34, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 707, + label = "A2C2H2B + C2H2 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.8e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (4438.34, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 708, + label = "P2- + C2H2 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.29e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (3162.05, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 709, + label = "A2C2HA* + C2H3 <=> A3", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 710, + label = "A2C2HB* + C2H3 <=> A3", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 711, + label = "A2C2HA + C2H3 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (15757.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 712, + label = "A2C2HB + C2H3 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.8e+17, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (15757.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 713, + label = "A2C2HA* + C2H4 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.62e+28, 'cm^3/(mol*s)'), + n = -4.24, + Ea = (23864.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 714, + label = "A2C2HB* + C2H4 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.62e+28, 'cm^3/(mol*s)'), + n = -4.24, + Ea = (23864.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 715, + label = "A2- + C4H4 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (12600, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (1434.03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 716, + label = "A2* + C4H4 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (12600, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (1434.03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 717, + label = "A1C2H + A1- <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.18e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (2167.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 718, + label = "A1C2H* + A1 <=> A3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.39e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (2167.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 719, + label = "A1C2H* + A1- <=> A3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.39e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (112.33, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 720, + label = "A3 <=> A3- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 721, + label = "A3 + H <=> A3- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2e+08, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (16352.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 722, + label = "A3 + OH <=> A3- + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(134, 'cm^3/(mol*s)'), n=3.33, Ea=(1455.54, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 723, + label = "A3 <=> A3* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.3e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 724, + label = "A3 + H <=> A3* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.65e+08, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (17096.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 725, + label = "A3 + OH <=> A3* + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(963, 'cm^3/(mol*s)'), n=3.02, Ea=(4373.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 726, + label = "A3- <=> A2R5- + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+11, 's^-1'), n=1.08, Ea=(70399.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 727, + label = "A2R5C2H* + C2H2 <=> A3R5-", + degeneracy = 1, + kinetics = Arrhenius( + A = (13400, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (1283.46, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 728, + label = "A2R5C2H2 + C2H2 <=> A3R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.8e+07, 'cm^3/(mol*s)'), + n = 1.62, + Ea = (4438.34, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 729, + label = "A3* + C2H2 <=> A3R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (1931.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 730, + label = "A3* + C2H3 <=> A3R5 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 731, + label = "A2R5- + C4H4 <=> A3R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (12600, 'cm^3/(mol*s)'), + n = 2.61, + Ea = (1434.03, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 732, + label = "A3R5 <=> A3R5- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.15e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 733, + label = "A3R5 + H <=> A3R5- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.65e+08, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (17096.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 734, + label = "A3R5 + OH <=> A3R5- + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(963, 'cm^3/(mol*s)'), n=3.02, Ea=(4373.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 735, + label = "A3- + C2H2 <=> A4 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (1931.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 736, + label = "A4 <=> A4- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+60, 's^-1'), n=-12.48, Ea=(148076, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 737, + label = "A4 + H <=> A4- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e+08, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (17096.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 738, + label = "A4 + OH <=> A4- + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1930, 'cm^3/(mol*s)'), n=3.02, Ea=(4373.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 739, + label = "A4- + C2H2 <=> A4R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (1931.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 740, + label = "A3R5- + C2H2 <=> A4R5 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.28e+06, 'cm^3/(mol*s)'), + n = 2.05, + Ea = (1931.17, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 741, + label = "A2 + A1- => FLTN + H + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.37e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (2167.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 742, + label = "A2- + A1 => FLTN + H + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (9.55e+11, 'cm^3/(mol*s)'), + n = 0, + Ea = (2167.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 743, + label = "A2- + A1- => FLTN + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.39e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (112.33, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 744, + label = "C5H6 <=> C5H5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.73e+68, 's^-1'), n=-15.16, Ea=(116372, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 745, + label = "C5H6 + H <=> C5H5 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(2258.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 746, + label = "C5H6 + H <=> A-C3H5 + C2H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (12344.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 747, + label = "C5H6 + H => S-C3H5 + C2H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.3e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (12344.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 748, + label = "C5H6 + O <=> C5H5 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (47700, 'cm^3/(mol*s)'), + n = 2.71, + Ea = (1106.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 749, + label = "C5H6 + OH <=> C5H5 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.08e+06, 'cm^3/(mol*s)'), n=2, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 750, + label = "C5H6 + O2 <=> C5H5 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(37151.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 751, + label = "C5H6 + HO2 <=> C5H5 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (11000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (12899.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 752, + label = "C5H6 + CH3 <=> C5H5 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=4, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 753, + label = "C5H6 + C2H3 <=> C5H5 + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 754, + label = "C5H6 + N-C4H5 <=> C5H5 + C4H6", + degeneracy = 1, + kinetics = Arrhenius(A=(6e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 755, + label = "C5H6 + O <=> T-C5H5O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.66e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (1140.06, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 756, + label = "C5H6 + O => C2H4 + C2H2 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.89e+08, 'cm^3/(mol*s)'), + n = 1.36, + Ea = (886.71, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 757, + label = "C5H6 + OH => C4H6 + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.75e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 758, + label = "C5H6 + OH => C2H4 + C2H2 + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.75e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 759, + label = "C3H3 + C2H2 <=> C5H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.87e+55, 'cm^3/(mol*s)'), + n = -12.5, + Ea = (42065, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 760, + label = "C5H5 + C5H5 => A2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.39e+29, 'cm^3/(mol*s)'), + n = -4.03, + Ea = (35205.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 761, + label = "C5H5 + CH3 => C5H4CH2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.91e+31, 'cm^3/(mol*s)'), + n = -4.85, + Ea = (24772.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 762, + label = "C5H5 + O <=> C5H4O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 763, + label = "C5H5 + O2 <=> C5H4O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.34e+07, 'cm^3/(mol*s)'), + n = 1.3, + Ea = (17667.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 764, + label = "C5H5 + HO2 <=> S-C5H5O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 765, + label = "C5H5 + OH => S-C5H5O + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.02e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 766, + label = "S-C5H5O <=> C5H4O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 's^-1'), n=0, Ea=(30000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 767, + label = "T-C5H5O => N-C4H5 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+12, 's^-1'), n=0, Ea=(35999, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 768, + label = "S-C5H5O + H => C5H4O + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(6.67e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 769, + label = "S-C5H5O + O => C5H4O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.33e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 770, + label = "S-C5H5O + OH => C5H4O + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.67e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 771, + label = "S-C5H5O + O2 => C5H4O + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.43e-13, 'cm^3/(mol*s)'), + n = 7.6, + Ea = (-3530.11, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 772, + label = "T-C5H5O + H => C5H4O + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.33e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 773, + label = "T-C5H5O + O2 => C5H4O + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.28e+07, 'cm^3/(mol*s)'), + n = 1.02, + Ea = (-2033.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 774, + label = "C5H4O => C2H2 + C2H2 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.37e+44, 's^-1'), n=-8, Ea=(108676, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 775, + label = "C5H4O + H <=> T-C5H5O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.74e+09, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (1355.16, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 776, + label = "C5H4O + O <=> C4H4 + CO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(2000.48, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 777, + label = "C5H5 + C5H6 => C9H8 + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (0.786, 'cm^3/(mol*s)'), + n = 3.07, + Ea = (5728.97, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 778, + label = "A1- + C3H3 <=> C9H8", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 779, + label = "C9H8 <=> C9H7 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.73e+68, 's^-1'), n=-15.16, Ea=(116372, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 780, + label = "C9H8 + H <=> C9H7 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(2258.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 781, + label = "A1CH2 + C2H2 <=> C9H8 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (31600, 'cm^3/(mol*s)'), + n = 2.48, + Ea = (11061.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 782, + label = "C9H8 + O <=> C9H7 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (47700, 'cm^3/(mol*s)'), + n = 2.71, + Ea = (1106.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 783, + label = "C9H8 + OH <=> C9H7 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.08e+06, 'cm^3/(mol*s)'), n=2, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 784, + label = "C9H8 + O2 <=> C9H7 + HO2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(37151.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 785, + label = "C9H8 + HO2 <=> C9H7 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (11000, 'cm^3/(mol*s)'), + n = 2.6, + Ea = (12899.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 786, + label = "C9H8 + CH3 <=> C9H7 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(0.18, 'cm^3/(mol*s)'), n=4, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 787, + label = "C9H8 + O => C9H6O + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.83e+09, 'cm^3/(mol*s)'), + n = 0.88, + Ea = (1140.06, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 788, + label = "C9H8 + OH => O-C6H4 + C2H4 + HCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.88e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 789, + label = "C9H7 + C5H5 => A3 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.56e+29, 'cm^3/(mol*s)'), + n = -4.03, + Ea = (35205.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 790, + label = "C9H7 + CH3 => A2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.96e+31, 'cm^3/(mol*s)'), + n = -4.85, + Ea = (24772.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 791, + label = "C9H7 + O <=> C9H6O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.8e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 792, + label = "C9H7 + O2 <=> C9H6O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.74e+07, 'cm^3/(mol*s)'), + n = 1.3, + Ea = (17667.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 793, + label = "C9H7 + HO2 => C9H6O + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.24e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 794, + label = "C9H7 + OH => C9H6O + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(4.08e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 795, + label = "C9H7 + C3H3 => A2R5 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.32e+39, 'cm^3/(mol*s)'), + n = -7.74, + Ea = (23852.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 796, + label = "C9H6O => O-C6H4 + C2H2 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3.37e+44, 's^-1'), n=-8, Ea=(108676, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 797, + label = "C9H6O + H => A1C2H3* + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.37e+09, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (1355.16, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 798, + label = "A1CH3 + H <=> A1 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.31e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 799, + label = "A1CH3 <=> A1CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.56e+13, 's^-1'), n=0.68, Ea=(89206.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 800, + label = "A1CH3 <=> A1- + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.35e+22, 's^-1'), n=-1.73, Ea=(104209, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 801, + label = "A1CH2 + H <=> A1- + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.83e+67, 'cm^3/(mol*s)'), + n = -14.15, + Ea = (68329.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 802, + label = "A1CH2 <=> C5H5 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.2e+14, 's^-1'), n=0, Ea=(80676.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 803, + label = "A1CH3 + O2 <=> A1CH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.18e+07, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (46044.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 804, + label = "A1CH3 + H <=> A1CH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.47, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (3384.32, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 805, + label = "A1CH3 + OH <=> A1CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (177000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (-602.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 806, + label = "A1CH3 + OH <=> A1OH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(783, 'cm^3/(mol*s)'), n=2.88, Ea=(3221.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 807, + label = "A1CH3 + OH <=> HOA1CH3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (31.4, 'cm^3/(mol*s)'), + n = 3.37, + Ea = (4720.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 808, + label = "A1CH3 + O <=> A1CH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.18, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (2545.41, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 809, + label = "A1CH3 + O <=> HOA1CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.69e+12, 'cm^3/(mol*s)'), + n = 0.3, + Ea = (4402.49, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 810, + label = "A1CH3 + O <=> OA1CH3 + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.66e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (3974.67, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 811, + label = "A1CH3 + CH3 <=> A1CH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22256.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 812, + label = "A1CH3 + HO2 <=> A1CH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (93300, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14684.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 813, + label = "A1CH3 + A1- <=> A1CH2 + A1", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.94e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (11950.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 814, + label = "A1CH2 + O <=> A1CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.28e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 815, + label = "A1CH2 + OH <=> A1CH2OH", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 816, + label = "A1CH2 + HO2 <=> A1CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.19e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (-2249.04, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 817, + label = "A1CH2 + C3H3 => A2 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.32e+39, 'cm^3/(mol*s)'), + n = -7.74, + Ea = (23852.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 818, + label = "A1CH2 + O2 <=> A1CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.76e+15, 'cm^3/(mol*s)'), + n = -1.55, + Ea = (11321.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 819, + label = "A1CH2 + O2 <=> A1O + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.26e+37, 'cm^3/(mol*s)'), + n = -8.86, + Ea = (16582.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 820, + label = "A1CH2O + H <=> A1CH2OH", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius( + A = (2.43e+12, 'cm^3/(mol*s)'), + n = 0.52, + Ea = (50.19, 'cal/mol'), + T0 = (1, 'K'), + ), + arrheniusLow = Arrhenius( + A = (4.66e+41, 'cm^6/(mol^2*s)'), + n = -7.44, + Ea = (14079.8, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.7, + T3 = (100, 'K'), + T1 = (90000, 'K'), + T2 = (10000, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 821, + label = "A1CH2OH + H <=> A1CH2O + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.2e+06, 'cm^3/(mol*s)'), + n = 2.1, + Ea = (4870.94, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 822, + label = "A1CH2OH + O <=> A1CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(130000, 'cm^3/(mol*s)'), n=2.5, Ea=(5000, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 823, + label = "A1CH2OH + OH <=> A1CH2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.3e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (1500.96, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 824, + label = "A1CH2OH + CH3 <=> A1CH2O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1e+07, 'cm^3/(mol*s)'), + n = 1.5, + Ea = (9940.25, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 825, + label = "A1- + CH2O <=> A1 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(85500, 'cm^3/(mol*s)'), n=2.19, Ea=(38.24, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 826, + label = "A1CH2O <=> A1CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.26e+28, 's^-1'), n=-5.08, Ea=(22249, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 827, + label = "A1CH2O <=> A1- + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.21e+33, 's^-1'), n=-6.21, Ea=(36849.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 828, + label = "A1CH2O <=> A1 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.37e+32, 's^-1'), n=-6.1, Ea=(28809.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 829, + label = "A1CH2O + H <=> A1CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 830, + label = "A1CH2O + O <=> A1CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.67e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 831, + label = "A1CH2O + OH <=> A1CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.33e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 832, + label = "A1CH2O + O2 <=> A1CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.85e-13, 'cm^3/(mol*s)'), + n = 7.6, + Ea = (-3530.11, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 833, + label = "A1CHO => A1- + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.1e+16, 's^-1'), n=0, Ea=(81740, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 834, + label = "A1CHO + H => A1- + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.09e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 835, + label = "A1CHO + O => A1- + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.84e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 836, + label = "A1CHO + OH => A1- + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.89e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (-1572.66, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 837, + label = "A1CHO + O2 => A1- + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37555, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 838, + label = "A1CHO + HO2 => A1- + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10203.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 839, + label = "A1CHO + CH3 => A1- + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.49e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1630.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 840, + label = "HOA1CH3 <=> OA1CH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.01e+71, 's^-1'), n=-15.92, Ea=(124790, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 841, + label = "HOA1CH3 + H <=> OA1CH3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.15e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (12397.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 842, + label = "HOA1CH3 + O <=> OA1CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.81e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (7351.82, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 843, + label = "HOA1CH3 + OH <=> OA1CH3 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.95e+06, 'cm^3/(mol*s)'), + n = 2, + Ea = (-1312.14, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 844, + label = "OA1CH3 => C5H4CH2 + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.9e+10, 's^-1'), n=0, Ea=(36424.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 845, + label = "A1CH3 <=> A1CH3* + H", + degeneracy = 1, + kinetics = Arrhenius(A=(8.39e+60, 's^-1'), n=-12.48, Ea=(148086, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 846, + label = "A1CH3 + H <=> A1CH3* + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.91e+08, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (16352.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 847, + label = "A1CH3 + O <=> A1CH3* + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.6e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (14698.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 848, + label = "A1CH3 + OH <=> A1CH3* + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (13600, 'cm^3/(mol*s)'), + n = 2.69, + Ea = (619.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 849, + label = "A1CH3 + CH3 <=> A1CH3* + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0179, 'cm^3/(mol*s)'), + n = 4.46, + Ea = (13637.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 850, + label = "A1CH3* + O <=> OA1CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 851, + label = "A1CH3* + OH <=> OA1CH3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 852, + label = "A1CH3* + HO2 <=> OA1CH3 + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 853, + label = "A1CH3* + O2 <=> OA1CH3 + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 854, + label = "A1CH3* + O2 => C5H4CH2 + CO2 + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.55e+13, 'cm^3/(mol*s)'), + n = -0.44, + Ea = (-1649.14, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 855, + label = "A1C2H4 + H <=> A1C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.61e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (0, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nA1CH3*+O2 => P-C3H4+C2H3+2CO 2.550e+13 -0.440 -1649.14', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +A1CH3*+O2 => P-C3H4+C2H3+2CO 2.550e+13 -0.440 -1649.14 +""", +) + +entry( + index = 856, + label = "A1CH2 + CH3 <=> A1C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 857, + label = "A1- + C2H5 <=> A1C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 858, + label = "A1C2H5 + H <=> A1 + C2H5", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.31e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 859, + label = "A1C2H5 + OH <=> A1OH + C2H5", + degeneracy = 1, + kinetics = Arrhenius(A=(783, 'cm^3/(mol*s)'), n=2.88, Ea=(3221.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 860, + label = "A1C2H5 + H <=> A1C2H4 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.0483, 'cm^3/(mol*s)'), + n = 4.71, + Ea = (6211.76, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 861, + label = "A1C2H5 + O <=> A1C2H4 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.96, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (2545.41, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 862, + label = "A1C2H5 + OH <=> A1C2H4 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.47e+06, 'cm^3/(mol*s)'), + n = 2.01, + Ea = (365.68, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 863, + label = "A1C2H5 + HO2 <=> A1C2H4 + H2O2", + degeneracy = 1, + kinetics = Arrhenius(A=(8030, 'cm^3/(mol*s)'), n=2.6, Ea=(13910.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 864, + label = "A1C2H5 + CH3 <=> A1C2H4 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.753, 'cm^3/(mol*s)'), + n = 3.65, + Ea = (7153.44, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 865, + label = "A1C2H4 <=> A1- + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.72e+11, 's^-1'), n=0.78, Ea=(38704.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 866, + label = "A1C2H4 <=> A1C2H3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.79e+06, 's^-1'), n=2.08, Ea=(32105.6, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 867, + label = "A1C2H4 + H <=> A1C2H3 + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.67e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 868, + label = "A1C2H4 + OH <=> A1C2H3 + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.41e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 869, + label = "A1C2H4 + CH3 <=> A1C2H3 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.31e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (-769.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 870, + label = "A1C2H4 + O2 <=> A1C2H3 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.7e+16, 'cm^3/(mol*s)'), + n = -1.63, + Ea = (3417.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 871, + label = "A1C2H4 + O <=> A1CH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 872, + label = "A1C2H4 + O <=> A1CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.17e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 873, + label = "A1C2H4 + HO2 => A1CH2 + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(7e+12, 'cm^3/(mol*s)'), n=0, Ea=(-999.04, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 874, + label = "A1C2H4 + O2 => C8H9O2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius( + A = (4.82e+36, 'cm^3/(mol*s)'), + n = -8.23, + Ea = (5167.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 875, + label = "A1C2H4 + O2 => A1CH2 + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (38800, 'cm^3/(mol*s)'), + n = 1.84, + Ea = (-578.39, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 876, + label = "C8H9O2 => A1C2H4 + O2", + degeneracy = 1, + duplicate = True, + reversible = False, + kinetics = Arrhenius(A=(1.21e+45, 's^-1'), n=-10.15, Ea=(40815, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 877, + label = "C8H9O2 => A1C2H3 + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.45e+25, 's^-1'), n=-4.48, Ea=(32607.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 878, + label = "C8H9O2 => A1CH2 + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.23e+13, 's^-1'), n=-1.12, Ea=(27014.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 879, + label = "C8H9O2 => C8H8OOH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(0.0545, 's^-1'), n=3.57, Ea=(16097, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 880, + label = "C8H8OOH + O2 => OC8H7OOH + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1e+11, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 881, + label = "A1C2H3 => A1 + H2C2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.4e+14, 's^-1'), + n = 0, + Ea = (78131, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nOC8H7OOH => A1-+CH2O+CO+OH 6.300e+14 0.000 43044.93', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +OC8H7OOH => A1-+CH2O+CO+OH 6.300e+14 0.000 43044.93 +""", +) + +entry( + index = 882, + label = "A1C2H3 + O <=> A1CH2 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.1e+07, 'cm^3/(mol*s)'), + n = 1.66, + Ea = (657.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 883, + label = "A1C2H3 + CH3 <=> A1C2H2 + CH4", + degeneracy = 1, + kinetics = Arrhenius(A=(114000, 'cm^3/(mol*s)'), n=2, Ea=(9199.33, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 884, + label = "A1C2H3 + OH <=> A1CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 885, + label = "A1C2H3 + OH <=> A1CH2 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.88e+36, 'cm^3/(mol*s)'), + n = -7.8, + Ea = (7060.23, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 886, + label = "A1C2H3 + OH <=> C2H3 + A1OH", + degeneracy = 1, + kinetics = Arrhenius(A=(783, 'cm^3/(mol*s)'), n=2.88, Ea=(3221.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 887, + label = "A1C2H3 + O <=> A1C2H3* + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.33e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (14698.9, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 888, + label = "A1C2H2 + O <=> A1CH2 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.03e+13, 'cm^3/(mol*s)'), + n = 0.21, + Ea = (-427.82, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 889, + label = "A1C2H2 + O2 <=> A1C2H + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (670000, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (-384.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 890, + label = "A1C2H2 + O2 => A1CH2 + CO + O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.03e+11, 'cm^3/(mol*s)'), + n = 0.29, + Ea = (11.95, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 891, + label = "A1C2H2 + O2 <=> A1CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.58e+16, 'cm^3/(mol*s)'), + n = -1.39, + Ea = (1015.77, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 892, + label = "A1C2H + OH <=> A1 + HCCO", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 893, + label = "A1CH3CH3 <=> A1CH3CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.5e+18, 's^-1'), n=-0.6, Ea=(94787.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 894, + label = "A1CH3CH3 <=> A1CH3* + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.32e+29, 's^-1'), n=-3.58, Ea=(110165, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 895, + label = "A1CH3CH3 + H <=> A1CH3CH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (12.9, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (3384.32, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 896, + label = "A1CH3CH3 + O <=> A1CH3CH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.36, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (2545.41, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 897, + label = "A1CH3CH3 + OH <=> A1CH3CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (354000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (-602.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 898, + label = "A1CH3CH3 + O2 <=> A1CH3CH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.36e+07, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (46044.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 899, + label = "A1CH3CH3 + HO2 <=> A1CH3CH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (187000, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14684.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 900, + label = "A1CH3CH3 + CH3 <=> A1CH3CH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.44e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22256.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 901, + label = "A1CH3CH3 + H <=> A1CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.62e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 902, + label = "A1CH3CH3 + OH <=> HOA1CH3 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1570, 'cm^3/(mol*s)'), n=2.88, Ea=(3221.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 903, + label = "A1CH3CH2 => A1 + H + C2H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.2e+14, 's^-1'), + n = 0, + Ea = (80676.4, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nA1CH3CH3+O => A1CH3+CO+2H 1.820e+08 1.550 3090.34', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +A1CH3CH3+O => A1CH3+CO+2H 1.820e+08 1.550 3090.34 +""", +) + +entry( + index = 904, + label = "A1CH3CH2 + H <=> A1CH3* + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.83e+67, 'cm^3/(mol*s)'), + n = -14.15, + Ea = (68329.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 905, + label = "A1CH3CH2 + O <=> A1CH3CHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.37e+18, 'cm^3/(mol*s)'), + n = -1.34, + Ea = (1591.78, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 906, + label = "A1CH3CH2 + O <=> A1CH3* + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.99e+23, 'cm^3/(mol*s)'), + n = -2.47, + Ea = (16192.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 907, + label = "A1CH3CH2 + O <=> A1CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.97e+22, 'cm^3/(mol*s)'), + n = -2.36, + Ea = (8152.49, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 908, + label = "A1CH3CH2 + OH => A1CH3CHO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 909, + label = "A1CH3CH2 + O2 <=> A1CH3CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(138, 'cm^3/(mol*s)'), n=2.42, Ea=(7440.25, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 910, + label = "A1CH3CH2 + O2 <=> OA1CH3 + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (6570, 'cm^3/(mol*s)'), + n = 1.87, + Ea = (5002.39, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 911, + label = "A1CH3CH2 + HO2 => A1CH3CHO + H + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.28e+13, 'cm^3/(mol*s)'), + n = -0.31, + Ea = (-657.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 912, + label = "A1CH3CH2 + HO2 => A1CH3* + CH2O + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.13e+18, 'cm^3/(mol*s)'), + n = -1.44, + Ea = (13943.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 913, + label = "A1CH3CH2 + HO2 => A1CH3 + HCO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.03e+17, 'cm^3/(mol*s)'), + n = -1.33, + Ea = (5903.44, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 914, + label = "A1CH3CH2 + C3H3 => A2CH3 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.32e+39, 'cm^3/(mol*s)'), + n = -7.74, + Ea = (23852.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 915, + label = "A1CH3CHO <=> A1CHOCH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+18, 's^-1'), n=-0.6, Ea=(94787.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 916, + label = "A1CH3CHO => A1- + CO + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.16e+29, 's^-1'), n=-3.58, Ea=(110165, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 917, + label = "A1CH3CHO => A1CH3* + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.1e+16, 's^-1'), n=0, Ea=(81740, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 918, + label = "A1CH3CHO + H <=> A1CHOCH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.47, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (3384.32, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 919, + label = "A1CH3CHO + O <=> A1CHOCH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.18, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (2545.41, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 920, + label = "A1CH3CHO + OH <=> A1CHOCH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (177000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (-602.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 921, + label = "A1CH3CHO + O2 <=> A1CHOCH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.18e+07, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (46044.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 922, + label = "A1CH3CHO + HO2 <=> A1CHOCH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (93300, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14684.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 923, + label = "A1CH3CHO + CH3 <=> A1CHOCH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22256.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 924, + label = "A1CH3CHO + H => A1CH3* + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.09e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 925, + label = "A1CH3CHO + O => A1CH3* + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.84e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 926, + label = "A1CH3CHO + OH => A1CH3* + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.89e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (-1572.66, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 927, + label = "A1CH3CHO + O2 => A1CH3* + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37555, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 928, + label = "A1CH3CHO + HO2 => A1CH3* + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10203.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 929, + label = "A1CH3CHO + CH3 => A1CH3* + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.49e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1630.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 930, + label = "A1CH3CHO + H <=> A1CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.31e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 931, + label = "A1CH3CHO + H <=> A1CHO + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.31e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 932, + label = "A1CH3CHO + OH <=> HOA1CH3 + HCO", + degeneracy = 1, + kinetics = Arrhenius(A=(783, 'cm^3/(mol*s)'), n=2.88, Ea=(3221.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 933, + label = "A1CHOCH2 + O <=> A1CHOCHO + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.37e+18, 'cm^3/(mol*s)'), + n = -1.34, + Ea = (1591.78, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nA1CH3CHO+OH => A1O+H+CO+CH3 7.830e+02 2.880 3221.80', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +A1CH3CHO+OH => A1O+H+CO+CH3 7.830e+02 2.880 3221.80 +""", +) + +entry( + index = 934, + label = "A1CHOCH2 + O => A1- + CO + CH2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.99e+23, 'cm^3/(mol*s)'), + n = -2.47, + Ea = (16192.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 935, + label = "A1CHOCH2 + O <=> A1CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.97e+22, 'cm^3/(mol*s)'), + n = -2.36, + Ea = (8152.49, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 936, + label = "A1CHOCH2 + OH => A1CHOCHO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 937, + label = "A1CHOCH2 + O2 <=> A1CHOCHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(138, 'cm^3/(mol*s)'), n=2.42, Ea=(7643.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 938, + label = "A1CHOCH2 + HO2 => A1CHOCHO + OH + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.19e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (-2249.04, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 939, + label = "A1CHOCHO + H => A1CHO + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.18e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nA1CHOCHO => A1-+2CO+H 4.200e+16 0.000 81739.96', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +A1CHOCHO => A1-+2CO+H 4.200e+16 0.000 81739.96 +""", +) + +entry( + index = 940, + label = "A1CHOCHO + O => A1CHO + CO + O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.17e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 941, + label = "A1CHOCHO + OH => A1CHO + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.78e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (-1572.66, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 942, + label = "A1CHOCHO + O2 => A1CHO + CO + O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(240000, 'cm^3/(mol*s)'), n=2.5, Ea=(37555, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 943, + label = "A1CHOCHO + HO2 => A1CHO + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (81800, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10203.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 944, + label = "A1CHOCHO + CH3 => A1CHO + CO + CH3", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.98e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1630.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 945, + label = "A1CHOCHO + H <=> A1CHO + HCO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.62e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 946, + label = "A2CH3 + H <=> A2 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.31e+06, 'cm^3/(mol*s)'), + n = 2.17, + Ea = (4163.48, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nA1CHOCHO+OH => A1O+H+CO+HCO 1.570e+03 2.880 3221.80', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +A1CHOCHO+OH => A1O+H+CO+HCO 1.570e+03 2.880 3221.80 +""", +) + +entry( + index = 947, + label = "A2CH3 + OH <=> A2OH + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(783, 'cm^3/(mol*s)'), n=2.88, Ea=(3221.8, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 948, + label = "A2CH3 <=> A2CH2 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.25e+18, 's^-1'), n=-0.6, Ea=(94787.3, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 949, + label = "A2CH3 <=> A2- + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+34, 's^-1'), n=-5.02, Ea=(114252, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 950, + label = "A2CH2 + H <=> A2- + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.83e+67, 'cm^3/(mol*s)'), + n = -14.15, + Ea = (68329.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 951, + label = "A2CH2 <=> C9H7 + C2H2", + degeneracy = 1, + kinetics = Arrhenius(A=(8.2e+14, 's^-1'), n=0, Ea=(80676.4, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 952, + label = "A2CH3 + H <=> A2CH2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.47, 'cm^3/(mol*s)'), + n = 3.98, + Ea = (3384.32, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 953, + label = "A2CH3 + O <=> A2CH2 + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.18, 'cm^3/(mol*s)'), + n = 4.09, + Ea = (2545.41, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 954, + label = "A2CH3 + OH <=> A2CH2 + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (177000, 'cm^3/(mol*s)'), + n = 2.39, + Ea = (-602.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 955, + label = "A2CH3 + O2 <=> A2CH2 + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.18e+07, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (46044.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 956, + label = "A2CH3 + CH3 <=> A2CH2 + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.22e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (22256.2, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 957, + label = "A2CH3 + HO2 <=> A2CH2 + H2O2", + degeneracy = 1, + kinetics = Arrhenius( + A = (93300, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (14684.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 958, + label = "A2CH3 + O => C9H7 + CH3 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (1.47e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (4531.55, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nA2CH3+O => A2+CO+2H 1.100e+13 0.000 4531.55', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +A2CH3+O => A2+CO+2H 1.100e+13 0.000 4531.55 +""", +) + +entry( + index = 959, + label = "A2CH2 + O <=> A2CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(2.28e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 960, + label = "A2CH2 + OH => A2CH2O + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 961, + label = "A2CH2 + HO2 <=> A2CH2O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.19e+09, 'cm^3/(mol*s)'), + n = 1.03, + Ea = (-2249.04, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 962, + label = "A2CH2 + C3H3 => A3 + H + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.32e+39, 'cm^3/(mol*s)'), + n = -7.74, + Ea = (23852.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 963, + label = "A2CH2 + O2 <=> A2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.76e+15, 'cm^3/(mol*s)'), + n = -1.55, + Ea = (11321.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 964, + label = "A2CH2 + O2 <=> A2O + CH2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.08e+09, 'cm^3/(mol*s)'), + n = 0.37, + Ea = (16909.7, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 965, + label = "A2CH2O <=> A2CHO + H", + degeneracy = 1, + kinetics = Arrhenius(A=(5.26e+28, 's^-1'), n=-5.08, Ea=(22249, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 966, + label = "A2CH2O <=> A2- + CH2O", + degeneracy = 1, + kinetics = Arrhenius(A=(7.21e+33, 's^-1'), n=-6.21, Ea=(36849.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 967, + label = "A2CH2O + H <=> A2CHO + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.33e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 968, + label = "A2CH2O + O <=> A2CHO + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(6.67e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 969, + label = "A2CH2O + OH <=> A2CHO + H2O", + degeneracy = 1, + kinetics = Arrhenius(A=(3.33e+12, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 970, + label = "A2CH2O + O2 <=> A2CHO + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.85e-13, 'cm^3/(mol*s)'), + n = 7.6, + Ea = (-3530.11, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 971, + label = "A2CHO => A2- + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(2.1e+16, 's^-1'), n=0, Ea=(81740, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 972, + label = "A2CHO + H => A2- + CO + H2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (4.09e+09, 'cm^3/(mol*s)'), + n = 1.16, + Ea = (2404.4, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 973, + label = "A2CHO + O => A2- + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (5.84e+12, 'cm^3/(mol*s)'), + n = 0, + Ea = (1809.27, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 974, + label = "A2CHO + OH => A2- + CO + H2O", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (2.89e+08, 'cm^3/(mol*s)'), + n = 1.35, + Ea = (-1572.66, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 975, + label = "A2CHO + O2 => A2- + CO + HO2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(120000, 'cm^3/(mol*s)'), n=2.5, Ea=(37555, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 976, + label = "A2CHO + HO2 => A2- + CO + H2O2", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (40900, 'cm^3/(mol*s)'), + n = 2.5, + Ea = (10203.1, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 977, + label = "A2CHO + CH3 => A2- + CO + CH4", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (3.49e-08, 'cm^3/(mol*s)'), + n = 6.21, + Ea = (1630.02, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 978, + label = "A1 <=> A1- + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e+61, 's^-1'), n=-12.48, Ea=(148086, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 979, + label = "A1- <=> O-C6H4 + H", + degeneracy = 1, + kinetics = Troe( + arrheniusHigh = Arrhenius(A=(4.3e+12, 's^-1'), n=0.62, Ea=(77301.6, 'cal/mol'), T0=(1, 'K')), + arrheniusLow = Arrhenius( + A = (1e+84, 'cm^3/(mol*s)'), + n = -18.87, + Ea = (90100.4, 'cal/mol'), + T0 = (1, 'K'), + ), + alpha = 0.902, + T3 = (696, 'K'), + T1 = (358, 'K'), + T2 = (3856, 'K'), + efficiencies = {'C': 2, 'O=C=O': 3.6, 'CC': 3, 'O': 12, '[H][H]': 2, '[C-]#[O+]': 1.75, '[Ar]': 0.7}, + ), +) + +entry( + index = 980, + label = "C4H2 + C2H2 <=> O-C6H4", + degeneracy = 1, + kinetics = Arrhenius( + A = (5e+78, 'cm^3/(mol*s)'), + n = -19.31, + Ea = (67920.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 981, + label = "A1 + H <=> A1- + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.02e+08, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (16352.8, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 982, + label = "A1 + OH <=> A1- + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (23400, 'cm^3/(mol*s)'), + n = 2.68, + Ea = (733.75, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 983, + label = "A1 + OH <=> A1OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(132, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 984, + label = "A1 + O2 <=> A1- + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.34e+14, 'cm^3/(mol*s)'), + n = 0, + Ea = (64292.5, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 985, + label = "A1 + O <=> A1O + H", + degeneracy = 1, + kinetics = MultiArrhenius( + arrhenius = [ + Arrhenius( + A = (2.74e+08, 'cm^3/(mol*s)'), + n = 1.55, + Ea = (3090.34, 'cal/mol'), + T0 = (1, 'K'), + ), + Arrhenius( + A = (1.99e+07, 'cm^3/(mol*s)'), + n = 1.8, + Ea = (3974.67, 'cal/mol'), + T0 = (1, 'K'), + ), + ], + ), +) + +entry( + index = 986, + label = "A1 + O <=> A1OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.03e+12, 'cm^3/(mol*s)'), + n = 0.3, + Ea = (4402.49, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 987, + label = "A1 + O <=> C5H6 + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.8e+16, 'cm^3/(mol*s)'), + n = -0.77, + Ea = (15291.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 988, + label = "A1 + O <=> A1- + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+13, 'cm^3/(mol*s)'), n=0, Ea=(14698.9, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 989, + label = "A1- + O2 <=> A1O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 990, + label = "A1- + O2 <=> OC6H4O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(8981.84, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 991, + label = "A1- + O <=> A1O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 992, + label = "A1- + OH <=> A1O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 993, + label = "A1- + HO2 <=> A1O + OH", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 994, + label = "A1- + CH4 <=> A1 + CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00389, 'cm^3/(mol*s)'), + n = 4.57, + Ea = (5258.13, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 995, + label = "A1OH <=> C5H6 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(6.59e+15, 's^-1'), n=-0.61, Ea=(74118.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 996, + label = "A1OH <=> A1O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.01e+71, 's^-1'), n=-15.92, Ea=(124790, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 997, + label = "A1OH + H <=> A1O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(68.3, 'cm^3/(mol*s)'), n=3.4, Ea=(7232.31, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 998, + label = "A1OH + OH <=> A1O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (17.3, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (-1142.45, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 999, + label = "A1OH + CH3 <=> A1O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00037, 'cm^3/(mol*s)'), + n = 4.7, + Ea = (4827.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1000, + label = "A1OH + O2 <=> A1O + HO2", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.32e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (41400.6, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1001, + label = "A1O <=> CO + C5H5", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 's^-1'), n=0, Ea=(36424.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1002, + label = "A1O + O <=> OC6H4O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.34e+13, 'cm^3/(mol*s)'), + n = 0.03, + Ea = (-394.36, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1003, + label = "A1O + O2 <=> OC6H4O + OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.51e+07, 'cm^3/(mol*s)'), + n = 1.3, + Ea = (17667.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1004, + label = "OC6H4O <=> C5H4O + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(7.4e+11, 's^-1'), n=0, Ea=(59001, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1005, + label = "OC6H4O + H <=> T-C5H5O + CO", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.3e+09, 'cm^3/(mol*s)'), + n = 1.45, + Ea = (3867.11, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1006, + label = "A2 + O <=> A2O + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.83e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (4529.16, 'cal/mol'), + T0 = (1, 'K'), + comment = 'Commented out by Zach Buras because 4 products not compatible with RMG library\nOC6H4O+O => CH2CO+C2H2+2CO 3.000e+13 0.000 5000.00', + ), + longDesc = +u""" +Commented out by Zach Buras because 4 products not compatible with RMG library +OC6H4O+O => CH2CO+C2H2+2CO 3.000e+13 0.000 5000.00 +""", +) + +entry( + index = 1007, + label = "A2 + O <=> A2OH", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.83e+13, 'cm^3/(mol*s)'), + n = 0, + Ea = (4529.16, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1008, + label = "A2 + OH <=> A2OH + H", + degeneracy = 1, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1009, + label = "A2- + O2 <=> A2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1010, + label = "A2* + O2 <=> A2O + O", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1011, + label = "A2- + O2 => C9H6O + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(8981.84, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1012, + label = "A2* + O2 => C9H6O + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(8981.84, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1013, + label = "A2- + O <=> A2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1014, + label = "A2* + O <=> A2O", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1015, + label = "A2- + OH <=> A2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1016, + label = "A2* + OH <=> A2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3e+13, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1017, + label = "A2OH <=> C9H8 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(8.62e+15, 's^-1'), n=-0.61, Ea=(74118.1, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1018, + label = "A2OH <=> A2O + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.01e+71, 's^-1'), n=-15.92, Ea=(124790, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1019, + label = "A2OH + H <=> A2O + H2", + degeneracy = 1, + kinetics = Arrhenius(A=(68.3, 'cm^3/(mol*s)'), n=3.4, Ea=(7232.31, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1020, + label = "A2OH + OH <=> A2O + H2O", + degeneracy = 1, + kinetics = Arrhenius( + A = (17.3, 'cm^3/(mol*s)'), + n = 3.4, + Ea = (-1142.45, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1021, + label = "A2OH + CH3 <=> A2O + CH4", + degeneracy = 1, + kinetics = Arrhenius( + A = (0.00037, 'cm^3/(mol*s)'), + n = 4.7, + Ea = (4827.92, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1022, + label = "A2O <=> C9H7 + CO", + degeneracy = 1, + kinetics = Arrhenius(A=(2.9e+10, 's^-1'), n=0, Ea=(36424.5, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1023, + label = "A2O + O => C9H6O + CO + H", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(1.68e+14, 'cm^3/(mol*s)'), n=0, Ea=(0, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1024, + label = "A2O + O2 => C9H6O + CO + OH", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (6.51e+07, 'cm^3/(mol*s)'), + n = 1.3, + Ea = (17667.3, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1025, + label = "A3- + O2 => A2C2H2B + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1026, + label = "A3* + O2 => A2C2H2A + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1027, + label = "A4- + O2 => A3- + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1028, + label = "A2R5- + O2 => A2- + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1029, + label = "A3R5- + O2 => A3- + CO + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius( + A = (8.57e+20, 'cm^3/(mol*s)'), + n = -2.27, + Ea = (7189.29, 'cal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 1030, + label = "A3 + OH => A2C2HA + CH3 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(110, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1031, + label = "A3 + OH => A2C2HB + CH3 + CO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(110, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1032, + label = "A4 + OH => A3 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1033, + label = "A2R5 + OH => A2 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(176, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1034, + label = "A3R5 + OH => A3 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1035, + label = "A4R5 + OH => A4 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + +entry( + index = 1036, + label = "FLTN + OH => A3 + HCCO", + degeneracy = 1, + reversible = False, + kinetics = Arrhenius(A=(220, 'cm^3/(mol*s)'), n=3.25, Ea=(5590.34, 'cal/mol'), T0=(1, 'K')), +) + diff --git a/input/thermo/libraries/Chernov.py b/input/thermo/libraries/Chernov.py new file mode 100644 index 0000000000..1a85d98ea0 --- /dev/null +++ b/input/thermo/libraries/Chernov.py @@ -0,0 +1,3251 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Chernov" +shortDesc = u"" +longDesc = u""" +Chernov, V.; Thomson, M. J.; Dworkin, S. B.; Slavinskaya, N. A.; Riedel, U., +Soot formation with C1 and C2 fuels using an improved chemical mechanism for PAH growth. Combust. Flame 2014, 161, 592-601 +""" +entry( + index = 1, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.3443,0.00798042,-1.94779e-05,2.0157e-08,-7.37603e-12,-917.924,0.683002], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.93283,0.000826598,-1.46401e-07,1.54099e-11,-6.88796e-16,-813.056,-1.02432], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.14826,-0.0137002,4.93749e-05,-4.91952e-08,1.70097e-11,-10245.3,-4.63323], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.91179,0.00960268,-3.38388e-06,5.38797e-10,-3.19307e-14,-10099.2,8.48242], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "C2H2", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.80868,0.0233616,-3.55172e-05,2.80153e-08,-8.50075e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.65878,0.00488397,-1.60829e-06,2.46975e-10,-1.38606e-14,25759.4,-3.99838], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "C2H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9592,-0.00757051,5.7099e-05,-6.91588e-08,2.69884e-11,5089.78,4.0973], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.99183,0.0104834,-3.71721e-06,5.94628e-10,-3.5363e-14,4268.66,-0.269082], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "C2H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.29143,-0.00550155,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66679], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.04666,0.0153539,-5.47039e-06,8.77827e-10,-5.23168e-14,-12447.3,-0.968698], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "C3H4", + molecule = +""" +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61304,0.0121226,1.85399e-05,-3.45251e-08,1.53351e-11,21541.6,10.2261], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.31687,0.0111337,-3.96294e-06,6.35642e-10,-3.78755e-14,20117.5,-10.9958], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "C3H6", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.45752,0.0211423,4.0468e-06,-1.6319e-08,7.04752e-12,1074.02,17.3995], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.7214,0.0149318,-4.96524e-06,7.25108e-10,-3.80015e-14,-924.531,-12.1556], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "C4H2", + molecule = +""" +1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.395185,0.0519558,-9.17866e-05,8.05239e-08,-2.69171e-11,51451.7,20.9691], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.667,0.00671664,-2.3545e-06,3.73831e-10,-2.21189e-14,49856.9,-21.1142], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "C4H4", + molecule = +""" +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.37369,0.0288801,-1.46864e-05,-3.91045e-09,4.78134e-12,33063.3,17.5941], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.98456,0.0120559,-4.23587e-06,6.73646e-10,-3.9906e-14,31199.3,-16.7959], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "C4H6", + molecule = +""" +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.106,0.00505576,5.83885e-05,-8.0595e-08,3.27448e-11,11509.2,8.42978], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.62637,0.0172523,-6.09185e-06,9.708e-10,-5.7617e-14,9553.06,-14.8325], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.66096,0.000656366,-1.41149e-07,2.05798e-11,-1.29913e-15,-1215.98,3.41536], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "C2", + molecule = +""" +multiplicity 3 +1 C u1 p0 c0 {2,T} +2 C u1 p0 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.864706,0.0393531,-0.000119818,1.39081e-07,-5.52055e-11,98731.3,11.5301], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.79137,0.000516505,-2.5487e-08,-8.22636e-12,1.00862e-15,99023.1,2.81518], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19864,-0.0020364,6.52034e-06,-5.48793e-09,1.77197e-12,-30293.7,-0.849009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.67704,0.00297318,-7.73769e-07,9.44335e-11,-4.269e-15,-29885.9,6.88255], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.31515,-0.000847391,1.76404e-05,-2.26763e-08,9.0895e-12,-17706.7,3.27373], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.57977,0.00405326,-1.29845e-06,1.98211e-10,-1.13969e-14,-18007.2,0.664971], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.04849,0.00135173,-4.85794e-07,7.88536e-11,-4.69807e-15,-14266.1,6.0171], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "CO2", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35681,0.00898413,-7.12206e-06,2.4573e-09,-1.42885e-13,-48372,9.9009], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.63651,0.00274146,-9.95898e-07,1.60387e-10,-9.16199e-15,-49024.9,-1.9349], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "CH2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.7937,-0.00990815,3.73215e-05,-3.79279e-08,1.3177e-11,-14309,0.602887], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16948,0.00619327,-2.2506e-06,3.65982e-10,-2.20154e-14,-14478.4,6.04235], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "CH2CO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {2,D} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.14012,0.0180884,-1.73242e-05,9.27675e-09,-1.9915e-12,-7043.05,12.1987], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.75779,0.00634965,-2.25844e-06,3.62085e-10,-2.1569e-14,-7978.61,-6.1064], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "CH3CHO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.72946,-0.00319329,4.75349e-05,-5.74586e-08,2.19311e-11,-21572.9,4.10302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.40411,0.0117231,-4.22631e-06,6.83725e-10,-4.09849e-14,-22593.1,-3.48079], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "C", + molecule = +""" +1 C u0 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55424,-0.000321538,7.33792e-07,-7.32235e-10,2.66521e-13,85442.7,4.53131], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.60558,-0.000195934,1.06737e-07,-1.64239e-11,8.18706e-16,85411.7,4.19239], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "CH", + molecule = +""" +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48976,0.000324322,-1.68998e-06,3.16284e-09,-1.40618e-12,70660.8,2.08428], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.52094,0.00176536,-4.61477e-07,5.92897e-11,-3.34745e-15,70994.9,7.40518], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "CH2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71758,0.00127391,2.17347e-06,-3.48858e-09,1.65209e-12,45872.4,1.75298], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.14632,0.00303671,-9.96474e-07,1.50484e-10,-8.57336e-15,46041.3,4.72342], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "CH2(S)", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19331,-0.00233105,8.15676e-06,-6.62986e-09,1.93233e-12,50366.2,-0.746734], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.13502,0.00289594,-8.16668e-07,1.13573e-10,-6.36263e-15,50504.1,4.06031], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "CH3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "C2H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.9018,0.013286,-2.80508e-05,2.89301e-08,-1.07447e-11,67117.1,6.17235], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.6646,0.00382189,-1.36509e-06,2.13254e-10,-1.23099e-14,67223.9,3.91355], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "C2H3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.36378,0.000265766,2.79621e-05,-3.72987e-08,1.5159e-11,34475,7.9151], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.15027,0.00754021,-2.62998e-06,4.15974e-10,-2.45408e-14,33856.6,1.72812], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "C2H5", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,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} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.30647,-0.00418659,4.97143e-05,-5.99127e-08,2.30509e-11,12841.6,4.70721], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.95466,0.0173973,-7.98207e-06,1.75218e-09,-1.49642e-13,12857.5,13.4624], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "C3H2", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 C u1 p0 c0 {1,D} {4,S} +3 C u1 p0 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18167,-0.000337612,3.95344e-05,-5.49792e-08,2.28335e-11,56181.7,9.06482], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.69446,0.00653822,-2.35907e-06,3.82037e-10,-2.29227e-14,54926.4,-6.96164], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "H2CCCH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.35111,0.0327411,-4.73827e-05,3.7631e-08,-1.18541e-11,39266.4,15.2059], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.14222,0.00761902,-2.6746e-06,4.24915e-10,-2.51475e-14,38069.3,-12.5848], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "H2CCCCH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.41732,0.0241048,-1.28135e-05,-2.86062e-09,3.91945e-12,56506.5,14.4711], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.47621,0.00887823,-3.03284e-06,4.73583e-10,-2.77166e-14,54756.5,-17.1706], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (298,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "C3H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.11351,0.00990764,3.22193e-05,-4.96733e-08,2.06446e-11,18261.8,10.6902], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.41037,0.0127002,-4.60068e-06,7.4681e-10,-4.4876e-14,16374.9,-15.0083], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "i-C4H5", + molecule = +""" +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 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.41576,0.0136824,1.76533e-05,-3.06168e-08,1.2785e-11,34787.1,6.3967], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.62619,0.0147322,-5.22512e-06,8.36085e-10,-4.97358e-14,33381.6,-12.6664], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.54364,-2.73162e-05,-4.1903e-09,4.95482e-12,-4.79554e-16,29226,4.92229], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.99198,-0.00240107,4.61664e-06,-3.87916e-09,1.3632e-12,3368.9,-0.103998], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.83853,0.00110741,-2.94e-07,4.20699e-11,-2.4229e-15,3697.81,5.84495], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.30179,-0.00474902,2.1158e-05,-2.4276e-08,9.29207e-12,294.809,3.7167], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.17227,0.00188121,-3.46293e-07,1.94685e-11,1.76092e-16,61.8189,2.9578], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "HCO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.23755,-0.00332075,1.4003e-05,-1.3424e-08,4.37416e-12,3872.41,3.30835], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.92002,0.00252279,-6.71004e-07,1.05616e-10,-7.43798e-15,3653.43,3.58077], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "CH3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.71181,-0.00280463,3.76551e-05,-4.73072e-08,1.86588e-11,1307.72,6.57241], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.75779,0.00744142,-2.69705e-06,4.38091e-10,-2.63537e-14,390.139,-1.9668], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "CH2OH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.47832,-0.0013507,2.78484e-05,-3.64867e-08,1.47907e-11,-3524.77,3.30912], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.09312,0.00594759,-2.06497e-06,3.23007e-10,-1.88125e-14,-4058.13,-1.84691], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.33501,0.0170101,-2.20189e-05,1.54064e-08,-4.34551e-12,20050.3,11.9767], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.8469,0.0036406,-1.2959e-06,2.07969e-10,-1.24e-14,19248.5,-5.29165], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "CH2HCO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.03587,0.000877295,3.071e-05,-3.92476e-08,2.86739e-12,1521.48,9.55829], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.31372,0.00917378,-3.32204e-06,5.39475e-10,-3.24524e-14,-3645.04,-1.67576], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "CH3CO", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.16343,-0.000232616,3.42678e-05,-4.41052e-08,1.72756e-11,-2657.45,7.34683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.94477,0.00786672,-2.88659e-06,4.72709e-10,-2.85999e-14,-3787.31,-5.01368], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "AR", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "A1", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.504819,0.0185021,7.38346e-05,-1.18136e-07,5.0721e-11,8552.48,21.6413], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.081,0.0207177,-7.52146e-06,1.22321e-09,-7.36091e-14,4306.41,-40.0413], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "nC4H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.54747,0.00463771,6.6134e-05,-8.97457e-08,3.61716e-11,14384.3,7.30313], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.08107,0.0195527,-6.93149e-06,1.10889e-09,-6.59584e-14,12282.3,-16.7138], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "C4H8", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.18114,0.0308534,5.08652e-06,-2.46549e-08,1.11102e-11,-1790.4,21.0756], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.05358,0.0343505,-1.58832e-05,3.30897e-09,-2.5361e-13,-2139.72,15.5564], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "C3H8", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.933554,0.0264246,6.10597e-06,-2.19775e-08,9.51493e-12,-13958.5,19.2017], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.53414,0.0188722,-6.27185e-06,9.14756e-10,-4.78381e-14,-16467.5,-17.8923], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "A1-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.210307,0.0204746,5.89743e-05,-1.01534e-07,4.47106e-11,39546.9,25.291], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.8445,0.0173212,-6.29233e-06,1.0237e-09,-6.16217e-14,35559.8,-35.3735], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "C6H5OH", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 O u0 p2 c0 {1,S} {13,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.290979,0.0408562,2.42829e-05,-7.14478e-08,3.46002e-11,-13413,26.8746], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.1552,0.019935,-7.1822e-06,1.16229e-09,-6.97147e-14,-18128.7,-51.7985], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 51, + label = "C6H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 O u1 p2 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.466204,0.0413444,1.32413e-05,-5.72873e-08,2.89764e-11,4778.58,27.699], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.7222,0.0174689,-6.35505e-06,1.03492e-09,-6.23411e-14,287.275,-48.8182], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 52, + label = "C5H5", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +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 {1,S} {4,D} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.959028,0.0313968,2.67241e-05,-6.89422e-08,3.3302e-11,30779.4,29.0728], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.8441,0.0153928,-5.56304e-06,9.01894e-10,-5.41566e-14,26950.9,-35.255], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 53, + label = "C5H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,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} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.86109,0.014804,7.21089e-05,-1.13381e-07,4.869e-11,14801.8,21.3535], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.97578,0.0189055,-6.84115e-06,1.10993e-09,-6.66802e-14,11081.7,-32.2095], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 54, + label = "A1C2H", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {11,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,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 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.74708,0.0778284,-6.6971e-05,2.37972e-08,-8.4328e-13,36113.1,35.4221], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.3583,0.0211974,-7.65817e-06,1.24135e-09,-7.45328e-14,31037.5,-62.252], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 55, + label = "C7H8", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.61527,0.0210994,8.5366e-05,-1.32611e-07,5.59566e-11,4075.63,20.2822], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.94,0.0266913,-9.68385e-06,1.57386e-09,-9.46636e-14,-697.649,-46.7288], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 56, + label = "A1C2H3", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {12,S} +8 C u0 p0 c0 {4,D} {15,S} {16,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 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.7177,0.126667,-0.000177625,1.4344e-07,-4.76166e-11,16597.1,71.5263], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.1393,0.0242108,-7.26784e-06,1.13923e-09,-7.29849e-14,10249.3,-61.1694], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 57, + label = "A1C2H3*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {4,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {12,S} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {3,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {8,B} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u1 p0 c0 {1,B} {6,B} +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 {2,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.88687,0.068169,-3.48059e-05,-5.64103e-09,8.07148e-12,44941.4,45.9432], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.5636,0.0302108,-1.15456e-05,1.73023e-09,-5.23798e-14,40498.5,-34.883], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 58, + label = "n-C8H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {3,D} {5,S} {12,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,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 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.885284,0.0561565,1.166e-05,-6.99146e-08,3.6359e-11,44585.1,29.7497], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[18.0458,0.0221499,-8.05083e-06,1.30961e-09,-7.88616e-14,38709.1,-71.7918], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 59, + label = "C7H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 C u1 p0 c0 {1,S} {13,S} {14,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.481115,0.0385128,3.28615e-05,-7.69727e-08,3.54231e-11,23307,23.5488], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[14.044,0.0234939,-8.53754e-06,1.38908e-09,-8.36144e-14,18564.2,-51.6656], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 60, + label = "A1C2H-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,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 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.44959,0.0769951,-6.6617e-05,2.50387e-08,-1.97566e-12,65225.9,44.4279], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.3595,0.0254534,-1.06066e-05,1.89146e-09,-1.06306e-13,60930.5,-40.9002], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 61, + label = "A2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,D} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 C u0 p0 c0 {4,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,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 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.04919,0.0462971,7.07592e-05,-1.38408e-07,6.20475e-11,15984.9,30.2122], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[18.613,0.0304494,-1.11225e-05,1.81615e-09,-1.09601e-13,8915.79,-80.023], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 62, + label = "A2-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {3,D} {7,S} {13,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 C u0 p0 c0 {2,D} {10,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.8956,0.0583077,2.79389e-05,-9.14375e-08,4.46422e-11,45541,35.2453], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[18.3535,0.0277474,-1.00886e-05,1.6423e-09,-9.89002e-14,38926.1,-74.8978], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 63, + label = "INDENE", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {13,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.681903,0.0416587,7.07412e-05,-1.34309e-07,5.99158e-11,17705,29.7814], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.3187,0.0289828,-1.06051e-05,1.73346e-09,-1.04679e-13,11151.4,-71.5553], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 64, + label = "INDENYL", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 C u1 p0 c0 {2,S} {9,S} {15,S} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {10,S} +8 C u0 p0 c0 {4,B} {7,B} {11,S} +9 C u0 p0 c0 {5,S} {6,D} {12,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.66987,0.0621772,1.5067e-05,-7.96457e-08,4.0919e-11,32387,37.8612], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[18.555,0.0250351,-9.14575e-06,1.49348e-09,-9.0133e-14,25721.2,-76.3003], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "P2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {9,B} {19,S} +4 C u0 p0 c0 {1,B} {10,B} {20,S} +5 C u0 p0 c0 {2,B} {11,B} {21,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {9,B} {10,B} {13,S} +8 C u0 p0 c0 {11,B} {12,B} {14,S} +9 C u0 p0 c0 {3,B} {7,B} {15,S} +10 C u0 p0 c0 {4,B} {7,B} {16,S} +11 C u0 p0 c0 {5,B} {8,B} {17,S} +12 C u0 p0 c0 {6,B} {8,B} {18,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.07395,0.0869733,-4.23536e-06,-6.45645e-08,3.41502e-11,19406,44.7413], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[24.289,0.0340066,-1.17224e-05,1.77293e-09,-9.68125e-14,10287,-108.024], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 66, + label = "P2-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,B} {5,B} +2 C u0 p0 c0 {1,S} {3,B} {10,B} +3 C u0 p0 c0 {2,B} {9,B} {17,S} +4 C u0 p0 c0 {1,B} {7,B} {18,S} +5 C u0 p0 c0 {1,B} {8,B} {19,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 C u0 p0 c0 {3,B} {11,B} {13,S} +10 C u0 p0 c0 {2,B} {12,B} {21,S} +11 C u0 p0 c0 {9,B} {12,B} {20,S} +12 C u1 p0 c0 {10,B} {11,B} +13 H u0 p0 c0 {9,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 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.13762,0.0822173,-4.01714e-06,-6.08098e-08,3.20745e-11,48868.8,42.7304], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[23.8513,0.0319602,-1.10767e-05,1.68478e-09,-9.26412e-14,40171.3,-102.705], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 67, + label = "A2C2H*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,D} +3 C u0 p0 c0 {4,S} {9,D} {11,S} +4 C u0 p0 c0 {1,D} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {5,D} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {10,S} {18,S} +10 C u1 p0 c0 {2,D} {9,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.25389,0.114753,-0.000105431,4.79127e-08,-7.92157e-12,73249.2,51.9413], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[13.3715,0.0499657,-2.62269e-05,6.59494e-09,-6.45885e-13,68490.4,-46.4872], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 68, + label = "A2R5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {11,S} {15,S} +8 C u0 p0 c0 {3,S} {11,D} {17,S} +9 C u0 p0 c0 {3,D} {12,S} {18,S} +10 C u0 p0 c0 {4,S} {12,D} {20,S} +11 C u0 p0 c0 {7,S} {8,D} {16,S} +12 C u0 p0 c0 {9,S} {10,D} {19,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 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.81264,0.0704681,3.15342e-05,-1.05176e-07,5.08714e-11,28846.3,37.5756], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[19.3184,0.0390205,-1.63353e-05,3.10042e-09,-2.19199e-13,21544.5,-83.2372], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 69, + label = "A2C2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {4,S} {8,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {1,D} {8,S} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {3,D} {5,S} {13,S} +9 C u0 p0 c0 {6,D} {10,S} {16,S} +10 C u0 p0 c0 {7,D} {9,S} {17,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.59169,0.0863306,-1.76591e-05,-5.26006e-08,3.15925e-11,42772.1,37.3575], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[23.4108,0.0312979,-1.13777e-05,1.85218e-09,-1.11547e-13,34919.7,-100.595], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 70, + label = "A2R5-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {8,S} {11,D} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {9,S} {15,S} +8 C u0 p0 c0 {4,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {16,S} +10 C u0 p0 c0 {3,S} {12,D} {18,S} +11 C u0 p0 c0 {4,D} {12,S} {19,S} +12 C u1 p0 c0 {10,D} {11,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} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.33803,0.111966,-9.32829e-05,3.58663e-08,-4.26602e-12,58059.8,57.3507], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.9534,0.0523861,-2.76953e-05,6.98584e-09,-6.84939e-13,53199.5,-40.3925], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 71, + label = "A3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,D} +5 C u0 p0 c0 {1,D} {12,S} {17,S} +6 C u0 p0 c0 {3,D} {11,S} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {4,D} {13,S} {21,S} +10 C u0 p0 c0 {2,D} {14,S} {24,S} +11 C u0 p0 c0 {6,S} {12,D} {15,S} +12 C u0 p0 c0 {5,S} {11,D} {16,S} +13 C u0 p0 c0 {9,S} {14,D} {22,S} +14 C u0 p0 c0 {10,S} {13,D} {23,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.36467,0.0850733,3.75311e-05,-1.26645e-07,6.14457e-11,22019.9,40.5962], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[26.6025,0.0397697,-1.4572e-05,2.38433e-09,-1.44095e-13,12132.8,-122.667], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 72, + label = "A3-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {9,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 C u0 p0 c0 {1,D} {3,S} {14,S} +5 C u0 p0 c0 {3,S} {12,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {2,D} {6,S} {18,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {1,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {11,S} {20,S} +11 C u0 p0 c0 {9,D} {10,S} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {23,S} +14 C u1 p0 c0 {4,S} {13,D} +15 H u0 p0 c0 {12,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 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.893,0.141537,-0.000114206,3.5771e-08,0,52113.6,73.7137], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[26.8173,0.0376936,-1.45586e-05,2.58487e-09,-1.73198e-13,41440.6,-121.548], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 73, + label = "A4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {7,S} {8,D} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u0 p0 c0 {2,S} {11,D} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,D} +7 C u0 p0 c0 {3,S} {15,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {19,S} +9 C u0 p0 c0 {4,D} {8,S} {20,S} +10 C u0 p0 c0 {4,S} {16,D} {21,S} +11 C u0 p0 c0 {5,D} {16,S} {23,S} +12 C u0 p0 c0 {5,S} {13,D} {24,S} +13 C u0 p0 c0 {6,S} {12,D} {25,S} +14 C u0 p0 c0 {6,D} {15,S} {26,S} +15 C u0 p0 c0 {7,D} {14,S} {17,S} +16 C u0 p0 c0 {10,D} {11,S} {22,S} +17 H u0 p0 c0 {15,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} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.04203,0.0915497,5.14433e-05,-1.52766e-07,7.30875e-11,24094.2,43.6653], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[29.91,0.0426681,-1.57338e-05,2.58517e-09,-1.5668e-13,12786.5,-141.87], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 74, + label = "A4-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {12,D} +4 C u0 p0 c0 {1,S} {8,S} {9,D} +5 C u0 p0 c0 {1,S} {10,S} {11,D} +6 C u0 p0 c0 {2,S} {13,D} {16,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 {4,D} {14,S} {20,S} +10 C u0 p0 c0 {5,S} {14,D} {22,S} +11 C u0 p0 c0 {5,D} {13,S} {23,S} +12 C u0 p0 c0 {3,D} {15,S} {17,S} +13 C u0 p0 c0 {6,D} {11,S} {24,S} +14 C u0 p0 c0 {9,S} {10,D} {21,S} +15 C u0 p0 c0 {12,S} {16,D} {25,S} +16 C u1 p0 c0 {6,S} {15,D} +17 H u0 p0 c0 {12,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 {14,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.70729,0.11331,-7.2442e-05,2.13864e-08,-2.29814e-12,55126.7,34.3199], Tmin=(298,'K'), Tmax=(1370,'K')), + NASAPolynomial(coeffs=[35.258,0.0337799,-1.20577e-05,1.92626e-09,-1.14006e-13,41022.4,-172.843], Tmin=(1370,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "C18H12", + molecule = +""" +1 C u0 p0 c0 {4,S} {5,S} {7,D} +2 C u0 p0 c0 {3,D} {4,S} {10,S} +3 C u0 p0 c0 {2,D} {6,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {14,D} +5 C u0 p0 c0 {1,S} {8,D} {9,S} +6 C u0 p0 c0 {3,S} {12,S} {13,D} +7 C u0 p0 c0 {1,D} {16,S} {21,S} +8 C u0 p0 c0 {5,D} {15,S} {22,S} +9 C u0 p0 c0 {5,S} {10,D} {23,S} +10 C u0 p0 c0 {2,S} {9,D} {24,S} +11 C u0 p0 c0 {3,S} {17,D} {25,S} +12 C u0 p0 c0 {6,S} {18,D} {28,S} +13 C u0 p0 c0 {6,D} {14,S} {29,S} +14 C u0 p0 c0 {4,D} {13,S} {30,S} +15 C u0 p0 c0 {8,S} {16,D} {19,S} +16 C u0 p0 c0 {7,S} {15,D} {20,S} +17 C u0 p0 c0 {11,D} {18,S} {26,S} +18 C u0 p0 c0 {12,D} {17,S} {27,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {17,S} +27 H u0 p0 c0 {18,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {13,S} +30 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.1263,0.106385,-4.827e-05,5.22817e-09,1.05962e-12,26964.4,6.40603], Tmin=(298,'K'), Tmax=(1673,'K')), + NASAPolynomial(coeffs=[33.1662,0.0508796,-1.87182e-05,3.06105e-09,-1.84366e-13,15764.2,-159.238], Tmin=(1673,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 76, + label = "C18H11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,D} {5,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {10,D} +3 C u0 p0 c0 {1,D} {2,S} {17,S} +4 C u0 p0 c0 {2,S} {6,S} {11,D} +5 C u0 p0 c0 {1,S} {8,S} {9,D} +6 C u0 p0 c0 {4,S} {12,D} {18,S} +7 C u0 p0 c0 {1,S} {13,D} {19,S} +8 C u0 p0 c0 {5,S} {14,D} {22,S} +9 C u0 p0 c0 {5,D} {10,S} {23,S} +10 C u0 p0 c0 {2,D} {9,S} {24,S} +11 C u0 p0 c0 {4,D} {15,S} {25,S} +12 C u0 p0 c0 {6,D} {16,S} {28,S} +13 C u0 p0 c0 {7,D} {14,S} {20,S} +14 C u0 p0 c0 {8,D} {13,S} {21,S} +15 C u0 p0 c0 {11,S} {16,D} {26,S} +16 C u0 p0 c0 {12,S} {15,D} {27,S} +17 C u0 p0 c0 {3,S} {18,D} {29,S} +18 C u1 p0 c0 {6,S} {17,D} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {13,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {9,S} +24 H u0 p0 c0 {10,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {12,S} +29 H u0 p0 c0 {17,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[7.63557,0.0820164,-1.33889e-05,-1.71944e-08,6.31097e-12,56658.2,-12.1249], Tmin=(298,'K'), Tmax=(1553,'K')), + NASAPolynomial(coeffs=[38.0928,0.0414889,-1.46997e-05,2.33682e-09,-1.37837e-13,43115.6,-186.41], Tmin=(1553,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 77, + label = "A3C2H", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {4,S} {11,D} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 C u0 p0 c0 {2,S} {9,S} {10,D} +5 C u0 p0 c0 {6,S} {12,D} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {25,S} +7 C u0 p0 c0 {1,D} {12,S} {18,S} +8 C u0 p0 c0 {3,S} {9,D} {19,S} +9 C u0 p0 c0 {4,S} {8,D} {20,S} +10 C u0 p0 c0 {4,D} {13,S} {21,S} +11 C u0 p0 c0 {2,D} {14,S} {24,S} +12 C u0 p0 c0 {5,D} {7,S} {17,S} +13 C u0 p0 c0 {10,S} {14,D} {22,S} +14 C u0 p0 c0 {11,S} {13,D} {23,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {26,S} +17 H u0 p0 c0 {12,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} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-11.6027,0.168244,-0.00016432,8.63944e-08,-1.93106e-11,52172.8,75.5154], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[52.1651,-0.0131973,3.43531e-05,-1.62839e-08,2.36774e-12,34235.1,-254.067], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 78, + label = "A3C2H*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,D} +2 C u0 p0 c0 {1,S} {6,D} {8,S} +3 C u0 p0 c0 {4,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {3,S} {14,D} +5 C u0 p0 c0 {6,S} {11,D} {15,S} +6 C u0 p0 c0 {2,D} {5,S} {23,S} +7 C u0 p0 c0 {1,D} {11,S} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {19,S} +9 C u0 p0 c0 {3,S} {8,D} {20,S} +10 C u0 p0 c0 {3,D} {12,S} {21,S} +11 C u0 p0 c0 {5,D} {7,S} {17,S} +12 C u0 p0 c0 {10,S} {13,D} {22,S} +13 C u0 p0 c0 {12,D} {14,S} {24,S} +14 C u1 p0 c0 {4,D} {13,S} +15 C u0 p0 c0 {5,S} {16,T} +16 C u0 p0 c0 {15,T} {25,S} +17 H u0 p0 c0 {11,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} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.5579,0.169545,-0.000186995,1.20985e-07,-3.56159e-11,82880.6,70.9148], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[44.2043,0.0100322,5.84987e-06,-3.10823e-09,3.90443e-13,67415.1,-211.916], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 79, + label = "C4H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,T} {5,S} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.32107,0.0385628,-7.13432e-05,6.532e-08,-2.2607e-11,95021.6,15.5546], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.76809,0.00498504,-1.76488e-06,2.82174e-10,-1.67796e-14,93912.1,-14.1596], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 80, + label = "C4", + molecule = +""" +multiplicity 3 +1 C u1 p0 c0 {3,T} +2 C u1 p0 c0 {4,T} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32278,0.0202592,-3.73452e-05,3.56859e-08,-1.27719e-11,122724,6.8098], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.63077,0.00483138,-1.50417e-06,2.02895e-10,-1.00361e-14,122501,-2.98873], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 81, + label = "C6H2", + molecule = +""" +1 C u0 p0 c0 {3,T} {7,S} +2 C u0 p0 c0 {4,T} {8,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {4,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.541092,0.0745326,-0.000135783,1.22266e-07,-4.18252e-11,82115.1,21.8827], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.5328,0.00877663,-3.13296e-06,5.03718e-10,-3.00719e-14,79784.3,-38.8586], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 82, + label = "C8H2", + molecule = +""" +1 C u0 p0 c0 {3,T} {9,S} +2 C u0 p0 c0 {4,T} {10,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {8,S} +8 C u0 p0 c0 {6,T} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.24704,0.0783925,-0.000124161,9.83817e-08,-3.00639e-11,109429,16.0482], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.0075,0.00936568,-3.04857e-06,4.76535e-10,-2.9169e-14,106280,-59.2246], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 83, + label = "C6H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {5,T} {7,S} +4 C u0 p0 c0 {2,S} {6,T} +5 C u0 p0 c0 {3,T} {6,S} +6 C u0 p0 c0 {4,T} {5,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.01101,0.059782,-0.000107739,9.61966e-08,-3.26813e-11,122616,17.9981], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[11.3618,0.00751578,-2.72161e-06,4.39175e-10,-2.6218e-14,120801,-29.9898], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 84, + label = "C8H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {3,T} +2 C u0 p0 c0 {4,T} {9,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {8,S} +8 C u0 p0 c0 {6,T} {7,S} +9 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.45668,0.0652204,-9.81414e-05,7.20468e-08,-2.0447e-11,136568,7.77198], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[17.4222,0.00664137,-2.25572e-06,3.66573e-10,-2.31887e-14,133765,-59.2751], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 85, + label = "A4C2H", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {8,S} {10,D} +4 C u0 p0 c0 {2,S} {11,D} {12,S} +5 C u0 p0 c0 {2,S} {13,D} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {8,D} {9,S} {17,S} +8 C u0 p0 c0 {3,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {7,S} {27,S} +10 C u0 p0 c0 {3,D} {11,S} {20,S} +11 C u0 p0 c0 {4,D} {10,S} {21,S} +12 C u0 p0 c0 {4,S} {16,D} {22,S} +13 C u0 p0 c0 {5,D} {16,S} {24,S} +14 C u0 p0 c0 {5,S} {15,D} {25,S} +15 C u0 p0 c0 {6,S} {14,D} {26,S} +16 C u0 p0 c0 {12,D} {13,S} {23,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {28,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {16,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {9,S} +28 H u0 p0 c0 {18,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.66685,0.129147,-8.88321e-05,2.96511e-08,-3.87601e-12,50437,29.7035], Tmin=(298,'K'), Tmax=(1380,'K')), + NASAPolynomial(coeffs=[40.055,0.0370781,-1.31322e-05,2.08714e-09,-1.2309e-13,35449.2,-196.221], Tmin=(1380,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 86, + label = "A4C2H*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {1,S} {11,D} {12,S} +4 C u0 p0 c0 {2,S} {8,D} {13,S} +5 C u0 p0 c0 {1,S} {10,S} {15,D} +6 C u0 p0 c0 {2,S} {9,S} {16,D} +7 C u0 p0 c0 {8,S} {9,D} {17,S} +8 C u0 p0 c0 {4,D} {7,S} {25,S} +9 C u0 p0 c0 {6,S} {7,D} {19,S} +10 C u0 p0 c0 {5,S} {14,D} {20,S} +11 C u0 p0 c0 {3,D} {14,S} {22,S} +12 C u0 p0 c0 {3,S} {13,D} {23,S} +13 C u0 p0 c0 {4,S} {12,D} {24,S} +14 C u0 p0 c0 {10,D} {11,S} {21,S} +15 C u0 p0 c0 {5,D} {16,S} {26,S} +16 C u1 p0 c0 {6,D} {15,S} +17 C u0 p0 c0 {7,S} {18,T} +18 C u0 p0 c0 {17,T} {27,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {14,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {8,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {18,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.446465,0.121678,-8.16503e-05,2.6141e-08,-3.21316e-12,80569.8,25.9458], Tmin=(298,'K'), Tmax=(1376,'K')), + NASAPolynomial(coeffs=[39.5503,0.0350981,-1.24815e-05,1.98905e-09,-1.17523e-13,66021.5,-191.256], Tmin=(1376,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 87, + label = "BAPYR*S", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {7,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,D} +4 C u0 p0 c0 {1,S} {3,S} {12,D} +5 C u0 p0 c0 {3,S} {9,S} {10,D} +6 C u0 p0 c0 {2,S} {13,D} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {19,S} +8 C u0 p0 c0 {2,S} {15,D} {20,S} +9 C u0 p0 c0 {5,S} {7,D} {21,S} +10 C u0 p0 c0 {5,D} {16,S} {22,S} +11 C u0 p0 c0 {3,D} {17,S} {25,S} +12 C u0 p0 c0 {4,D} {13,S} {26,S} +13 C u0 p0 c0 {6,D} {12,S} {27,S} +14 C u0 p0 c0 {6,S} {18,D} {28,S} +15 C u0 p0 c0 {8,D} {18,S} {30,S} +16 C u0 p0 c0 {10,S} {17,D} {23,S} +17 C u0 p0 c0 {11,S} {16,D} {24,S} +18 C u0 p0 c0 {14,D} {15,S} {29,S} +19 C u0 p0 c0 {7,S} {20,D} {31,S} +20 C u1 p0 c0 {8,S} {19,D} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {10,S} +23 H u0 p0 c0 {16,S} +24 H u0 p0 c0 {17,S} +25 H u0 p0 c0 {11,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {18,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {19,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.362587,0.130525,-7.53628e-05,1.75825e-08,-8.69472e-13,59986,23.2559], Tmin=(298,'K'), Tmax=(1367,'K')), + NASAPolynomial(coeffs=[44.2865,0.0417446,-1.48863e-05,2.37663e-09,-1.40601e-13,42985.1,-221.959], Tmin=(1367,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 88, + label = "BGHIF", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,D} +6 C u0 p0 c0 {3,S} {11,S} {12,D} +7 C u0 p0 c0 {2,S} {13,D} {14,S} +8 C u0 p0 c0 {1,S} {15,S} {16,D} +9 C u0 p0 c0 {4,S} {17,D} {20,S} +10 C u0 p0 c0 {5,D} {18,S} {21,S} +11 C u0 p0 c0 {6,S} {18,D} {23,S} +12 C u0 p0 c0 {6,D} {13,S} {24,S} +13 C u0 p0 c0 {7,D} {12,S} {25,S} +14 C u0 p0 c0 {7,S} {15,D} {26,S} +15 C u0 p0 c0 {8,S} {14,D} {27,S} +16 C u0 p0 c0 {8,D} {17,S} {28,S} +17 C u0 p0 c0 {9,D} {16,S} {19,S} +18 C u0 p0 c0 {10,S} {11,D} {22,S} +19 H u0 p0 c0 {17,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {18,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +27 H u0 p0 c0 {15,S} +28 H u0 p0 c0 {16,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-13.5025,0.175273,-0.000152006,6.58323e-08,-1.13176e-11,40573.9,80.3624], Tmin=(298,'K'), Tmax=(1397,'K')), + NASAPolynomial(coeffs=[40.3485,0.0360369,-1.25974e-05,1.98536e-09,-1.16421e-13,23391.7,-203.795], Tmin=(1397,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 89, + label = "BAPYR", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {6,S} +2 C u0 p0 c0 {1,D} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {10,D} +4 C u0 p0 c0 {1,S} {3,S} {17,D} +5 C u0 p0 c0 {3,S} {9,S} {11,D} +6 C u0 p0 c0 {1,S} {9,D} {12,S} +7 C u0 p0 c0 {2,S} {13,S} {14,D} +8 C u0 p0 c0 {2,S} {15,S} {16,D} +9 C u0 p0 c0 {5,S} {6,D} {25,S} +10 C u0 p0 c0 {3,D} {19,S} {23,S} +11 C u0 p0 c0 {5,D} {18,S} {24,S} +12 C u0 p0 c0 {6,S} {13,D} {26,S} +13 C u0 p0 c0 {7,S} {12,D} {27,S} +14 C u0 p0 c0 {7,D} {20,S} {28,S} +15 C u0 p0 c0 {8,S} {20,D} {30,S} +16 C u0 p0 c0 {8,D} {17,S} {31,S} +17 C u0 p0 c0 {4,D} {16,S} {32,S} +18 C u0 p0 c0 {11,S} {19,D} {21,S} +19 C u0 p0 c0 {10,S} {18,D} {22,S} +20 C u0 p0 c0 {14,S} {15,D} {29,S} +21 H u0 p0 c0 {18,S} +22 H u0 p0 c0 {19,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {9,S} +26 H u0 p0 c0 {12,S} +27 H u0 p0 c0 {13,S} +28 H u0 p0 c0 {14,S} +29 H u0 p0 c0 {20,S} +30 H u0 p0 c0 {15,S} +31 H u0 p0 c0 {16,S} +32 H u0 p0 c0 {17,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08146,0.140317,-8.64401e-05,2.37334e-08,-2.15248e-12,29928.1,30.0065], Tmin=(298,'K'), Tmax=(1373,'K')), + NASAPolynomial(coeffs=[44.6588,0.0438683,-1.55934e-05,2.48422e-09,-1.46749e-13,12460.6,-225.482], Tmin=(1373,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 90, + label = "A2CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,S} {7,D} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {2,S} {4,D} {21,S} +6 C u0 p0 c0 {2,D} {7,S} {15,S} +7 C u0 p0 c0 {3,D} {6,S} {16,S} +8 C u0 p0 c0 {3,S} {10,D} {17,S} +9 C u0 p0 c0 {4,S} {11,D} {20,S} +10 C u0 p0 c0 {8,D} {11,S} {18,S} +11 C u0 p0 c0 {9,D} {10,S} {19,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,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 {10,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.03044,0.0603358,5.45656e-05,-1.22769e-07,5.54507e-11,11324.1,32.2971], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[21.7939,0.0360214,-1.33229e-05,2.19304e-09,-1.33071e-13,3162.61,-94.8675], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 91, + label = "A2CH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {18,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {1,D} {5,S} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 C u0 p0 c0 {2,S} {10,D} {17,S} +9 C u0 p0 c0 {7,D} {10,S} {15,S} +10 C u0 p0 c0 {8,D} {9,S} {16,S} +11 C u1 p0 c0 {3,S} {19,S} {20,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 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.53234,0.073292,2.02975e-05,-9.36548e-08,4.70754e-11,30290.7,37.9639], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[21.8978,0.0326103,-1.18401e-05,1.92575e-09,-1.15903e-13,22457.1,-94.1051], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 92, + label = "A3CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +2 C u0 p0 c0 {1,S} {7,S} {8,D} +3 C u0 p0 c0 {4,S} {5,S} {9,D} +4 C u0 p0 c0 {3,S} {6,S} {13,D} +5 C u0 p0 c0 {3,S} {7,D} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,D} +7 C u0 p0 c0 {2,S} {5,D} {27,S} +8 C u0 p0 c0 {2,D} {9,S} {19,S} +9 C u0 p0 c0 {3,D} {8,S} {20,S} +10 C u0 p0 c0 {5,S} {11,D} {21,S} +11 C u0 p0 c0 {6,S} {10,D} {22,S} +12 C u0 p0 c0 {6,D} {14,S} {23,S} +13 C u0 p0 c0 {4,D} {15,S} {26,S} +14 C u0 p0 c0 {12,S} {15,D} {24,S} +15 C u0 p0 c0 {13,S} {14,D} {25,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {1,S} +18 H u0 p0 c0 {1,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {13,S} +27 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.245407,0.103437,-5.52428e-05,1.17709e-08,-4.92994e-13,16936.8,23.7077], Tmin=(298,'K'), Tmax=(2025,'K')), + NASAPolynomial(coeffs=[28.6722,0.0457936,-1.67467e-05,2.72794e-09,-1.63863e-13,6778.59,-131.269], Tmin=(2025,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "A3CH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,D} +2 C u0 p0 c0 {1,S} {4,S} {12,D} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {2,S} {10,S} {11,D} +5 C u0 p0 c0 {6,S} {7,D} {15,S} +6 C u0 p0 c0 {3,D} {5,S} {24,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {1,D} {7,S} {17,S} +9 C u0 p0 c0 {3,S} {10,D} {18,S} +10 C u0 p0 c0 {4,S} {9,D} {19,S} +11 C u0 p0 c0 {4,D} {13,S} {20,S} +12 C u0 p0 c0 {2,D} {14,S} {23,S} +13 C u0 p0 c0 {11,S} {14,D} {21,S} +14 C u0 p0 c0 {12,S} {13,D} {22,S} +15 C u1 p0 c0 {5,S} {25,S} {26,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} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {13,S} +22 H u0 p0 c0 {14,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {15,S} +26 H u0 p0 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.133784,0.104068,-5.92363e-05,1.4318e-08,-9.91637e-13,35945.9,23.5064], Tmin=(298,'K'), Tmax=(2030,'K')), + NASAPolynomial(coeffs=[29.562,0.042459,-1.55842e-05,2.54481e-09,-1.53125e-13,25627.3,-136.22], Tmin=(2030,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "CH3OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.7154,-0.0152309,6.52441e-05,-7.10807e-08,2.61353e-11,-25642.8,-1.5041], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.78971,0.0140938,-6.36501e-06,1.38171e-09,-1.1706e-13,-25374.9,14.5024], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""HE HE 1 0 0G 200.00 6000.00 1000.00 0 1 +2.50000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 +-7.45375000E+02 9.28723974E-01 2.50000000E+00 0.00000000E+00 0.00000000E+00 3 +0.00000000E+00 0.00000000E+00-7.45375000E+02 9.28723974E-01 4""", + longDesc = +u""" + +""", +) + +entry( + index = 95, + label = "C2H5O2H", + molecule = +""" +1 O u0 p2 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {4,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {3,S} {9,S} {10,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 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3731,0.0104422,4.63855e-05,-7.02773e-08,2.93035e-11,-22936.2,8.30134], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.99512,0.0147312,-5.30621e-06,8.58443e-10,-5.14815e-14,-25385.1,-25.3504], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 96, + label = "CH2CH2OH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.17715,0.0248116,-1.503e-05,4.79007e-09,-6.40994e-13,-4953.69,22.0082], Tmin=(298,'K'), Tmax=(1391,'K')), + NASAPolynomial(coeffs=[7.52245,0.0110493,-3.72576e-06,5.72827e-10,-3.30062e-14,-7293.37,-12.4961], Tmin=(1391,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""C2H5O H 5 O 1 C 2 0G 298.00 5000.00 1000.00 0 1 +6.01143460E+00 1.21652190E-02-4.04496040E-06 5.90765880E-10-3.09695950E-14 2 +-4.93669920E+03-6.79017980E+00 1.73025040E+00 1.69084890E-02 3.99962210E-06 3 +-1.37111800E-08 5.76436030E-12-3.29224830E+03 1.73361150E+01 4""", + longDesc = +u""" + +""", +) + +entry( + index = 97, + label = "CH3CHOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.83975,0.0187789,-4.60544e-06,-2.13117e-09,9.43773e-13,-6295.95,20.1446], Tmin=(298,'K'), Tmax=(1553,'K')), + NASAPolynomial(coeffs=[7.2657,0.0109589,-3.63663e-06,5.5366e-10,-3.17012e-14,-8643.71,-10.6823], Tmin=(1553,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""CH3CH2O H 5 O 1 C 2 0G 298.00 5000.00 1405.00 0 1 +8.31182392E+00 1.03426319E-02-3.39186089E-06 5.12212617E-10-2.91601713E-14 2 +-6.13097954E+03-2.13985581E+01-2.71296378E-01 2.98839812E-02-1.97090548E-05 3 +6.37339893E-09-7.77965054E-13-3.16397196E+03 2.47706003E+01 4""", + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "C2H5OH", + molecule = +""" +1 O u0 p2 c0 {3,S} {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 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 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.8587,-0.00374017,6.95554e-05,-8.86548e-08,3.51688e-11,-29996.1,4.80185], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.56244,0.0152042,-5.38968e-06,8.6225e-10,-5.12898e-14,-31525.6,-9.47302], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/thermo/libraries/Narayanaswamy.py b/input/thermo/libraries/Narayanaswamy.py new file mode 100644 index 0000000000..755290f389 --- /dev/null +++ b/input/thermo/libraries/Narayanaswamy.py @@ -0,0 +1,5684 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Narayanaswamy" +shortDesc = u"" +longDesc = u""" +From: Narayanaswamy, K.; Blanquart, G.; Pitsch, H., +A consistent chemical mechanism for oxidation of substituted aromatic species. Combust. Flame 2010, 157, 1879-1898. +""" +entry( + index = 1, + label = "N2", + molecule = +""" +1 N u0 p1 c0 {2,T} +2 N u0 p1 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""121286 +** Thermodynamic properties taken from ** +GRI-MECH Version 3.0 +CAS# : 7727-37-9""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,7.05333e-13,-1.99592e-15,2.30082e-18,-9.27732e-22,25473.7,-0.446683], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,-2.30843e-11,1.61562e-14,-4.73515e-18,4.98197e-22,25473.7,-0.446683], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 7/88 +CAS# : 12385-13-6""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "O2", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78246,-0.00299673,9.8473e-06,-9.6813e-09,3.24373e-12,-1063.94,3.65768], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.28254,0.00148309,-7.57967e-07,2.09471e-10,-2.16718e-14,-1088.46,5.45323], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""TPIS89 +CAS# : 7782-44-7""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "O", + molecule = +""" +multiplicity 3 +1 O u2 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.16827,-0.00327932,6.64306e-06,-6.12807e-09,2.11266e-12,29122.3,2.05193], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.56942,-8.59741e-05,4.19485e-08,-1.00178e-11,1.22834e-15,29217.6,4.78434], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 1/90 +CAS# : 17778-80-2""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "OH", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.12531,-0.00322545,6.52765e-06,-5.79854e-09,2.06237e-12,3381.54,-0.690433], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.86473,0.0010565,-2.59083e-07,3.05219e-11,-1.33196e-15,3718.86,5.70164], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""S 9/01 +** Thermodynamic properties taken from ** +" An optimized kinetic model of H2/CO combustion" +Davis, Joshi, Wang, and Egolfopoulos +Proc. Comb. Inst. 30 (2005) 1283-1292 +CAS# : 3352-57-6""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "H2", + molecule = +""" +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.34433,0.00798052,-1.94782e-05,2.01572e-08,-7.37612e-12,-917.935,0.68301], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.33728,-4.94025e-05,4.99457e-07,-1.79566e-10,2.00255e-14,-950.159,-3.20502], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""TPIS78 +CAS# : 1333-74-0""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "H2O", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.19864,-0.00203643,6.5204e-06,-5.48797e-09,1.77198e-12,-30293.7,-0.849032], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.03399,0.00217692,-1.64073e-07,-9.7042e-11,1.68201e-14,-30004.3,4.96677], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 8/89 +CAS# : 7732-18-5""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "CO2", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {3,D} +3 C u0 p0 c0 {1,D} {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.35677,0.0089846,-7.12356e-06,2.45919e-09,-1.437e-13,-48372,9.90105], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.85746,0.00441437,-2.21481e-06,5.2349e-10,-4.72084e-14,-48759.2,2.27164], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 7/88 +CAS# : 124-38-9""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "HO2", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.3018,-0.00474912,2.11583e-05,-2.42764e-08,9.29225e-12,294.808,3.71666], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.01721,0.00223982,-6.33658e-07,1.14246e-10,-1.07909e-14,111.857,3.7851], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 5/89 +CAS# : 3170-83-0""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "H2O2", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.27611,-0.000542822,1.67336e-05,-2.15771e-08,8.62454e-12,-17702.6,3.43505], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.165,0.00490832,-1.90139e-06,3.71186e-10,-2.87908e-14,-17861.8,2.91616], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 7/88 +CAS# : 7722-84-1""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CO", + molecule = +""" +1 C u0 p1 c-1 {2,T} +2 O u0 p1 c+1 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.57953,-0.000610354,1.01681e-06,9.07006e-10,-9.04424e-13,-14344.1,3.50841], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.71519,0.00206253,-9.98826e-07,2.30053e-10,-2.03648e-14,-14151.9,7.81869], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""TPIS79 +CAS# : 630-08-0""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "HCO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 C u1 p0 c0 {1,D} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.22119,-0.00324393,1.37799e-05,-1.33144e-08,4.33769e-12,3839.56,3.39437], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.77217,0.00495696,-2.48446e-06,5.89162e-10,-5.33509e-14,4011.92,9.79834], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L12/89 +CAS# : 2597-44-6""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "C", + molecule = +""" +1 C u0 p2 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.55424,-0.000321538,7.33792e-07,-7.32235e-10,2.66521e-13,85443.9,4.53131], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.49267,4.79889e-05,-7.24335e-08,3.74291e-11,-4.87278e-15,85451.3,4.8015], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L11/88 +CAS# : 7440-44-0""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CH", + molecule = +""" +multiplicity 4 +1 C u3 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.48982,0.000323836,-1.68899e-06,3.16217e-09,-1.40609e-12,70797.3,2.08401], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.87846,0.000970914,1.44446e-07,-1.30688e-10,1.76079e-14,71012.4,5.48498], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""TPIS79 +CAS# : 3315-37-5""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "T-CH2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76268,0.000968872,2.7949e-06,-3.85091e-09,1.68742e-12,46004,1.56253], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.8741,0.00365639,-1.40895e-06,2.6018e-10,-1.87728e-14,46263.6,6.17119], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L S/93 +CAS# : 2465-56-7""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "CH3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.65718,0.0021266,5.45839e-06,-6.6181e-09,2.46571e-12,16422.7,1.67354], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.97812,0.00579785,-1.97558e-06,3.07298e-10,-1.79174e-14,16509.5,4.72248], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""METHYL IU0702 +** Thermodynamic properties taken from ** + +Alexander Burcat and Branko Ruscic +Ideal Gas Thermochemical Database with updates from Active Thermochemical Tables +; 21 July 2008. +mirrored at +; 21 July 2008. +CAS# : 2229-07-4""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "CH2O", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.79372,-0.00990833,3.7322e-05,-3.79285e-08,1.31773e-11,-14309,0.602813], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.76069,0.0092,-4.42259e-06,1.00641e-09,-8.83856e-14,-13995.8,13.6563], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 8/88 +CAS# : 50-00-0""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "HCCO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {4,S} +2 C u0 p0 c0 {1,D} {3,D} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.25172,0.017655,-2.37291e-05,1.72758e-08,-5.06648e-12,20059.4,12.4904], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.62821,0.00408534,-1.59345e-06,2.86261e-10,-1.94078e-14,19327.2,-3.93026], Tmin=(1000,'K'), Tmax=(4000,'K')), + ], + Tmin = (298,'K'), + Tmax = (4000,'K'), + ), + shortDesc = u"""SRIC91 +CAS# : 51095-15-9""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "C2H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {3,S} +3 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.88966,0.01341,-2.8477e-05,2.94791e-08,-1.09332e-11,66839.4,6.22296], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.16781,0.00475222,-1.83787e-06,3.0419e-10,-1.77233e-14,67121.1,6.63589], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 1/91 +CAS# : 2122-48-7""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "CH2CO", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 O u0 p2 c0 {2,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.13584,0.0181189,-1.73947e-05,9.34398e-09,-2.01458e-12,-7042.92,12.2156], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.5113,0.0090036,-4.1694e-06,9.23346e-10,-7.94838e-14,-7551.05,0.632247], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 5/90 +CAS# : 436-51-4""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "C2H2", + molecule = +""" +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.808681,0.0233616,-3.55172e-05,2.80152e-08,-8.50073e-12,26429,13.9397], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14757,0.00596167,-2.37295e-06,4.67412e-10,-3.61235e-14,25936,-1.23028], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 1/91 +CAS# : 74-86-2""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "S-CH2", + molecule = +""" +1 C u0 p1 c0 {2,S} {3,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1986,-0.00236661,8.23296e-06,-6.68816e-09,1.94315e-12,50496.8,-0.769119], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.29204,0.00465589,-2.01192e-06,4.17906e-10,-3.39716e-14,50926,8.6265], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L S/93 +CAS# : 2465-56-7""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "AR", + molecule = +""" +1 Ar u0 p4 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.5,0,0,0,0,-745.375,4.366], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""120186 +CAS# : 7440-37-1""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "CH3OH", + molecule = +""" +1 O u0 p2 c0 {2,S} {3,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.7154,-0.0152309,6.52441e-05,-7.10807e-08,2.61353e-11,-25642.8,-1.5041], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.78971,0.0140938,-6.36501e-06,1.38171e-09,-1.1706e-13,-25374.9,14.5024], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 8/88 +CAS# : 67-56-1""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "CH2OH", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86389,0.00559672,5.93272e-06,-1.04532e-08,4.36967e-12,-3193.91,5.47302], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.69267,0.00864577,-3.75101e-06,7.87235e-10,-6.48554e-14,-3242.51,5.81043], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""GUNL93 +CAS# : 2597-43-5""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "CH3O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.1062,0.0072166,5.33847e-06,-7.37764e-09,2.07561e-12,978.601,13.1522], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.7708,0.0078715,-2.65638e-06,3.94443e-10,-2.11262e-14,127.833,2.92957], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""121686 +CAS# : 2143-68-2""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "CH4", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.14911,-0.0136622,4.91454e-05,-4.84247e-08,1.66603e-11,-10246.6,-4.63849], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.65326,0.0100263,-3.31661e-06,5.36483e-10,-3.14697e-14,-10009.6,9.90506], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 8/99 +CAS# : 74-82-8""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "CH3O2", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 O u0 p2 c0 {1,S} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +4 H u0 p0 c0 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.76598,-0.00351077,4.54394e-05,-5.66764e-08,2.21591e-11,-482.401,4.76095], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.92506,0.00900195,-3.24254e-06,5.24363e-10,-3.14263e-14,-1532.59,-4.9367], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""PEROXYMETH T04/02 +CAS# : 2143-58-0""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "C2H3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {3,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.21247,0.00151479,2.59209e-05,-3.57658e-08,1.47151e-11,34859.8,8.51054], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.01672,0.0103302,-4.68082e-06,1.01763e-09,-8.62607e-14,34612.9,7.78732], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 2/92 +CAS# : 2669-89-8""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "C2H4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9592,-0.00757052,5.7099e-05,-6.91589e-08,2.69884e-11,5089.78,4.09733], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.03611,0.0146454,-6.71078e-06,1.47223e-09,-1.25706e-13,4939.89,10.3054], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 1/91 +CAS# : 74-85-1""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "C2H5", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,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} +7 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.30647,-0.00418659,4.97143e-05,-5.99127e-08,2.30509e-11,12841.6,4.70721], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.95466,0.0173973,-7.98207e-06,1.75218e-09,-1.49642e-13,12857.5,13.4624], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L12/92 +CAS# : 2025-56-1""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "HCCOH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,T} +2 O u0 p2 c0 {1,S} {4,S} +3 C u0 p0 c0 {1,T} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.24237,0.0310722,-5.08669e-05,4.31371e-08,-1.40146e-11,8031.61,13.8743], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.92383,0.00679236,-2.56586e-06,4.49878e-10,-2.99401e-14,7264.63,-7.60177], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""SRI91 +CAS# : 32038-79-2""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "CH2CHO", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 O u0 p2 c0 {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.09686,0.0220229,-1.44583e-05,3.0078e-09,6.08993e-13,1069.43,19.0095], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.42606,0.01724,-9.77132e-06,2.66556e-09,-2.8212e-13,833.107,12.6039], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Enthalpy of formation from published articles +============================================= +Senosian, Klippenstein & Miller 2006 +CAS# : 6912-06-7 +DfH = 18.74 kJ/mol, Cp = 53.75 J/mol/K, S = 259.50 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "CH3CHO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,D} {2,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.40654,0.0216984,-1.47573e-05,7.30435e-09,-2.09119e-12,-21797.3,17.7513], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.68543,0.0176802,-8.65403e-06,2.03681e-09,-1.87631e-13,-22165.4,11.1636], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Enthalpy of formation taken from experiments +============================================ +CAS# : 75-07-0 +DfH = -170.70 kJ/mol, Cp = 56.05 J/mol/K, S = 263.06 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "H2C2", + molecule = +""" +multiplicity 3 +1 C u2 p0 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.28155,0.00697648,-2.38552e-06,-1.21044e-09,9.81895e-13,48621.8,5.92039], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.27803,0.00475628,-1.6301e-06,2.54628e-10,-1.48864e-14,48316.7,0.640237], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""L12/89 +CAS# : 2143-69-3""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "C2H5O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.494421,0.0271774,-1.65909e-05,5.15204e-09,-6.48497e-13,-3352.53,22.8079], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.46262,0.0209504,-9.39292e-06,1.56441e-09,0,-3839.33,12.8739], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +** Thermodynamic properties taken from ** + +Lawrence Livermore n-Heptane Mechanism - ver 2c +"A Comprehensive Modeling Study of n-Heptane Oxidation" +Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. +Combustion and Flame 114:149-177 (1998). +UCRL-WEB-204236 +Review and release date: May 19, 2004. +CAS# : 2154-50-9""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "N-C3H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.04755,0.0260078,2.35623e-06,-1.95923e-08,9.36801e-12,10632.6,21.1419], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.70404,0.0160415,-5.2816e-06,7.62544e-10,-3.93535e-14,8297.95,-15.4875], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""N-L 9/85 +CAS# : 2143-61-5""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "C2H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.29142,-0.00550154,5.99438e-05,-7.08466e-08,2.68686e-11,-11522.2,2.66682], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.07188,0.0216853,-1.00256e-05,2.21412e-09,-1.90003e-13,-11426.4,15.1156], Tmin=(1000,'K'), Tmax=(3500,'K')), + ], + Tmin = (200,'K'), + Tmax = (3500,'K'), + ), + shortDesc = u"""L 8/88 +CAS# : 74-84-0""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "C3H8", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.933554,0.0264246,6.10597e-06,-2.19775e-08,9.51493e-12,-13958.5,19.2017], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.53414,0.0188722,-6.27185e-06,9.14756e-10,-4.78381e-14,-16467.5,-17.8923], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""L 4/85 +CAS# : 74-98-6""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "C3H6", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.00229262,0.0310261,-1.67152e-05,1.89594e-09,1.24958e-12,1134.37,23.572], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.471698,0.0289513,-1.56602e-05,4.11443e-09,-4.23075e-13,1126.03,21.5237], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 115-07-1 +DfH = 19.70 kJ/mol, Cp = 65.09 J/mol/K, S = 266.77 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "C3H3", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.40299,0.0301773,-3.98449e-05,2.93535e-08,-8.70555e-12,39310.8,15.1528], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.14915,0.00934063,-3.75055e-06,6.90156e-10,-4.60825e-14,38385.5,-7.45345], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 2932-78-7 +DfH = 339.00 kJ/mol, Cp = 62.91 J/mol/K, S = 254.55 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "P-C3H4", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.46175,0.0246027,-1.90219e-05,8.60363e-09,-1.66729e-12,20921,14.9263], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.81461,0.0185524,-9.55027e-06,2.39951e-09,-2.37485e-13,20701.1,8.60605], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 74-99-7 +DfH = 185.40 kJ/mol, Cp = 60.88 J/mol/K, S = 247.91 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "A-C3H4", + molecule = +""" +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} +4 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.368928,0.0289351,-2.44386e-05,1.12547e-08,-2.0304e-12,21758.5,19.5267], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.56129,0.019508,-1.04061e-05,2.70165e-09,-2.75074e-13,21389.4,9.2055], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 463-49-0 +DfH = 190.90 kJ/mol, Cp = 59.10 J/mol/K, S = 243.32 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "S-C3H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u1 p0 c0 {2,D} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.313107,0.031877,-2.5342e-05,1.02999e-08,-1.35302e-12,31376.8,22.3729], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.02509,0.0235513,-1.28255e-05,3.39579e-09,-3.51795e-13,31181.2,14.6653], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Enthalpy of formation evaluated from isodesmic reactions +======================================================== +CAS# : 6067-68-1 +DfH = 271.74 kJ/mol, Cp = 65.12 J/mol/K, S = 271.24 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "N-C4H3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {4,T} +3 C u1 p0 c0 {1,D} {6,S} +4 C u0 p0 c0 {2,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0355175,0.0430509,-5.75729e-05,4.15883e-08,-1.20751e-11,64350.7,24.3817], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.2533,0.0119581,-5.26716e-06,1.09982e-09,-8.84017e-14,62897.8,-10.5283], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 2810-61-9 +DfH = 547.27 kJ/mol, Cp = 72.24 J/mol/K, S = 283.58 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "C2H3CHO", + molecule = +""" +1 O u0 p2 c0 {4,D} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {1,D} {3,S} {8,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 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.292355,0.0354321,-2.94936e-05,1.281e-08,-2.26144e-12,-11652.2,22.8878], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.56155,0.0179296,-8.03465e-06,1.32295e-09,0,-12903.6,-3.47373], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 107-02-8""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "A-C3H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.03516,0.0375043,-3.26381e-05,1.47663e-08,-2.43741e-12,18879.2,27.1451], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.28795,0.0236402,-1.27891e-05,3.36839e-09,-3.47449e-13,18303.4,11.4063], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 1981-80-2 +DfH = 166.1 kJ/mol, Cp = 63.37 J/mol/K, S = 258.61 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "C2O", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,T} +2 O u1 p2 c0 {1,S} +3 C u1 p0 c0 {1,T} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.86278,0.0119701,-1.80851e-05,1.52778e-08,-5.20063e-12,33750.2,8.89759], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.42468,0.00185394,-5.17933e-07,6.77646e-11,-3.53315e-15,33153.7,-3.69608], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""g 8/00 +CAS# : 12071-23-7""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "C4H4", + molecule = +""" +1 C u0 p0 c0 {2,T} {5,S} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,D} {6,S} {7,S} +4 C u0 p0 c0 {2,S} {3,D} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.231343,0.0411814,-4.47624e-05,2.75434e-08,-7.06377e-12,34063.3,24.2662], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.97237,0.019314,-9.81197e-06,2.43005e-09,-2.371e-13,33056.1,-0.623055], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Wheeler, Allen & Schaefer 2004 +CAS# : 687-97-4 +DfH = 295.00 kJ/mol, Cp = 72.70 J/mol/K, S = 278.25 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "C3H2", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,D} {3,D} +2 C u1 p0 c0 {1,D} {4,S} +3 C u1 p0 c0 {1,D} {5,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.52861,0.0177566,-2.54883e-05,2.01675e-08,-6.28545e-12,63541,0.809424], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.67921,0.00385561,-8.2343e-07,-6.18109e-11,2.93114e-14,62913.6,-14.2212], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +** Thermodynamic properties taken from ** + +"Chemical mechanism for high temperature combustion of engine relevant fuels +with emphasis on soot precursors" +G. Blanquart, P. Pepiot-Desjardins, and H. Pitsch +Comb. Flame - Volume 156, Issue 3, March 2009, Pages 588-607 + +Optimized geometries with B3LYP/6-311++G** +Internal decgrees of rotation treated as in JPCA 2007 +DfH : heat of formation at 298K +Cp : heat capacity at 298K +S : entropy at 298K +Enthalpy of formation computed with G3MP2B3 +=========================================== +CAS# : 67152-18-5 +DfH = 544.53 kJ/mol, Cp = 66.85 J/mol/K, S = 257.24 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 51, + label = "C3H2O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {4,T} {5,S} +3 C u0 p0 c0 {1,D} {4,S} {6,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.89402,0.0266301,-2.97185e-05,1.9429e-08,-5.43403e-12,13727.2,15.5182], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.51552,0.0120297,-6.09059e-06,1.48866e-09,-1.42588e-13,12956.8,-2.05439], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 624-67-9 +DfH = 126.79 kJ/mol, Cp = 63.73 J/mol/K, S = 275.12 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 52, + label = "C4H2", + molecule = +""" +1 C u0 p0 c0 {3,T} {5,S} +2 C u0 p0 c0 {4,T} {6,S} +3 C u0 p0 c0 {1,T} {4,S} +4 C u0 p0 c0 {2,T} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.173325,0.0453949,-7.30124e-05,5.95252e-08,-1.87485e-11,54223.9,18.0184], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.7584,0.00378873,3.06142e-07,-6.33655e-10,1.1293e-13,52269.9,-27.9084], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Klippenstein & Miller 2005 +CAS# : 460-12-8 +DfH = 463.59 kJ/mol, Cp = 71.86 J/mol/K, S = 247.64 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 53, + label = "I-C4H3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,T} +4 C u0 p0 c0 {3,T} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.02566,0.0304694,-3.68345e-05,2.60035e-08,-7.62154e-12,58055.2,9.87268], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.29284,0.0121665,-5.50925e-06,1.19291e-09,-1.00493e-13,57196.1,-10.5737], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 63707-54-0 +DfH = 499.15 kJ/mol, Cp = 78.69 J/mol/K, S = 289.13 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 54, + label = "T-C3H5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,D} {7,S} {8,S} +3 C u1 p0 c0 {1,S} {2,D} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.880981,0.0296362,-2.52726e-05,1.43652e-08,-3.89567e-12,29232.1,20.0164], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.15894,0.0204649,-1.00948e-05,2.41157e-09,-2.26535e-13,28735.1,8.93042], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 15552-77-9 +DfH = 254.55 kJ/mol, Cp = 65.05 J/mol/K, S = 273.28 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 55, + label = "C3H5O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,D} {5,S} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.19823,0.030558,-1.8063e-05,4.8615e-09,-4.19855e-13,9582.18,21.5566], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.39075,0.0241302,-1.13651e-05,1.97901e-09,0,9007.57,10.346], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : ???""", + longDesc = +u""" + +""", +) + +entry( + index = 56, + label = "C4H", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,T} +2 C u0 p0 c0 {1,T} {4,S} +3 C u0 p0 c0 {4,T} {5,S} +4 C u0 p0 c0 {2,S} {3,T} +5 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.23559,0.0227092,-3.18443e-05,2.44865e-08,-7.57986e-12,93908.1,7.90671], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.44965,0.00523173,-1.9634e-06,3.00668e-10,-1.16122e-14,93005.2,-12.4961], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Enthalpy of formation computed with G3MP2B3 +=========================================== +CAS# : 53561-65-2 +DfH = 795.24 kJ/mol, Cp = 64.54 J/mol/K, S = 265.22 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 57, + label = "C8H2", + molecule = +""" +1 C u0 p0 c0 {3,T} {9,S} +2 C u0 p0 c0 {4,T} {10,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 C u0 p0 c0 {3,S} {7,T} +6 C u0 p0 c0 {4,S} {8,T} +7 C u0 p0 c0 {5,T} {8,S} +8 C u0 p0 c0 {6,T} {7,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.326702,0.0943329,-0.000172876,1.56817e-07,-5.40488e-11,105392,22.0322], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.3587,0.0108593,-3.91655e-06,6.34107e-10,-3.80413e-14,102367,-55.6747], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T11/07 +CAS# : 6165-96-4""", + longDesc = +u""" + +""", +) + +entry( + index = 58, + label = "C6H2", + molecule = +""" +1 C u0 p0 c0 {3,T} {7,S} +2 C u0 p0 c0 {4,T} {8,S} +3 C u0 p0 c0 {1,T} {5,S} +4 C u0 p0 c0 {2,T} {6,S} +5 C u0 p0 c0 {3,S} {6,T} +6 C u0 p0 c0 {4,S} {5,T} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.541092,0.0745326,-0.000135783,1.22266e-07,-4.18252e-11,82115.1,21.8827], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.5328,0.00877663,-3.13296e-06,5.03718e-10,-3.00719e-14,79784.3,-38.8586], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 3/92 +CAS# : 3161-99-7""", + longDesc = +u""" + +""", +) + +entry( + index = 59, + label = "C4H6", + molecule = +""" +1 C u0 p0 c0 {3,D} {5,S} {6,S} +2 C u0 p0 c0 {4,D} {7,S} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {9,S} +4 C u0 p0 c0 {2,D} {3,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.01336,0.00444627,7.80683e-05,-1.11674e-07,4.60754e-11,11480.7,6.7708], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-8.99531,0.0601715,-4.20058e-05,1.3333e-08,-1.57424e-12,14929.6,71.1867], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Enthalpy of formation from published articles +============================================= +Wheeler, Allen & Schaefer 2004 +CAS# : 106-99-0 +DfH = 111.13 kJ/mol, Cp = 80.72 J/mol/K, S = 278.84 J/mol/K +Hindered Rotor : J. Chem. Phys. 125, 049902 (2006); DOI:10.1063/1.2219449""", + longDesc = +u""" + +""", +) + +entry( + index = 60, + label = "N-C4H5", + molecule = +""" +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 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.1685,0.0479006,-5.12377e-05,3.06244e-08,-7.59907e-12,42278.7,31.163], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.87675,0.0227534,-1.17715e-05,2.95251e-09,-2.91457e-13,41108.1,2.21508], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 86181-68-2 +DfH = 363.04 kJ/mol, Cp = 77.44 J/mol/K, S = 305.68 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 61, + label = "I-C4H5", + molecule = +""" +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 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.331905,0.0440164,-4.2769e-05,2.31284e-08,-5.17172e-12,36751.1,25.6363], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.34644,0.0245761,-1.30954e-05,3.38848e-09,-3.4352e-13,35871,3.29579], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 108179-96-0 +DfH = 318.22 kJ/mol, Cp = 79.53 J/mol/K, S = 292.35 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 62, + label = "A1", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.51558,0.0645453,-4.41403e-05,7.47712e-09,3.10282e-12,9110.31,46.5332], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-0.206241,0.0464122,-2.77654e-05,7.88911e-09,-8.60365e-13,8098.84,20.6567], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +** Thermodynamic properties taken from ** + +"Thermochemical Properties of Polycyclic Aromatic Hydrocarbons (PAH) +from G3MP2B3 Calculations" +G. Blanquart and H. Pitsch +J. Phys. Chem. A 2007, 111, 6510 -6520""", + longDesc = +u""" + +""", +) + +entry( + index = 63, + label = "N-C7H16", + molecule = +""" +1 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {3,S} {6,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,S} {21,S} +7 C u0 p0 c0 {4,S} {6,S} {22,S} {23,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {7,S} +23 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.26836,0.0854356,-5.25347e-05,1.62946e-08,-2.02395e-12,-25658.7,35.3733], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.14079,0.0653079,-2.94828e-05,4.93727e-09,0,-27253.4,2.98196], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 142-82-5""", + longDesc = +u""" + +""", +) + +entry( + index = 64, + label = "C5H11", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {3,S} {6,S} {7,S} +2 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.905256,0.0610633,-4.09492e-05,1.46093e-08,-2.1886e-12,4839.95,32.5575], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.88921,0.0422835,-1.85843e-05,3.04125e-09,0,3434.75,3.43705], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 2672-01-7 or 2492-34-4""", + longDesc = +u""" + +""", +) + +entry( + index = 65, + label = "P-C4H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.43778,0.0478972,-3.14023e-05,1.09786e-08,-1.62011e-12,7689.45,28.6853], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.81812,0.034079,-1.49135e-05,2.43205e-09,0,6659.01,7.30418], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 2492-36-6 or 2348-55-2""", + longDesc = +u""" + +""", +) + +entry( + index = 66, + label = "C7H15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {19,S} {20,S} {21,S} +6 C u0 p0 c0 {4,S} {16,S} {17,S} {18,S} +7 C u1 p0 c0 {3,S} {4,S} {22,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 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0379156,0.0756727,-4.07474e-05,9.32679e-09,-4.92361e-13,-2356.05,33.7322], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.74721,0.0649345,-3.01341e-05,5.17418e-09,0,-3370.18,14.278], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 3356-67-0 or 3474-30-4 or ??? or ???""", + longDesc = +u""" + +""", +) + +entry( + index = 67, + label = "P-C4H8", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.831372,0.0452581,-2.93659e-05,1.0022e-08,-1.43192e-12,-1578.75,29.5084], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.0447,0.0327452,-1.45363e-05,2.39744e-09,0,-2521.78,10.0152], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 106-98-9""", + longDesc = +u""" + +""", +) + +entry( + index = 68, + label = "C5H10", + molecule = +""" +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u0 p0 c0 {5,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {2,S} {4,S} {14,S} {15,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.06223,0.0574218,-3.74487e-05,1.27365e-08,-1.7961e-12,-4465.47,32.274], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.98581,0.041243,-1.8439e-05,3.06155e-09,0,-5701.12,6.85332], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 109-67-1""", + longDesc = +u""" + +""", +) + +entry( + index = 69, + label = "C7H14", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {3,S} {7,D} {21,S} +7 C u0 p0 c0 {5,S} {6,D} {20,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.03027,0.0826324,-5.45514e-05,1.87706e-08,-2.67571e-12,-11514.1,40.2316], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.45858,0.0586158,-2.63089e-05,4.38019e-09,0,-13346.3,2.52376], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 592-76-7 or 14686-13-6""", + longDesc = +u""" + +""", +) + +entry( + index = 70, + label = "C7H15O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {7,S} {16,S} {17,S} +6 C u0 p0 c0 {4,S} {8,S} {18,S} {19,S} +7 C u0 p0 c0 {5,S} {8,S} {20,S} {21,S} +8 C u0 p0 c0 {6,S} {7,S} {22,S} {23,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 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.45919,0.0874465,-5.69015e-05,1.92196e-08,-2.68753e-12,-17823.3,35.6475], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.08995,0.0632469,-2.84622e-05,4.74318e-09,0,-19670.8,-2.36655], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : ??? or ??? or ???""", + longDesc = +u""" + +""", +) + +entry( + index = 71, + label = "C3H7CHO", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 C u0 p0 c0 {5,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.87416,0.041924,-2.35149e-05,6.26914e-09,-6.09444e-13,-27103.2,19.1569], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.99144,0.0353603,-1.61297e-05,2.72103e-09,0,-27635.2,8.43277], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 123-72-8""", + longDesc = +u""" + +""", +) + +entry( + index = 72, + label = "C4H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u1 p0 c0 {1,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.07355,0.00527619,6.23441e-05,-8.54203e-08,3.4589e-11,22461.5,5.60318], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.49074,0.0191057,-6.74371e-06,1.07343e-09,-6.36252e-14,20465.9,-17.4556], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""3butene-1yl T05/04 +CAS# : 2154-62-3""", + longDesc = +u""" + +""", +) + +entry( + index = 73, + label = "C7H13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {2,S} {7,D} {18,S} +7 C u0 p0 c0 {6,D} {19,S} {20,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.01708,0.0808916,-5.43384e-05,1.88066e-08,-2.66059e-12,6811.03,38.9797], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.78336,0.0560948,-2.54855e-05,4.28951e-09,0,4888.52,-0.359537], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : ??? or ???""", + longDesc = +u""" + +""", +) + +entry( + index = 74, + label = "C5H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,D} {6,S} {7,S} +2 C u1 p0 c0 {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {4,S} {13,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.38014,0.0557608,-3.70144e-05,1.26884e-08,-1.78539e-12,12559,32.6441], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.78447,0.0393,-1.78011e-05,2.98594e-09,0,11288.9,6.61027], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 130825-72-8 or ???""", + longDesc = +u""" + +""", +) + +entry( + index = 75, + label = "C4H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.60619,0.0558563,-4.35596e-05,1.70589e-08,-2.65635e-12,4850.9,34.7113], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.2192,0.0310373,-1.47415e-05,2.57806e-09,0,2917.91,-4.77188], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : ???""", + longDesc = +u""" + +""", +) + +entry( + index = 76, + label = "N-C3H7O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.289707,0.0393076,-2.48069e-05,8.07084e-09,-1.07998e-12,-6244.74,25.4388], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.42509,0.0293139,-1.31458e-05,2.188e-09,0,-7015.63,9.63435], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 16499-18-6""", + longDesc = +u""" + +""", +) + +entry( + index = 77, + label = "I-C8H18", + molecule = +""" +1 C u0 p0 c0 {7,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {7,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {8,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +5 C u0 p0 c0 {8,S} {21,S} {22,S} {23,S} +6 C u0 p0 c0 {7,S} {8,S} {24,S} {25,S} +7 C u0 p0 c0 {1,S} {2,S} {6,S} {26,S} +8 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {5,S} +23 H u0 p0 c0 {5,S} +24 H u0 p0 c0 {6,S} +25 H u0 p0 c0 {6,S} +26 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.20869,0.111441,-7.91347e-05,2.92406e-08,-4.43743e-12,-29944.7,44.9522], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.114,0.0718938,-3.25718e-05,5.46437e-09,0,-32958.4,-17.0886], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 540-84-1""", + longDesc = +u""" + +""", +) + +entry( + index = 78, + label = "Y-C7H15", + molecule = +""" +multiplicity 2 +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 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {7,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {7,S} {20,S} {21,S} {22,S} +7 C u1 p0 c0 {2,S} {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {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 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.30897,0.0696136,-3.3115e-05,5.82888e-09,3.54427e-14,-5785.13,24.5658], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.64219,0.0661233,-3.01694e-05,5.07586e-09,0,-6159.69,17.6337], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000""", + longDesc = +u""" + +""", +) + +entry( + index = 79, + label = "I-C4H8", + molecule = +""" +1 C u0 p0 c0 {3,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.938433,0.0390547,-2.16437e-05,5.87267e-09,-6.14435e-13,-3748.18,19.1443], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.86959,0.0329649,-1.46431e-05,2.4163e-09,0,-4226.75,9.3924], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 115-11-7""", + longDesc = +u""" + +""", +) + +entry( + index = 80, + label = "I-C3H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.7133,0.0254262,1.58081e-06,-1.82129e-08,8.82771e-12,7535.81,12.979], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.06337,0.0157449,-5.18239e-06,7.47724e-10,-3.85442e-14,5313.87,-21.9265], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : ??? +CAS# : ??? +CAS# : ??? +** Thermodynamic properties taken from ** + +Lawrence Livermore Iso-Octane Mechanism - ver 2e +Curran, H. J., Gaffuri, P., Pitz, W. J., and Westbrook, C. K. +"A Comprehensive Modeling Study of iso-Octane Oxidation" +Combustion and Flame 129:253-280 (2002). +UCRL-WEB-204236 +Review and release date: May 19, 2004. +CAS# : 2025-55-0""", + longDesc = +u""" + +""", +) + +entry( + index = 81, + label = "T-C4H9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.73729,0.045539,-2.26391e-05,4.56951e-09,-1.55322e-13,4871.39,41.4145], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-1.58632,0.0422348,-1.93281e-05,3.25654e-09,0,4566.08,35.5115], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 1605-73-8""", + longDesc = +u""" + +""", +) + +entry( + index = 82, + label = "C-C8H17", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {3,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {14,S} +4 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {7,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {4,S} {5,S} {6,S} {8,S} +8 C u0 p0 c0 {3,S} {7,S} {24,S} {25,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {8,S} +25 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.097316,0.0892654,-5.12874e-05,1.37641e-08,-1.27788e-12,-8811.47,28.9792], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.37959,0.0727998,-3.3509e-05,5.69649e-09,0,-10220.4,1.09221], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : ???""", + longDesc = +u""" + +""", +) + +entry( + index = 83, + label = "Y-C7H14", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {20,S} {21,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 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.842233,0.0789798,-5.04574e-05,1.68934e-08,-2.37202e-12,-14597.2,31.9096], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.5195,0.0583988,-2.60086e-05,4.29182e-09,0,-16142,-0.0715568], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 2213-32-3 or 762-62-9 or 625-65-0""", + longDesc = +u""" + +""", +) + +entry( + index = 84, + label = "D-C8H17O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {8,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u0 p0 c0 {9,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {9,S} {21,S} {22,S} {23,S} +7 C u0 p0 c0 {8,S} {9,S} {24,S} {25,S} +8 C u0 p0 c0 {2,S} {3,S} {7,S} {26,S} +9 C u0 p0 c0 {4,S} {5,S} {6,S} {7,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 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {6,S} +22 H u0 p0 c0 {6,S} +23 H u0 p0 c0 {6,S} +24 H u0 p0 c0 {7,S} +25 H u0 p0 c0 {7,S} +26 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.80491,0.115185,-8.57614e-05,3.31878e-08,-5.24475e-12,-21941.8,47.1111], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.4791,0.069193,-3.13857e-05,5.27482e-09,0,-25426,-24.7628], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000""", + longDesc = +u""" + +""", +) + +entry( + index = 85, + label = "CH3COCH3", + molecule = +""" +1 O u0 p2 c0 {2,D} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[5.55639,-0.00283864,7.05723e-05,-8.78131e-08,3.40291e-11,-27832.5,2.3196], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.29797,0.0175657,-6.31678e-06,1.02026e-09,-6.10904e-14,-29536.9,-12.7592], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""acetone ATcT A +CAS # 67-64-1""", + longDesc = +u""" + +""", +) + +entry( + index = 86, + label = "I-C4H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u1 p0 c0 {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,D} {10,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.000720882,0.0436496,-3.16386e-05,1.23985e-08,-2.04378e-12,14571.8,23.3234], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.86718,0.0275411,-1.19816e-05,1.93828e-09,0,13412.1,-1.0471], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 15157-95-6""", + longDesc = +u""" + +""", +) + +entry( + index = 87, + label = "X-C7H13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {1,S} {5,D} {18,S} +7 C u1 p0 c0 {5,S} {19,S} {20,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.306783,0.0720691,-4.20234e-05,1.2005e-08,-1.32605e-12,1237.4,28.7285], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.05918,0.0584268,-2.65106e-05,4.4425e-09,0,147.082,6.6447], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000""", + longDesc = +u""" + +""", +) + +entry( + index = 88, + label = "I-C3H5CHO", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 C u0 p0 c0 {5,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {5,S} {8,S} +4 C u0 p0 c0 {5,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,D} {3,S} {4,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.627184,0.046678,-3.74431e-05,1.58331e-08,-2.73952e-12,-15720.3,21.6034], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.19598,0.0249956,-1.10451e-05,1.8092e-09,0,-17289.2,-11.299], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 4170-30-3""", + longDesc = +u""" + +""", +) + +entry( + index = 89, + label = "T-C4H9O", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.770464,0.0581927,-4.36198e-05,1.74942e-08,-2.91836e-12,-13650.3,27.7577], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.29677,0.0348949,-1.53075e-05,2.49416e-09,0,-15339.7,-7.64896], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 3141-58-0 or 26397-42-2""", + longDesc = +u""" + +""", +) + +entry( + index = 90, + label = "I-C4H7O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.74701,0.0407783,-2.4475e-05,7.06503e-09,-7.51571e-13,4869.79,19.4536], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.69209,0.0318285,-1.46589e-05,2.50217e-09,0,4118.02,4.48457], Tmin=(1000,'K'), Tmax=(5000,'K')), + ], + Tmin = (298,'K'), + Tmax = (5000,'K'), + ), + shortDesc = u"""000000 +CAS# : 309966-76-5""", + longDesc = +u""" + +""", +) + +entry( + index = 91, + label = "C5H4CH2", + molecule = +""" +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} {10,S} +4 C u0 p0 c0 {2,D} {5,S} {8,S} +5 C u0 p0 c0 {3,D} {4,S} {9,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {4,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.34008,0.0717284,-6.45824e-05,2.78691e-08,-3.95001e-12,25893.7,47.0844], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.78194,0.0406322,-2.35029e-05,6.51056e-09,-6.96809e-13,24315.6,7.84216], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""FULVENE G3B3 +CAS# : 497-20-1 +DfH = 224.26 kJ/mol, Cp = 91.62 J/mol/K, S = 294.44 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 92, + label = "A1-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u1 p0 c0 {4,B} {5,B} +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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.87655,0.0626806,-4.87402e-05,1.41122e-08,5.18518e-13,39926.9,45.9964], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.38016,0.0404032,-2.42251e-05,6.88723e-09,-7.50961e-13,38697.4,15.5221], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 93, + label = "A1C2H2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {11,S} +7 C u0 p0 c0 {1,S} {8,D} {14,S} +8 C u1 p0 c0 {7,D} {15,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 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.30997,0.0950908,-9.55699e-05,4.96808e-08,-1.01792e-11,45732.9,53.5393], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.98045,0.0469432,-2.67378e-05,7.29778e-09,-7.71093e-13,43286.4,-5.85268], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 94, + label = "A1C2H3", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {13,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {1,S} {8,D} {9,S} +5 C u0 p0 c0 {2,B} {6,B} {10,S} +6 C u0 p0 c0 {5,B} {7,B} {11,S} +7 C u0 p0 c0 {3,B} {6,B} {12,S} +8 C u0 p0 c0 {4,D} {15,S} {16,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 {7,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.385,0.0820365,-5.34462e-05,5.59095e-09,5.61139e-12,16085.8,50.1105], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.540554,0.0617302,-3.73947e-05,1.07047e-08,-1.17305e-12,15041.3,21.4503], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 95, + label = "A1C2H", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {5,B} {12,S} +3 C u0 p0 c0 {1,B} {6,B} {13,S} +4 C u0 p0 c0 {5,B} {6,B} {9,S} +5 C u0 p0 c0 {2,B} {4,B} {10,S} +6 C u0 p0 c0 {3,B} {4,B} {11,S} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {14,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 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.21037,0.0865552,-8.45007e-05,4.21921e-08,-8.16766e-12,35248.9,46.9445], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.8152,0.0440873,-2.52054e-05,6.90275e-09,-7.31379e-13,33027.2,-6.49321], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 96, + label = "A1C2H*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u1 p0 c0 {1,B} {5,B} +7 C u0 p0 c0 {1,S} {8,T} +8 C u0 p0 c0 {7,T} {13,S} +9 H u0 p0 c0 {4,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 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.42758,0.0836669,-8.70106e-05,4.70286e-08,-1.01817e-11,67330.2,44.8118], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.23812,0.0383812,-2.18851e-05,5.97161e-09,-6.30351e-13,64952.8,-11.7513], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 97, + label = "A1C2H3*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {4,S} +2 C u0 p0 c0 {1,B} {5,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {2,B} {8,B} {12,S} +6 C u0 p0 c0 {3,B} {8,B} {13,S} +7 C u0 p0 c0 {4,D} {14,S} {15,S} +8 C u1 p0 c0 {5,B} {6,B} +9 H u0 p0 c0 {4,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} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.36215,0.0867033,-7.54298e-05,3.0114e-08,-3.40681e-12,47781.8,50.7408], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.90115,0.0515894,-3.05081e-05,8.55911e-09,-9.23047e-13,45993.5,5.96931], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 98, + label = "A2-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {10,S} +3 C u0 p0 c0 {1,S} {8,D} {12,S} +4 C u0 p0 c0 {1,D} {6,S} {13,S} +5 C u0 p0 c0 {2,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 C u0 p0 c0 {3,D} {9,S} {11,S} +9 C u0 p0 c0 {8,S} {10,D} {17,S} +10 C u1 p0 c0 {2,S} {9,D} +11 H u0 p0 c0 {8,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} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.02718,0.102925,-8.34272e-05,2.72135e-08,-7.2456e-13,50136.3,60.8902], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.22892,0.0631264,-3.80582e-05,1.08454e-08,-1.18343e-12,47840.1,5.82017], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 99, + label = "A2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,D} {8,S} {13,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {10,D} {17,S} +6 C u0 p0 c0 {2,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 C u0 p0 c0 {4,D} {10,S} {15,S} +10 C u0 p0 c0 {5,D} {9,S} {16,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 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.72435,0.105376,-8.01711e-05,2.18546e-08,1.42067e-12,16658.9,61.9829], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.76826,0.0689144,-4.14322e-05,1.17914e-08,-1.28597e-12,14541.3,10.6258], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 100, + label = "A2*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {2,S} {7,D} {15,S} +5 C u0 p0 c0 {1,D} {9,S} {11,S} +6 C u0 p0 c0 {3,D} {7,S} {13,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 C u0 p0 c0 {2,D} {10,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u1 p0 c0 {8,S} {9,D} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.00769,0.103041,-8.38191e-05,2.76492e-08,-8.88842e-13,49974.1,60.7299], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.29951,0.0630133,-3.7976e-05,1.08181e-08,-1.18008e-12,47665.8,5.41216], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 101, + label = "A2C2H2A", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {2,D} {9,S} {16,S} +7 C u0 p0 c0 {1,D} {10,S} {19,S} +8 C u0 p0 c0 {4,S} {5,D} {14,S} +9 C u0 p0 c0 {6,S} {10,D} {17,S} +10 C u0 p0 c0 {7,S} {9,D} {18,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,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 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.26785,0.135043,-0.000129792,6.2722e-08,-1.16349e-11,56483.3,67.1407], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.53385,0.0687543,-4.0175e-05,1.11481e-08,-1.19062e-12,52758.3,-19.7684], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 102, + label = "A2C2H2B", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {1,D} {5,S} {14,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {2,S} {10,D} {18,S} +9 C u0 p0 c0 {7,D} {10,S} {16,S} +10 C u0 p0 c0 {8,D} {9,S} {17,S} +11 C u0 p0 c0 {3,S} {12,D} {20,S} +12 C u1 p0 c0 {11,D} {21,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 {10,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.38519,0.134826,-0.000128962,6.1448e-08,-1.09467e-11,56372.4,67.9545], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.59341,0.0702777,-4.10738e-05,1.14009e-08,-1.21861e-12,52937.9,-14.4754], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 103, + label = "A2C2HA", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u0 p0 c0 {2,D} {9,S} {16,S} +6 C u0 p0 c0 {1,D} {10,S} {19,S} +7 C u0 p0 c0 {3,D} {8,S} {13,S} +8 C u0 p0 c0 {4,D} {7,S} {14,S} +9 C u0 p0 c0 {5,S} {10,D} {17,S} +10 C u0 p0 c0 {6,S} {9,D} {18,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.23048,0.126053,-0.000117499,5.36791e-08,-8.85462e-12,42374.8,61.0992], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.55691,0.0671073,-3.92896e-05,1.0948e-08,-1.17461e-12,39137.2,-15.7914], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 104, + label = "A2C2HB", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {4,D} {7,S} +3 C u0 p0 c0 {4,S} {8,D} {11,S} +4 C u0 p0 c0 {2,D} {3,S} {19,S} +5 C u0 p0 c0 {1,D} {8,S} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {3,D} {5,S} {13,S} +9 C u0 p0 c0 {6,D} {10,S} {16,S} +10 C u0 p0 c0 {7,D} {9,S} {17,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {20,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {4,S} +20 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.2258,0.126248,-0.000118141,5.43987e-08,-9.12585e-12,42549.5,61.1604], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.639,0.0669336,-3.915e-05,1.09e-08,-1.16866e-12,39294.7,-16.1008], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 105, + label = "A2C2HA*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {8,D} +3 C u0 p0 c0 {2,S} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {15,S} +5 C u0 p0 c0 {3,D} {7,S} {13,S} +6 C u0 p0 c0 {1,D} {9,S} {16,S} +7 C u0 p0 c0 {4,D} {5,S} {14,S} +8 C u0 p0 c0 {2,D} {10,S} {18,S} +9 C u0 p0 c0 {6,S} {10,D} {17,S} +10 C u1 p0 c0 {8,S} {9,D} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.36585,0.122558,-0.000118737,5.7394e-08,-1.05059e-11,76983.7,57.9534], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.8846,0.0615767,-3.60989e-05,1.00593e-08,-1.07868e-12,73626,-21.2171], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 106, + label = "A2C2HB*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {10,D} +3 C u0 p0 c0 {4,S} {9,D} {11,S} +4 C u0 p0 c0 {1,D} {3,S} {17,S} +5 C u0 p0 c0 {1,S} {8,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {5,D} {7,S} {15,S} +9 C u0 p0 c0 {3,D} {10,S} {18,S} +10 C u1 p0 c0 {2,D} {9,S} +11 C u0 p0 c0 {3,S} {12,T} +12 C u0 p0 c0 {11,T} {19,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.35511,0.122525,-0.000118741,5.74311e-08,-1.05233e-11,77335.5,58.0873], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.8879,0.0615504,-3.60749e-05,1.0051e-08,-1.07768e-12,73980.4,-21.0417], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 107, + label = "A2R5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,S} {8,S} {9,D} +4 C u0 p0 c0 {1,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {11,S} {15,S} +8 C u0 p0 c0 {3,S} {11,D} {17,S} +9 C u0 p0 c0 {3,D} {12,S} {18,S} +10 C u0 p0 c0 {4,S} {12,D} {20,S} +11 C u0 p0 c0 {7,S} {8,D} {16,S} +12 C u0 p0 c0 {9,S} {10,D} {19,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 {11,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.5498,0.125537,-0.000103646,3.52989e-08,-1.64508e-12,29442.7,70.2667], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.65433,0.0752647,-4.54865e-05,1.29795e-08,-1.41731e-12,26522.3,0.723303], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 108, + label = "A2R5-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {6,S} {7,D} +3 C u0 p0 c0 {1,D} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {8,S} {11,D} +5 C u0 p0 c0 {3,S} {6,D} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {9,S} {15,S} +8 C u0 p0 c0 {4,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {16,S} +10 C u0 p0 c0 {3,S} {12,D} {18,S} +11 C u0 p0 c0 {4,D} {12,S} {19,S} +12 C u1 p0 c0 {10,D} {11,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} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.79699,0.122277,-0.000104933,3.87946e-08,-3.1629e-12,62484,68.2744], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.90109,0.0698932,-4.24226e-05,1.21346e-08,-1.32684e-12,59439.1,-3.69961], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 109, + label = "A2R5C2H2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,D} {12,S} {18,S} +11 C u0 p0 c0 {4,S} {12,D} {20,S} +12 C u0 p0 c0 {10,S} {11,D} {19,S} +13 C u0 p0 c0 {5,S} {14,D} {22,S} +14 C u1 p0 c0 {13,D} {23,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.79889,0.145401,-0.00012836,5.15869e-08,-6.01742e-12,68709.5,69.3518], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[7.80127,0.0814615,-4.8765e-05,1.38133e-08,-1.5e-12,65087.1,-16.6225], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 110, + label = "A2R5C2H", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {21,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,D} {12,S} {18,S} +11 C u0 p0 c0 {4,S} {12,D} {20,S} +12 C u0 p0 c0 {10,S} {11,D} {19,S} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {22,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.952,0.145414,-0.000139201,6.55033e-08,-1.13837e-11,55399.4,68.302], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[9.29417,0.0737696,-4.35833e-05,1.22154e-08,-1.31549e-12,51411,-25.5651], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 111, + label = "A2R5C2H*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,D} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {6,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {16,S} +9 C u0 p0 c0 {3,S} {8,D} {17,S} +10 C u0 p0 c0 {3,D} {12,S} {19,S} +11 C u0 p0 c0 {4,S} {12,D} {20,S} +12 C u1 p0 c0 {10,S} {11,D} +13 C u0 p0 c0 {5,S} {14,T} +14 C u0 p0 c0 {13,T} {21,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.0909,0.141918,-0.000140371,6.90982e-08,-1.29788e-11,89221.2,65.2159], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[10.6117,0.0682676,-4.04202e-05,1.13372e-08,-1.22096e-12,85115.5,-30.8959], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 112, + label = "P2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {6,B} +3 C u0 p0 c0 {1,B} {9,B} {19,S} +4 C u0 p0 c0 {1,B} {10,B} {20,S} +5 C u0 p0 c0 {2,B} {11,B} {21,S} +6 C u0 p0 c0 {2,B} {12,B} {22,S} +7 C u0 p0 c0 {9,B} {10,B} {13,S} +8 C u0 p0 c0 {11,B} {12,B} {14,S} +9 C u0 p0 c0 {3,B} {7,B} {15,S} +10 C u0 p0 c0 {4,B} {7,B} {16,S} +11 C u0 p0 c0 {5,B} {8,B} {17,S} +12 C u0 p0 c0 {6,B} {8,B} {18,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {10,S} +17 H u0 p0 c0 {11,S} +18 H u0 p0 c0 {12,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {5,S} +22 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-11.9438,0.142163,-0.000133497,6.20506e-08,-1.05767e-11,20193.7,78.1851], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.73687,0.0754659,-4.38685e-05,1.21616e-08,-1.30012e-12,16602.2,-7.75536], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 113, + label = "P2-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,B} {4,B} +2 C u0 p0 c0 {1,S} {5,B} {12,B} +3 C u0 p0 c0 {1,B} {8,B} {19,S} +4 C u0 p0 c0 {1,B} {9,B} {20,S} +5 C u0 p0 c0 {2,B} {6,B} {18,S} +6 C u0 p0 c0 {5,B} {10,B} {14,S} +7 C u0 p0 c0 {8,B} {9,B} {15,S} +8 C u0 p0 c0 {3,B} {7,B} {16,S} +9 C u0 p0 c0 {4,B} {7,B} {17,S} +10 C u0 p0 c0 {6,B} {11,B} {13,S} +11 C u0 p0 c0 {10,B} {12,B} {21,S} +12 C u1 p0 c0 {2,B} {11,B} +13 H u0 p0 c0 {10,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 {5,S} +19 H u0 p0 c0 {3,S} +20 H u0 p0 c0 {4,S} +21 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.50092,0.125211,-9.83718e-05,2.75934e-08,1.67954e-12,52990.3,69.1608], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.9767,0.0779432,-4.74482e-05,1.36376e-08,-1.49858e-12,50296.4,3.31269], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 114, + label = "A3-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {12,D} {16,S} +6 C u0 p0 c0 {3,D} {9,S} {18,S} +7 C u0 p0 c0 {3,S} {10,D} {19,S} +8 C u0 p0 c0 {1,S} {11,D} {22,S} +9 C u0 p0 c0 {4,D} {6,S} {17,S} +10 C u0 p0 c0 {7,D} {11,S} {20,S} +11 C u0 p0 c0 {8,D} {10,S} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {23,S} +14 C u1 p0 c0 {4,S} {13,D} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {11,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.8882,0.141187,-0.000113531,3.59175e-08,-4.50212e-13,57015.9,73.813], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.71265,0.086723,-5.26012e-05,1.5046e-08,-1.64564e-12,53794,-2.69868], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 115, + label = "A3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {10,D} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {8,S} {9,D} +5 C u0 p0 c0 {1,D} {12,S} {17,S} +6 C u0 p0 c0 {3,D} {11,S} {18,S} +7 C u0 p0 c0 {3,S} {8,D} {19,S} +8 C u0 p0 c0 {4,S} {7,D} {20,S} +9 C u0 p0 c0 {4,D} {13,S} {21,S} +10 C u0 p0 c0 {2,D} {14,S} {24,S} +11 C u0 p0 c0 {6,S} {12,D} {15,S} +12 C u0 p0 c0 {5,S} {11,D} {16,S} +13 C u0 p0 c0 {9,S} {14,D} {22,S} +14 C u0 p0 c0 {10,S} {13,D} {23,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {12,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {14,S} +24 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-11.5461,0.143758,-0.000110869,3.1218e-08,1.45975e-12,22168.8,75.4983], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.38726,0.0921886,-5.57287e-05,1.59124e-08,-1.73884e-12,19106.2,2.24294], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 116, + label = "A3*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {9,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 C u0 p0 c0 {1,D} {3,S} {14,S} +5 C u0 p0 c0 {3,S} {12,D} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {17,S} +7 C u0 p0 c0 {2,D} {6,S} {18,S} +8 C u0 p0 c0 {2,S} {10,D} {19,S} +9 C u0 p0 c0 {1,S} {11,D} {22,S} +10 C u0 p0 c0 {8,D} {11,S} {20,S} +11 C u0 p0 c0 {9,D} {10,S} {21,S} +12 C u0 p0 c0 {5,D} {13,S} {15,S} +13 C u0 p0 c0 {12,S} {14,D} {23,S} +14 C u1 p0 c0 {4,S} {13,D} +15 H u0 p0 c0 {12,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 {11,S} +22 H u0 p0 c0 {9,S} +23 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-10.8882,0.141187,-0.000113531,3.59175e-08,-4.50212e-13,57015.9,73.813], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.71265,0.086723,-5.26012e-05,1.5046e-08,-1.64564e-12,53794,-2.69868], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 117, + label = "A3R5-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,S} {6,S} {12,D} +3 C u0 p0 c0 {1,D} {2,S} {11,S} +4 C u0 p0 c0 {1,S} {7,D} {8,S} +5 C u0 p0 c0 {1,S} {9,S} {10,D} +6 C u0 p0 c0 {2,S} {7,S} {14,D} +7 C u0 p0 c0 {4,D} {6,S} {18,S} +8 C u0 p0 c0 {4,S} {9,D} {19,S} +9 C u0 p0 c0 {5,S} {8,D} {20,S} +10 C u0 p0 c0 {5,D} {13,S} {21,S} +11 C u0 p0 c0 {3,S} {13,D} {23,S} +12 C u0 p0 c0 {2,D} {15,S} {17,S} +13 C u0 p0 c0 {10,S} {11,D} {22,S} +14 C u0 p0 c0 {6,D} {16,S} {25,S} +15 C u0 p0 c0 {12,S} {16,D} {24,S} +16 C u1 p0 c0 {14,S} {15,D} +17 H u0 p0 c0 {12,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} +22 H u0 p0 c0 {13,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {15,S} +25 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-12.5419,0.160371,-0.000135029,4.76044e-08,-2.93662e-12,68710.8,80.607], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.47777,0.0933338,-5.68627e-05,1.63047e-08,-1.78567e-12,64749,-12.6769], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 118, + label = "A3R5", + molecule = +""" +1 C u0 p0 c0 {3,S} {4,S} {6,D} +2 C u0 p0 c0 {3,S} {5,S} {11,D} +3 C u0 p0 c0 {1,S} {2,S} {12,D} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u0 p0 c0 {2,S} {7,S} {10,D} +6 C u0 p0 c0 {1,D} {8,S} {13,S} +7 C u0 p0 c0 {4,D} {5,S} {19,S} +8 C u0 p0 c0 {6,S} {9,D} {17,S} +9 C u0 p0 c0 {4,S} {8,D} {18,S} +10 C u0 p0 c0 {5,D} {14,S} {20,S} +11 C u0 p0 c0 {2,D} {15,S} {23,S} +12 C u0 p0 c0 {3,D} {16,S} {24,S} +13 C u0 p0 c0 {6,S} {16,D} {26,S} +14 C u0 p0 c0 {10,S} {15,D} {21,S} +15 C u0 p0 c0 {11,S} {14,D} {22,S} +16 C u0 p0 c0 {12,S} {13,D} {25,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 {14,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {13,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-13.2242,0.162863,-0.000131967,4.24394e-08,-8.53172e-13,34443.1,83.0299], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.07025,0.0989917,-6.014e-05,1.72205e-08,-1.88476e-12,30652.8,-6.7218], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 119, + label = "A4", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,S} {7,S} {8,D} +4 C u0 p0 c0 {2,S} {9,D} {10,S} +5 C u0 p0 c0 {2,S} {11,D} {12,S} +6 C u0 p0 c0 {1,S} {13,S} {14,D} +7 C u0 p0 c0 {3,S} {15,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {19,S} +9 C u0 p0 c0 {4,D} {8,S} {20,S} +10 C u0 p0 c0 {4,S} {16,D} {21,S} +11 C u0 p0 c0 {5,D} {16,S} {23,S} +12 C u0 p0 c0 {5,S} {13,D} {24,S} +13 C u0 p0 c0 {6,S} {12,D} {25,S} +14 C u0 p0 c0 {6,D} {15,S} {26,S} +15 C u0 p0 c0 {7,D} {14,S} {17,S} +16 C u0 p0 c0 {10,D} {11,S} {22,S} +17 H u0 p0 c0 {15,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} +22 H u0 p0 c0 {16,S} +23 H u0 p0 c0 {11,S} +24 H u0 p0 c0 {12,S} +25 H u0 p0 c0 {13,S} +26 H u0 p0 c0 {14,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-13.1524,0.160879,-0.00012772,3.90919e-08,7.43991e-14,24967.4,80.7618], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.5406,0.0998115,-6.06376e-05,1.73575e-08,-1.89902e-12,21275.6,-6.19295], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 120, + label = "A4-", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 C u0 p0 c0 {2,S} {10,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {1,S} {12,S} {15,D} +7 C u0 p0 c0 {5,D} {8,S} {17,S} +8 C u0 p0 c0 {3,D} {7,S} {18,S} +9 C u0 p0 c0 {3,S} {13,D} {19,S} +10 C u0 p0 c0 {4,D} {13,S} {21,S} +11 C u0 p0 c0 {4,S} {12,D} {22,S} +12 C u0 p0 c0 {6,S} {11,D} {23,S} +13 C u0 p0 c0 {9,D} {10,S} {20,S} +14 C u0 p0 c0 {5,S} {16,D} {24,S} +15 C u0 p0 c0 {6,D} {16,S} {25,S} +16 C u1 p0 c0 {14,D} {15,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 {13,S} +21 H u0 p0 c0 {10,S} +22 H u0 p0 c0 {11,S} +23 H u0 p0 c0 {12,S} +24 H u0 p0 c0 {14,S} +25 H u0 p0 c0 {15,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-12.3672,0.157658,-0.000129244,4.2863e-08,-1.54492e-12,62779.8,79.3139], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.85098,0.0943231,-5.74898e-05,1.64859e-08,-1.80542e-12,58957.3,-10.2177], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 121, + label = "A4R5", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {8,D} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {9,D} {11,S} +5 C u0 p0 c0 {3,S} {9,S} {12,D} +6 C u0 p0 c0 {3,S} {13,S} {14,D} +7 C u0 p0 c0 {2,S} {15,D} {16,S} +8 C u0 p0 c0 {1,D} {10,S} {17,S} +9 C u0 p0 c0 {4,D} {5,S} {21,S} +10 C u0 p0 c0 {8,S} {11,D} {19,S} +11 C u0 p0 c0 {4,S} {10,D} {20,S} +12 C u0 p0 c0 {5,D} {18,S} {22,S} +13 C u0 p0 c0 {6,S} {18,D} {24,S} +14 C u0 p0 c0 {6,D} {15,S} {25,S} +15 C u0 p0 c0 {7,D} {14,S} {26,S} +16 C u0 p0 c0 {7,S} {17,D} {27,S} +17 C u0 p0 c0 {8,S} {16,D} {28,S} +18 C u0 p0 c0 {12,S} {13,D} {23,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {12,S} +23 H u0 p0 c0 {18,S} +24 H u0 p0 c0 {13,S} +25 H u0 p0 c0 {14,S} +26 H u0 p0 c0 {15,S} +27 H u0 p0 c0 {16,S} +28 H u0 p0 c0 {17,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-14.7696,0.179658,-0.00014819,4.97722e-08,-2.06437e-12,37846.8,88.8184], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[6.20191,0.106656,-6.50829e-05,1.86776e-08,-2.04647e-12,33443.9,-14.2388], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 122, + label = "FLTN", + molecule = +""" +1 C u0 p0 c0 {4,S} {5,D} {6,S} +2 C u0 p0 c0 {3,S} {5,S} {7,D} +3 C u0 p0 c0 {2,S} {4,S} {8,D} +4 C u0 p0 c0 {1,S} {3,S} {9,D} +5 C u0 p0 c0 {1,D} {2,S} {12,S} +6 C u0 p0 c0 {1,S} {10,S} {11,D} +7 C u0 p0 c0 {2,D} {14,S} {19,S} +8 C u0 p0 c0 {3,D} {13,S} {20,S} +9 C u0 p0 c0 {4,D} {15,S} {21,S} +10 C u0 p0 c0 {6,S} {15,D} {23,S} +11 C u0 p0 c0 {6,D} {16,S} {24,S} +12 C u0 p0 c0 {5,S} {16,D} {26,S} +13 C u0 p0 c0 {8,S} {14,D} {17,S} +14 C u0 p0 c0 {7,S} {13,D} {18,S} +15 C u0 p0 c0 {9,S} {10,D} {22,S} +16 C u0 p0 c0 {11,S} {12,D} {25,S} +17 H u0 p0 c0 {13,S} +18 H u0 p0 c0 {14,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +22 H u0 p0 c0 {15,S} +23 H u0 p0 c0 {10,S} +24 H u0 p0 c0 {11,S} +25 H u0 p0 c0 {16,S} +26 H u0 p0 c0 {12,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-12.9396,0.16032,-0.000126452,3.76049e-08,6.84839e-13,29108.5,81.2529], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.54793,0.099999,-6.08702e-05,1.74529e-08,-1.912e-12,25478,-4.65042], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3""", + longDesc = +u""" + +""", +) + +entry( + index = 123, + label = "C5H6", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,D} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {5,S} {8,S} +4 C u0 p0 c0 {1,D} {5,S} {9,S} +5 C u0 p0 c0 {3,S} {4,S} {10,S} {11,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} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.13691,0.0606953,-4.60553e-05,1.28457e-08,7.41215e-13,15367.6,46.1568], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.230537,0.0409572,-2.41589e-05,6.79763e-09,-7.36374e-13,14377.9,20.2551], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Roy et al. 2001 +CAS# : 542-92-7 +DfH = 134.30 kJ/mol, Cp = 76.66 J/mol/K, S = 274.82 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 124, + label = "C5H5", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +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 {1,S} {4,D} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.37844,0.0972392,-0.000169579,1.51819e-07,-5.12075e-11,30551.5,51.283], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.21465,0.0271835,-1.33173e-05,3.0898e-09,-2.7788e-13,28895.2,-0.0306], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Refitted +Entropy and Heat capacity from Kiefer et al. 2001 +Energy from Tokmakov et al. 2003 +Refitted from 298 to 3000 +CAS# : 2143-53-5 +DfH = 261.50 kJ/mol, Cp = 84.46 J/mol/K, S = 265.55 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 125, + label = "T-C5H5O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u1 p0 c0 {1,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 O u0 p2 c0 {3,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.230436,0.0323226,2.89009e-05,-7.06806e-08,3.34072e-11,5555.47,25.3309], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[12.6065,0.0167471,-6.10976e-06,9.96746e-10,-6.01118e-14,1411.47,-42.6049], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T 4/91 +CAS# : 136936-20-4""", + longDesc = +u""" + +""", +) + +entry( + index = 126, + label = "C5H4O", + molecule = +""" +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,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.64381,0.0614329,-5.92149e-05,2.83233e-08,-5.02726e-12,5468.1,39.8672], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.25345,0.031364,-1.82864e-05,5.08408e-09,-5.44845e-13,3875.8,1.54537], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Wang & Brezinsky 1998 +CAS# : 3177-38-3 +DfH = 55.23 kJ/mol, Cp = 84.18 J/mol/K, S = 291.26 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 127, + label = "S-C5H5O", + molecule = +""" +multiplicity 2 +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 O u1 p2 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.07776,0.0525817,-2.88565e-05,-3.38855e-09,6.33614e-12,25510.5,39.5915], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[8.54053,0.0229895,-9.54376e-06,1.70616e-09,-9.74594e-14,22263.7,-20.8188], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""D 9/97 +CAS# : 136936-19-1""", + longDesc = +u""" + +""", +) + +entry( + index = 128, + label = "C9H8", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {9,B} {16,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {8,B} {15,S} +8 C u0 p0 c0 {7,B} {9,B} {13,S} +9 C u0 p0 c0 {5,B} {8,B} {14,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {9,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.12448,0.0977657,-7.30436e-05,1.88295e-08,1.84033e-12,18659,60.6775], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.1546,0.0654224,-3.92505e-05,1.11569e-08,-1.21593e-12,16816.6,15.3482], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Indene G3B3 +CAS# : 95-13-6 +DfH = 166.08 kJ/mol, Cp = 125.19 J/mol/K, S = 336.40 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 129, + label = "C9H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,B} {7,B} {13,S} +4 C u0 p0 c0 {2,B} {8,B} {14,S} +5 C u1 p0 c0 {2,S} {9,S} {15,S} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {10,S} +8 C u0 p0 c0 {4,B} {7,B} {11,S} +9 C u0 p0 c0 {5,S} {6,D} {12,S} +10 H u0 p0 c0 {7,S} +11 H u0 p0 c0 {8,S} +12 H u0 p0 c0 {9,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-8.73685,0.103422,-9.23423e-05,3.75623e-08,-4.40605e-12,33164.1,62.8218], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.65598,0.0574808,-3.42871e-05,9.70279e-09,-1.05386e-12,30684.3,2.5768], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Indenyl G3B3 +CAS# : 71551-80-9 +DfH = 286.12 kJ/mol, Cp = 123.56 J/mol/K, S = 333.38 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 130, + label = "A1CH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 C u1 p0 c0 {1,S} {13,S} {14,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.07053,0.0835202,-7.417e-05,3.13154e-08,-4.23671e-12,23589.5,50.7932], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.3005,0.0480055,-2.78443e-05,7.72371e-09,-8.27154e-13,21749.9,5.42372], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 2154-56-5 +DfH = 207.00 kJ/mol, Cp = 108.44 J/mol/K, S = 316.61 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 131, + label = "C9H6O", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {6,S} +2 C u0 p0 c0 {1,B} {4,B} {5,S} +3 C u0 p0 c0 {1,B} {7,B} {14,S} +4 C u0 p0 c0 {2,B} {8,B} {15,S} +5 C u0 p0 c0 {2,S} {9,S} {10,D} +6 C u0 p0 c0 {1,S} {9,D} {16,S} +7 C u0 p0 c0 {3,B} {8,B} {11,S} +8 C u0 p0 c0 {4,B} {7,B} {12,S} +9 C u0 p0 c0 {5,S} {6,D} {13,S} +10 O u0 p2 c0 {5,D} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +13 H u0 p0 c0 {9,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.53929,0.0969323,-8.17699e-05,2.96699e-08,-2.24993e-12,6888.84,54.0946], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.65659,0.0570056,-3.43174e-05,9.76177e-09,-1.06334e-12,4578.57,-0.703868], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""Indenone G3B3 +CAS# : +DfH = 69.33 kJ/mol, Cp = 131.93 J/mol/K, S = 352.14 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 132, + label = "O-C6H4", + molecule = +""" +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,D} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {8,S} +5 C u0 p0 c0 {3,D} {6,S} {9,S} +6 C u0 p0 c0 {4,D} {5,S} {10,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.4623,0.0574017,-4.92984e-05,1.9068e-08,-1.95431e-12,52522.4,38.8489], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.98619,0.0337638,-2.00238e-05,5.63854e-09,-6.10004e-13,51223.1,7.44533], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Xu, Wang et al - 6th Internat Conf Chem Kinet NIST 2005 +CAS# : 462-80-6 +DfH = 446.01 kJ/mol, Cp = 81.19 J/mol/K, S = 284.44 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 133, + label = "A1CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.54072,0.0685427,-3.57113e-05,-4.19398e-09,7.4178e-12,4641.21,45.7565], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-1.01117,0.0585302,-3.47595e-05,9.82181e-09,-1.06681e-12,3993.63,28.3611], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 108-88-3 +DfH = 50.00 kJ/mol, Cp = 105.42 J/mol/K, S = 321.87 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 134, + label = "A1OH", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 O u0 p2 c0 {1,S} {13,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 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.56571,0.0660135,-3.92958e-05,-3.62254e-09,8.62416e-12,-13110.1,40.1377], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.933152,0.0506598,-3.17619e-05,9.37559e-09,-1.05294e-12,-13757.5,18.7341], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +** Thermodynamic properties taken from ** + +Optimized geometries with B3LYP/6-311++G** +Internal decgrees of rotation treated as in JPCA 2007 +Guillaume Blanquart + +DfH : heat of formation at 298K +Cp : heat capacity at 298K +S : entropy at 298K +Enthalpy of formation from experiments +====================================== +CAS# : 108-95-2 +DfH = -96.36 kJ/mol, Cp = 104.84 J/mol/K, S = 313.81 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 135, + label = "HOA1CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 O u0 p2 c0 {3,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.49883,0.0691527,-2.88086e-05,-1.72913e-08,1.36327e-11,-17633.6,38.749], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-0.0671722,0.0631867,-3.90768e-05,1.14167e-08,-1.27265e-12,-17855.4,27.2089], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 108-39-4 or 106-44-5 or 95-48-7 +DfH = -130.84 kJ/mol, Cp = 126.57 J/mol/K, S = 369.31 J/mol/K +All isomers lumped into m-methyl-phenol (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 136, + label = "OA1CH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {12,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {11,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 O u1 p2 c0 {7,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.88642,0.078426,-6.20807e-05,2.17167e-08,-1.65779e-12,471.681,44.8068], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.14522,0.0502784,-2.90785e-05,8.02844e-09,-8.55794e-13,-1225.24,5.3349], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : +DfH = 19.06 kJ/mol, Cp = 120.95 J/mol/K, S = 361.48 J/mol/K +All isomers lumped into m-methyl-phenoxy (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 137, + label = "A1CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 O u1 p2 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.75333,0.0785832,-5.57119e-05,1.19665e-08,2.51904e-12,13115.5,49.3044], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.07931,0.0552719,-3.31303e-05,9.40679e-09,-1.02415e-12,11759.9,15.8658], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 26397-37-5 +DfH = 122.42 kJ/mol, Cp = 116.99 J/mol/K, S = 359.90 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 138, + label = "A1CH2OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {14,S} +4 C u0 p0 c0 {2,B} {6,B} {15,S} +5 C u0 p0 c0 {3,B} {7,B} {11,S} +6 C u0 p0 c0 {4,B} {7,B} {12,S} +7 C u0 p0 c0 {5,B} {6,B} {13,S} +8 O u0 p2 c0 {1,S} {16,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} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.8574,0.0238771,8.40508e-05,-1.33986e-07,5.69939e-11,-13795.6,17.3102], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.1623,0.026937,-9.8029e-06,1.59282e-09,-9.57108e-14,-18822.6,-54.7427], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""T10/06 +CAS# : 100-51-6""", + longDesc = +u""" + +""", +) + +entry( + index = 139, + label = "A1CHO", + molecule = +""" +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {11,S} +3 C u0 p0 c0 {1,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {6,B} {8,S} +5 C u0 p0 c0 {3,B} {6,B} {9,S} +6 C u0 p0 c0 {4,B} {5,B} {10,S} +7 C u0 p0 c0 {1,S} {13,D} {14,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 {2,S} +12 H u0 p0 c0 {3,S} +13 O u0 p2 c0 {7,D} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.47171,0.0692892,-4.32604e-05,3.43871e-09,4.8101e-12,-6145.59,41.4094], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.87356,0.0526232,-3.17645e-05,9.06403e-09,-9.90306e-13,-7236.04,14.9787], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 100-52-7 +DfH = -37.20 kJ/mol, Cp = 112.08 J/mol/K, S = 335.94 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 140, + label = "A1O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 O u1 p2 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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.51502,0.0703952,-5.92556e-05,2.1291e-08,-1.45169e-12,5191.73,44.7023], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.39257,0.041738,-2.49837e-05,7.08827e-09,-7.71343e-13,3603.36,6.16401], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Sebbar, Bockhorn, Bozzelli IJCK 2007 +CAS# : 2122-46-5 +DfH = 53.98 kJ/mol, Cp = 97.83 J/mol/K, S = 311.94 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 141, + label = "A1CH3*", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.91657,0.066587,-3.99725e-05,2.04681e-09,4.98559e-12,35424.3,45.1374], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.519781,0.052622,-3.12983e-05,8.84817e-09,-9.61252e-13,34568.2,23.3397], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +Enthalpy of formation evaluated from isodesmic reactions +======================================================== +CAS# : 2396-02-3 +DfH = 306.55 kJ/mol, Cp = 103.82 J/mol/K, S = 340.28 J/mol/K +All isomers lumped into m-methyl-phenyl (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 142, + label = "A1C2H4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {6,B} {7,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 C u0 p0 c0 {4,B} {5,B} {13,S} +8 C u1 p0 c0 {1,S} {16,S} {17,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} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.733299,0.0459053,3.78257e-05,-9.12367e-08,4.2559e-11,26157.3,25.0411], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[16.1327,0.0282904,-1.01802e-05,1.64177e-09,-9.81375e-14,20879.1,-60.0115], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""C6H5C2H4 A11/04 +CAS# : ???""", + longDesc = +u""" + +""", +) + +entry( + index = 143, + label = "A1C2H5", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.24077,0.0359133,7.54222e-05,-1.31904e-07,5.74747e-11,1183.92,22.4682], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[15.6901,0.0323663,-1.16865e-05,1.8899e-09,-1.13202e-13,-4386.7,-60.4442], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""C6H5C2H5 A11/04 +CAS# : 100-41-4""", + longDesc = +u""" + +""", +) + +entry( + index = 144, + label = "C8H9O2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {4,B} {5,B} +4 C u0 p0 c0 {3,B} {7,B} {17,S} +5 C u0 p0 c0 {3,B} {8,B} {18,S} +6 C u0 p0 c0 {7,B} {8,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {5,B} {6,B} {16,S} +9 O u0 p2 c0 {2,S} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 O u1 p2 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.87929,0.0898132,-4.93686e-05,-4.06346e-09,9.57159e-12,18192.2,48.0636], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.74947,0.0733869,-4.43641e-05,1.26916e-08,-1.39034e-12,17112.1,20.2611], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : ?? +DfH = 171.18 kJ/mol, Cp = 153.76 J/mol/K, S = 420.11 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 145, + label = "C8H8OOH", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {6,B} {17,S} +4 C u0 p0 c0 {2,B} {7,B} {18,S} +5 C u0 p0 c0 {6,B} {7,B} {13,S} +6 C u0 p0 c0 {3,B} {5,B} {15,S} +7 C u0 p0 c0 {4,B} {5,B} {16,S} +8 C u1 p0 c0 {1,S} {9,S} {14,S} +9 O u0 p2 c0 {8,S} {10,S} +10 O u0 p2 c0 {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.87929,0.0898132,-4.93686e-05,-4.06346e-09,9.57159e-12,18192.2,48.0636], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.74947,0.0733869,-4.43641e-05,1.26916e-08,-1.39034e-12,17112.1,20.2611], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : ?? +DfH = 171.18 kJ/mol, Cp = 153.76 J/mol/K, S = 420.11 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 146, + label = "OC8H7OOH", + molecule = +""" +1 C u0 p0 c0 {3,B} {4,B} {5,S} +2 C u0 p0 c0 {6,B} {7,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {15,S} +4 C u0 p0 c0 {1,B} {7,B} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {12,S} +6 C u0 p0 c0 {2,B} {3,B} {13,S} +7 C u0 p0 c0 {2,B} {4,B} {14,S} +8 C u0 p0 c0 {5,D} {9,S} {17,S} +9 O u0 p2 c0 {8,S} {11,S} +10 O u0 p2 c0 {2,S} {18,S} +11 O u0 p2 c0 {9,S} {19,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.93577,0.0924901,-6.0973e-05,7.8985e-09,5.41027e-12,-20171.5,39.1784], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.90515,0.0670729,-4.03281e-05,1.14966e-08,-1.25641e-12,-21751.6,0.577312], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : ?? +DfH = -142.66 kJ/mol, Cp = 170.32 J/mol/K, S = 441.46 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 147, + label = "A1CH3CH3", + molecule = +""" +1 C u0 p0 c0 {3,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {1,S} {5,B} {8,B} +4 C u0 p0 c0 {2,S} {6,B} {7,B} +5 C u0 p0 c0 {3,B} {6,B} {15,S} +6 C u0 p0 c0 {4,B} {5,B} {16,S} +7 C u0 p0 c0 {4,B} {8,B} {17,S} +8 C u0 p0 c0 {3,B} {7,B} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.46067,0.0717789,-2.55611e-05,-1.74871e-08,1.22857e-11,162.315,43.6521], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-1.95578,0.0709553,-4.19975e-05,1.18372e-08,-1.2834e-12,-69.1883,35.9161], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 108-38-3 +DfH = 17.18 kJ/mol, Cp = 127.33 J/mol/K, S = 366.41 J/mol/K +All isomers lumped into m-xylene (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 148, + label = "A1CH3CH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {6,B} {7,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {13,S} +5 C u0 p0 c0 {2,B} {7,B} {14,S} +6 C u0 p0 c0 {3,B} {4,B} {12,S} +7 C u0 p0 c0 {3,B} {5,B} {15,S} +8 C u1 p0 c0 {3,S} {16,S} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {6,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 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-5.06172,0.0870708,-6.4575e-05,1.84649e-08,4.97872e-13,19075,49.6831], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[2.36833,0.0603935,-3.50507e-05,9.7281e-09,-1.04236e-12,17634.5,13.5707], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 2348-47-2 +DfH = 173.79 kJ/mol, Cp = 130.21 J/mol/K, S = 366.65 J/mol/K +All isomers lumped into m-xylyl radical (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 149, + label = "A1CH3CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,B} {5,B} +3 C u0 p0 c0 {6,B} {7,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {15,S} +6 C u0 p0 c0 {3,B} {4,B} {13,S} +7 C u0 p0 c0 {3,B} {5,B} {14,S} +8 C u0 p0 c0 {3,S} {16,D} {17,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {8,D} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.28641,0.0720781,-3.23579e-05,-1.04515e-08,9.86066e-12,-10739,39.2086], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[0.922059,0.0650623,-3.90203e-05,1.10867e-08,-1.20786e-12,-11389.6,22.98], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 620-23-5 +DfH = -70.83 kJ/mol, Cp = 134.19 J/mol/K, S = 383.80 J/mol/K +All isomers lumped into m-tolualdehyde (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 150, + label = "A2CH3", + molecule = +""" +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {6,S} {7,D} +5 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {4,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {11,S} {21,S} +9 C u0 p0 c0 {5,S} {6,D} {16,S} +10 C u0 p0 c0 {7,S} {11,D} {19,S} +11 C u0 p0 c0 {8,S} {10,D} {20,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.20789,0.109245,-7.11311e-05,9.43727e-09,6.02816e-12,12140.6,56.817], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[1.43553,0.0812453,-4.85901e-05,1.37796e-08,-1.49925e-12,10403.1,14.2736], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 90-12-0 +DfH = 118.40 kJ/mol, Cp = 160.90 J/mol/K, S = 376.27 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 151, + label = "A1CHOCH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {4,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {9,S} +4 C u0 p0 c0 {2,B} {3,B} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 C u1 p0 c0 {1,S} {14,S} {15,S} +8 C u0 p0 c0 {2,S} {13,D} {16,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 O u0 p2 c0 {8,D} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-3.91655,0.0875543,-7.17107e-05,2.57665e-08,-2.00459e-12,8482.23,44.6893], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.25955,0.054488,-3.20686e-05,8.97678e-09,-9.66804e-13,6615.12,-0.114571], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : ??? +DfH = 88.32 kJ/mol, Cp = 137.09 J/mol/K, S = 378.43 J/mol/K +All isomers lumped into m-tolualdehyde radical (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 152, + label = "A1CHOCHO", + molecule = +""" +1 C u0 p0 c0 {3,B} {6,B} {7,S} +2 C u0 p0 c0 {4,B} {5,B} {8,S} +3 C u0 p0 c0 {1,B} {4,B} {9,S} +4 C u0 p0 c0 {2,B} {3,B} {10,S} +5 C u0 p0 c0 {2,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 C u0 p0 c0 {1,S} {13,D} {15,S} +8 C u0 p0 c0 {2,S} {14,D} {16,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 O u0 p2 c0 {7,D} +14 O u0 p2 c0 {8,D} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.05921,0.0725551,-3.97445e-05,-2.80273e-09,7.22e-12,-20998.3,33.2343], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.92024,0.059001,-3.59225e-05,1.02977e-08,-1.1278e-12,-22080.3,8.20067], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 626-19-7 +DfH = -153.34 kJ/mol, Cp = 141.61 J/mol/K, S = 391.23 J/mol/K +All isomers lumped into m-phthalaldehyde (degeneracy=2.5)""", + longDesc = +u""" + +""", +) + +entry( + index = 153, + label = "A2OH", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {1,D} {10,S} {18,S} +7 C u0 p0 c0 {3,D} {8,S} {12,S} +8 C u0 p0 c0 {4,D} {7,S} {13,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u0 p0 c0 {6,S} {9,D} {17,S} +11 O u0 p2 c0 {3,S} {19,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.08768,0.07681,-1.53593e-05,-4.04658e-08,2.3376e-11,-6290.56,34.3331], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[20.893,0.031056,-1.14408e-05,1.87873e-09,-1.13824e-13,-13588.6,-88.8597], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Naphthol T 7/98 +CAS# : 135-19-3""", + longDesc = +u""" + +""", +) + +entry( + index = 154, + label = "A2CH2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 C u0 p0 c0 {1,D} {10,S} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {13,S} +9 C u0 p0 c0 {6,S} {10,D} {16,S} +10 C u0 p0 c0 {7,S} {9,D} {17,S} +11 C u1 p0 c0 {3,S} {19,S} {20,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-9.3328,0.123841,-0.000108234,4.33682e-08,-5.01788e-12,32514.1,66.2741], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[4.97464,0.0711469,-4.20247e-05,1.18026e-08,-1.27462e-12,29626.8,-3.38252], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 7419-60-5 +DfH = 285.07 kJ/mol, Cp = 158.73 J/mol/K, S = 379.02 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 155, + label = "A2CH2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {3,S} {5,D} +3 C u0 p0 c0 {2,S} {4,S} {8,D} +4 C u0 p0 c0 {3,S} {6,S} {7,D} +5 C u0 p0 c0 {2,D} {9,S} {15,S} +6 C u0 p0 c0 {4,S} {9,D} {17,S} +7 C u0 p0 c0 {4,D} {10,S} {18,S} +8 C u0 p0 c0 {3,D} {11,S} {21,S} +9 C u0 p0 c0 {5,S} {6,D} {16,S} +10 C u0 p0 c0 {7,S} {11,D} {19,S} +11 C u0 p0 c0 {8,S} {10,D} {20,S} +12 O u1 p2 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {11,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-7.78907,0.118258,-8.9261e-05,2.40235e-08,1.63301e-12,24030.6,63.3843], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[3.8886,0.0780883,-4.70476e-05,1.33962e-08,-1.46069e-12,21642.4,6.09699], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : ??? +DfH = 218.04 kJ/mol, Cp = 167.93 J/mol/K, S = 419.98 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 156, + label = "A2CHO", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {1,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {8,S} {12,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {2,D} {9,S} {15,S} +7 C u0 p0 c0 {1,D} {10,S} {18,S} +8 C u0 p0 c0 {4,S} {5,D} {13,S} +9 C u0 p0 c0 {6,S} {10,D} {16,S} +10 C u0 p0 c0 {7,S} {9,D} {17,S} +11 C u0 p0 c0 {3,S} {19,D} {20,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 O u0 p2 c0 {11,D} +20 H u0 p0 c0 {11,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-4.87929,0.0983094,-4.54845e-05,-2.01808e-08,1.77149e-11,1631.9,47.2936], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[-0.555792,0.0873748,-5.61818e-05,1.67233e-08,-1.88093e-12,1034.55,26.3087], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""G3B3 +CAS# : 66-77-3 +DfH = 34.20 kJ/mol, Cp = 166.41 J/mol/K, S = 387.78 J/mol/K""", + longDesc = +u""" + +""", +) + +entry( + index = 157, + label = "A2O", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,D} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {1,D} {9,S} {15,S} +6 C u0 p0 c0 {2,D} {10,S} {18,S} +7 C u0 p0 c0 {3,D} {8,S} {12,S} +8 C u0 p0 c0 {4,D} {7,S} {13,S} +9 C u0 p0 c0 {5,S} {10,D} {16,S} +10 C u0 p0 c0 {6,S} {9,D} {17,S} +11 O u1 p2 c0 {3,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-1.15176,0.0611355,3.20151e-05,-9.94285e-08,4.7999e-11,11405.9,32.5585], Tmin=(200,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[21.0591,0.0282563,-1.03329e-05,1.68867e-09,-1.01975e-13,4091.44,-88.4963], Tmin=(1000,'K'), Tmax=(6000,'K')), + ], + Tmin = (200,'K'), + Tmax = (6000,'K'), + ), + shortDesc = u"""Napththoxy T 7/98 +CAS# : 33490-95-8""", + longDesc = +u""" + +""", +) + +entry( + index = 158, + label = "OC6H4O", + molecule = +""" +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {6,D} +3 C u0 p0 c0 {1,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 {2,D} {5,S} {7,S} +7 C u0 p0 c0 {6,S} {8,D} {11,S} +8 C u0 p0 c0 {3,S} {7,D} {12,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-2.04372,0.0660964,-5.67977e-05,2.24901e-08,-2.6735e-12,-12436.9,34.3096], Tmin=(298,'K'), Tmax=(1000,'K')), + NASAPolynomial(coeffs=[5.7029,0.0385045,-2.28745e-05,6.43292e-09,-6.94258e-13,-14076.9,-3.71425], Tmin=(1000,'K'), Tmax=(3000,'K')), + ], + Tmin = (298,'K'), + Tmax = (3000,'K'), + ), + shortDesc = u"""p-quinone G3B3 +CAS# : 106-51-4 +DfH = -115.90 kJ/mol, Cp = 109.67 J/mol/K, S = 324.95 J/mol/K""", + longDesc = +u""" + +""", +) + From dc69f5d1ae189ff2f52b040c27952f1cb95e6bd4 Mon Sep 17 00:00:00 2001 From: jimchu Date: Wed, 20 Jul 2016 14:36:47 -0400 Subject: [PATCH 2/2] Edit fascella and kislovB libraries from Java into Python form --- .../libraries/fascella/dictionary.txt | 198 +++++++++ .../kinetics/libraries/fascella/reactions.py | 114 +++++ .../kinetics/libraries/kislovB/dictionary.txt | 417 ++++++++++++++++++ input/kinetics/libraries/kislovB/reactions.py | 367 +++++++++++++++ 4 files changed, 1096 insertions(+) create mode 100755 input/kinetics/libraries/fascella/dictionary.txt create mode 100755 input/kinetics/libraries/fascella/reactions.py create mode 100755 input/kinetics/libraries/kislovB/dictionary.txt create mode 100755 input/kinetics/libraries/kislovB/reactions.py diff --git a/input/kinetics/libraries/fascella/dictionary.txt b/input/kinetics/libraries/fascella/dictionary.txt new file mode 100755 index 0000000000..7ce2198ac1 --- /dev/null +++ b/input/kinetics/libraries/fascella/dictionary.txt @@ -0,0 +1,198 @@ +C9H9c4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {1,S} {3,D} {15,S} +5 C u1 p0 c0 {1,S} {8,S} {12,S} +6 C u0 p0 c0 {2,S} {7,D} {13,S} +7 C u0 p0 c0 {6,D} {9,S} {16,S} +8 C u0 p0 c0 {5,S} {9,D} {18,S} +9 C u0 p0 c0 {7,S} {8,D} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,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 {9,S} +18 H u0 p0 c0 {8,S} + +ethyne +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +C9H91 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {6,S} {13,S} +5 C u0 p0 c0 {2,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 C u0 p0 c0 {1,S} {9,D} {17,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +cC5H5 +multiplicity 2 +1 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} + +cC7H7 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,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} {6,S} {11,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 C u0 p0 c0 {4,S} {7,D} {13,S} +7 C u0 p0 c0 {5,S} {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 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +C9H9c5_T +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {2,S} {7,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {1,S} {8,D} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,S} {9,D} {16,S} +8 C u0 p0 c0 {5,D} {9,S} {18,S} +9 C u0 p0 c0 {7,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {8,S} + +C7H7c4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,D} {12,S} +4 C u0 p0 c0 {2,S} {3,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {10,S} +6 C u1 p0 c0 {2,S} {7,S} {11,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} + +C9H9c5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u1 p0 c0 {2,S} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +indene +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {14,S} +7 C u0 p0 c0 {3,B} {9,B} {15,S} +8 C u0 p0 c0 {5,B} {9,B} {16,S} +9 C u0 p0 c0 {7,B} {8,B} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} + +C7H71 +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 C u0 p0 c0 {1,S} {7,D} {13,S} +7 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 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} + +cC9H9 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {3,D} {9,S} {14,S} +6 C u0 p0 c0 {4,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {5,S} {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {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} + diff --git a/input/kinetics/libraries/fascella/reactions.py b/input/kinetics/libraries/fascella/reactions.py new file mode 100755 index 0000000000..7d9be8aee0 --- /dev/null +++ b/input/kinetics/libraries/fascella/reactions.py @@ -0,0 +1,114 @@ + +#!/usr/bin/env python +# encoding: utf-8 + +name = "fascella" +shortDesc = u"All calculations were performed both at the G2MP2* levels of theory. The rate coefficients of the backward reactions were determined through thermodynamic consistence." +longDesc = u""" +Kinetics from: +The Peculiar Kinetics of the Reaction between Acetylene and the Cyclopentadienyl Radical +Simone Fascella, Carlo Cavallotti,* Renato Rota,* and Sergio Carra` +Politecnico di Milano, Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta / CIIRCO +J. Phys. Chem. A 2005, 109, 7546-7557 +a Kinetic parameters are reported in units consistent with kcal, s, mol, and cm. + +""" +entry( + index = 1, + label = "cC5H5 + ethyne <=> C7H71", + degeneracy = 1, + kinetics = Arrhenius(A=(3.2e+11, 'cm^3/(mol*s)'), n=0, Ea=(13.3, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C7H71 = cC5H5 + ethyne 4.20E+15 -1 19.5 0.0 0.0 0.0 +""", +) + +entry( + index = 2, + label = "C7H71 <=> C7H7c4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.1e+12, 's^-1'), n=0, Ea=(13.2, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/cC7H7c4 = C7H71 1.60E+13 0 28.7 0.0 0.0 0.0 +""", +) + +entry( + index = 3, + label = "C7H7c4 <=> cC7H7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+13, 's^-1'), n=0, Ea=(26.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/cC7H7 = C7H7c4 2.70E+13 0 52.9 0.0 0.0 0.0 +""", +) + +entry( + index = 4, + label = "cC7H7 + ethyne <=> C9H91", + degeneracy = 1, + kinetics = Arrhenius(A=(1.2e+12, 'cm^3/(mol*s)'), n=0, Ea=(20.1, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H91 = cC7H7 + ethyne 7.50E+15 -1 20.1 0.0 0.0 0.0 +""", +) + +entry( + index = 5, + label = "C9H91 <=> C9H9c4", + degeneracy = 1, + kinetics = Arrhenius(A=(6.7e+12, 's^-1'), n=0, Ea=(17.1, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H9c4 = C9H91 1.80E+13 0 31.9 0.0 0.0 0.0 +""", +) + +entry( + index = 6, + label = "C9H9c4 <=> cC9H9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+13, 's^-1'), n=0, Ea=(23.5, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/cC9H9 = C9H9c4 2.40E+11 0 25.6 0.0 0.0 0.0 +""", +) + +entry( + index = 7, + label = "cC9H9 <=> C9H9c5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.1e+11, 's^-1'), n=0, Ea=(26.8, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H9c5 = cC9H9 7.70E+12 0 40.5 0.0 0.0 0.0 +""", +) + +entry( + index = 8, + label = "C9H9c5 <=> C9H9c5_T", + degeneracy = 1, + kinetics = Arrhenius(A=(5.9e+12, 's^-1'), n=0, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/C9H9c5_T = C9H9c5 4.10E+12 0 47.8 0.0 0.0 0.0 +""", +) + +entry( + index = 9, + label = "C9H9c5_T <=> indene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.5e+12, 's^-1'), n=0, Ea=(23.7, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/indene + H = C9H9c5_T 5.50E+12 0 11.6 0.0 0.0 0.0 +""", +) + diff --git a/input/kinetics/libraries/kislovB/dictionary.txt b/input/kinetics/libraries/kislovB/dictionary.txt new file mode 100755 index 0000000000..ddb0b25892 --- /dev/null +++ b/input/kinetics/libraries/kislovB/dictionary.txt @@ -0,0 +1,417 @@ +benzene +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {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} + +KislovB1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u0 p0 c0 {3,D} {7,S} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {17,S} +7 C u1 p0 c0 {5,S} {6,S} {16,S} +8 C u0 p0 c0 {2,S} {9,T} +9 C u0 p0 c0 {8,T} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {9,S} + +KislovB2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {2,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u1 p0 c0 {3,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +KislovB3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {5,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u1 p0 c0 {2,S} {6,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +KislovB4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {6,S} {7,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 {3,S} {5,D} {18,S} +7 C u0 p0 c0 {3,S} {9,D} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {6,S} + +KislovB5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {16,S} +5 C u0 p0 c0 {2,D} {7,S} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u1 p0 c0 {5,S} {6,S} {13,S} +8 C u0 p0 c0 {9,D} {17,S} {18,S} +9 C u0 p0 c0 {4,D} {8,D} +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 {7,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} + +methyl +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} + +ethyne +1 C u0 p0 c0 {2,T} {3,S} +2 C u0 p0 c0 {1,T} {4,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {2,S} + +propargyl +multiplicity 2 +1 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +KislovT2 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {12,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {3,B} {5,B} {11,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +KislovT3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {13,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} + +KislovT1 +multiplicity 2 +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 C u0 p0 c0 {1,S} {5,D} {12,S} +4 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} {16,S} +7 C u0 p0 c0 {5,S} {6,D} {15,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 {7,S} +16 H u0 p0 c0 {6,S} + +KislovT4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,D} {17,S} +9 C u1 p0 c0 {8,D} {18,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} + +KislovT5 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {2,S} {7,D} +4 C u0 p0 c0 {1,S} {6,D} {14,S} +5 C u1 p0 c0 {1,S} {8,S} {13,S} +6 C u0 p0 c0 {2,S} {4,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {18,S} +8 C u0 p0 c0 {5,S} {9,D} {16,S} +9 C u0 p0 c0 {7,S} {8,D} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +phenyl +multiplicity 2 +1 C u1 p0 c0 {2,B} {6,B} +2 C u0 p0 c0 {1,B} {3,B} {7,S} +3 C u0 p0 c0 {2,B} {4,B} {8,S} +4 C u0 p0 c0 {3,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {10,S} +6 C u0 p0 c0 {1,B} {5,B} {11,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} + +toluene +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +KislovB12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {12,S} +4 C u0 p0 c0 {3,B} {5,B} {13,S} +5 C u0 p0 c0 {4,B} {6,B} {14,S} +6 C u0 p0 c0 {5,B} {7,B} {15,S} +7 C u1 p0 c0 {2,B} {6,B} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {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 {9,S} + +KislovB13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {8,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {15,S} +6 C u0 p0 c0 {4,B} {7,B} {13,S} +7 C u0 p0 c0 {5,B} {6,B} {14,S} +8 C u0 p0 c0 {3,S} {9,D} {16,S} +9 C u1 p0 c0 {1,S} {8,D} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {8,S} + +KislovB10 +1 C u0 p0 c0 {2,S} {8,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {12,S} +4 C u0 p0 c0 {2,B} {7,B} {16,S} +5 C u0 p0 c0 {3,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 C u0 p0 c0 {4,B} {6,B} {15,S} +8 C u0 p0 c0 {1,S} {9,T} +9 C u0 p0 c0 {8,T} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {9,S} + +KislovB11 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {10,S} +3 C u0 p0 c0 {1,B} {6,B} {14,S} +4 C u0 p0 c0 {2,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {3,B} {5,B} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {15,S} +8 C u0 p0 c0 {9,D} {16,S} {17,S} +9 C u0 p0 c0 {7,D} {8,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} + +KislovB14 +multiplicity 2 +1 C u0 p0 c0 {2,B} {5,S} {8,B} +2 C u0 p0 c0 {1,B} {3,B} {10,S} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {1,S} {9,D} {14,S} +6 C u0 p0 c0 {4,B} {8,B} {13,S} +7 C u0 p0 c0 {9,D} {15,S} {16,S} +8 C u1 p0 c0 {1,B} {6,B} +9 C u0 p0 c0 {5,D} {7,D} +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} + +H2 +1 H u0 p0 c0 {2,S} +2 H u0 p0 c0 {1,S} + +KislovC3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {2,S} {8,D} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u1 p0 c0 {1,S} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {18,S} +8 C u0 p0 c0 {3,D} {9,S} {16,S} +9 C u0 p0 c0 {4,D} {8,S} {17,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {7,S} + +indene +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {6,S} {7,B} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {2,B} {8,B} {13,S} +6 C u0 p0 c0 {3,S} {4,D} {17,S} +7 C u0 p0 c0 {3,B} {9,B} {16,S} +8 C u0 p0 c0 {5,B} {9,B} {14,S} +9 C u0 p0 c0 {7,B} {8,B} {15,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {9,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {6,S} + +methane +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + diff --git a/input/kinetics/libraries/kislovB/reactions.py b/input/kinetics/libraries/kislovB/reactions.py new file mode 100755 index 0000000000..eba1b79dae --- /dev/null +++ b/input/kinetics/libraries/kislovB/reactions.py @@ -0,0 +1,367 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "kislovB" +shortDesc = u"level of theory:Ab initio G3(MP2,CC)//B3LYP" +longDesc = u""" +Kinetics from: +Ab Initio G3-type/Statistical Theory Study of the Formation of Indene in Combustion +Flames. I. Pathways Involving Benzene and Phenyl Radical +V. V. Kislov and A. M. Mebel* +Department of Chemistry and Biochemistry, Florida International UniVersity, Miami, Florida 33199 +Received: October 30, 2006; In Final Form: December 19, 2006 +J. Phys. Chem. A 2007, 111, 3922-3931 +""" +entry( + index = 1, + label = "benzene + methyl <=> KislovT1", + degeneracy = 1, + kinetics = Arrhenius( + A = (2195.14, 'cm^3/(mol*s)'), + n = 2.878, + Ea = (10.9119, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT1 = benzene + methyl 3.19945E+12 0.472 22.4157 0.0 0.0 0.0 +""", +) + +entry( + index = 2, + label = "benzene + methyl <=> phenyl + methane", + degeneracy = 1, + kinetics = Arrhenius( + A = (5151.28, 'cm^3/(mol*s)'), + n = 2.896, + Ea = (15.3076, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/phenyl + methane = benzene + methyl 223.6315877 3.202 6.6208 0.0 0.0 0.0 +""", +) + +entry( + index = 3, + label = "KislovT1 <=> toluene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.21711e+10, 's^-1'), n=0.87, Ea=(25.199, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/toluene + H = KislovT1 2741456.756 1.768 5.8153 0.0 0.0 0.0 +""", +) + +entry( + index = 4, + label = "toluene + H <=> KislovT2 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.15199e+06, 'cm^3/(mol*s)'), + n = 1.985, + Ea = (6.1749, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT2 + H2 = toluene + H 223462.7472 2.3 17.9762 0.0 0.0 0.0 +""", +) + +entry( + index = 5, + label = "toluene + H <=> KislovT3 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.73829e+07, 'cm^3/(mol*s)'), + n = 1.889, + Ea = (15.4607, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT3 + H2 = toluene + H 84626.26852 2.371 5.6916 0.0 0.0 0.0 +""", +) + +entry( + index = 6, + label = "KislovT3 <=> KislovT2", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.71217e+10, 's^-1'), + n = 0.722, + Ea = (41.8779, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT2 = KislovT3 6.80436E+11 0.545 63.4434 0.0 0.0 0.0 +""", +) + +entry( + index = 7, + label = "KislovT2 + ethyne <=> KislovT4", + degeneracy = 1, + kinetics = Arrhenius( + A = (31634.4, 'cm^3/(mol*s)'), + n = 2.479, + Ea = (11.0608, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT4 = KislovT2 + ethyne 1.73148E+12 0.675 27.3222 0.0 0.0 0.0 +""", +) + +entry( + index = 8, + label = "KislovT4 <=> KislovT5", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.25679e+11, 's^-1'), + n = 0.139, + Ea = (13.2335, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT5 = KislovT4 3.80752E+12 0.267 27.8895 0.0 0.0 0.0 +""", +) + +entry( + index = 9, + label = "KislovT5 <=> indene + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.59718e+10, 's^-1'), + n = 0.889, + Ea = (20.8933, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/indene + H = KislovT5 118568332.7 1.554 7.8006 0.0 0.0 0.0 +""", +) + +entry( + index = 10, + label = "benzene + propargyl <=> KislovB1", + degeneracy = 1, + kinetics = Arrhenius( + A = (144.604, 'cm^3/(mol*s)'), + n = 2.951, + Ea = (14.0549, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB1 = benzene + propargyl 3.54302E+12 0.342 15.3527 0.0 0.0 0.0 +""", +) + +entry( + index = 11, + label = "benzene + propargyl <=> KislovB5", + degeneracy = 1, + kinetics = Arrhenius( + A = (312.311, 'cm^3/(mol*s)'), + n = 2.973, + Ea = (16.3956, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB5 = benzene + propargyl 6.83447E+12 0.322 19.1394 0.0 0.0 0.0 +""", +) + +entry( + index = 12, + label = "KislovB1 <=> KislovB2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.48547e+11, 's^-1'), + n = 0.0648, + Ea = (27.9414, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB2 = KislovB1 7.32698E+11 0.548 21.6048 0.0 0.0 0.0 +""", +) + +entry( + index = 13, + label = "KislovB5 <=> KislovB2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.56537e+11, 's^-1'), + n = 0.00935, + Ea = (28.5208, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB2 = KislovB5 7.08205E+11 0.534 20.8399 0.0 0.0 0.0 +""", +) + +entry( + index = 14, + label = "KislovB2 <=> KislovC3", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.52718e+10, 's^-1'), + n = 0.853, + Ea = (47.8482, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovC3 = KislovB2 76000062530 0.663 75.0119 0.0 0.0 0.0 +""", +) + +entry( + index = 15, + label = "KislovC3 <=> KislovT5", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.43776e+10, 's^-1'), + n = 0.625, + Ea = (38.3239, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovT5 = KislovC3 1.33718E+11 0.64 45.7951 0.0 0.0 0.0 +""", +) + +entry( + index = 16, + label = "KislovB2 <=> KislovB3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.23068e+11, 's^-1'), + n = 0.765, + Ea = (55.9411, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB3 = KislovB2 1.27451E+11 0.772 55.5603 0.0 0.0 0.0 +""", +) + +entry( + index = 17, + label = "KislovB3 <=> KislovB4", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.67719e+10, 's^-1'), + n = 0.839, + Ea = (43.6379, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB4 = KislovB3 1.67626E+11 0.707 85.3162 0.0 0.0 0.0 +""", +) + +entry( + index = 18, + label = "KislovB4 <=> indene + H", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.59124e+10, 's^-1'), + n = 0.886, + Ea = (24.9749, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/indene + H = KislovB4 154082695.5 1.5 5.2149 0.0 0.0 0.0 +/commented out because triradical! +/KislovB2 = KislovB6 24624309919 0.964 61.1662 0.0 0.0 0.0 +/KislovB6 = KislovB2 6.18152E+11 0.361 30.0646 0.0 0.0 0.0 +/commented out because triradical! +/KislovB6 = KislovB4 3.66189E+12 0.12 1.4313 0.0 0.0 0.0 +/KislovB4 = KislovB6 2.92872E+11 0.618 73.9642 0.0 0.0 0.0 +""", +) + +entry( + index = 19, + label = "KislovB10 + H <=> KislovB12 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.5395e+07, 'cm^3/(mol*s)'), + n = 1.901, + Ea = (15.4181, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB12 + H2 = KislovB10 + H 84965.45151 2.378 5.602 0.0 0.0 0.0 +""", +) + +entry( + index = 20, + label = "KislovB12 <=> KislovB13", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.53352e+11, 's^-1'), + n = 0.102, + Ea = (13.0485, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB13 = KislovB12 5.2592E+12 0.445 44.9914 0.0 0.0 0.0 +""", +) + +entry( + index = 21, + label = "KislovB11 + H <=> KislovB14 + H2", + degeneracy = 1, + kinetics = Arrhenius( + A = (6.72549e+07, 'cm^3/(mol*s)'), + n = 1.892, + Ea = (16.6195, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB14 + H2 = KislovB11 + H 111524.5472 2.365 5.9931 0.0 0.0 0.0 +""", +) + +entry( + index = 22, + label = "KislovB14 <=> KislovB13", + degeneracy = 1, + kinetics = Arrhenius( + A = (4.43073e+11, 's^-1'), + n = 0.114, + Ea = (15.5791, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/KislovB13 = KislovB14 2.98613E+12 0.474 43.1633 0.0 0.0 0.0 +""", +) +