diff --git a/input/kinetics/libraries/C10H11/dictionary.txt b/input/kinetics/libraries/C10H11/dictionary.txt new file mode 100644 index 0000000000..f13649a900 --- /dev/null +++ b/input/kinetics/libraries/C10H11/dictionary.txt @@ -0,0 +1,1022 @@ +benzene +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +pdt8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} +4 C u0 p0 c0 {2,S} {5,D} {15,S} +5 C u0 p0 c0 {3,S} {4,D} {17,S} +6 C u0 p0 c0 {1,S} {8,D} {16,S} +7 C u1 p0 c0 {2,S} {9,S} {18,S} +8 C u0 p0 c0 {6,D} {12,S} {19,S} +9 C u0 p0 c0 {7,S} {12,D} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 C u0 p0 c0 {8,S} {9,D} {21,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 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {12,S} + +pdt9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +2 C u1 p0 c0 {1,S} {4,S} {13,S} +3 C u0 p0 c0 {1,S} {5,D} {14,S} +4 C u0 p0 c0 {2,S} {6,D} {15,S} +5 C u0 p0 c0 {3,D} {7,S} {16,S} +6 C u0 p0 c0 {4,D} {9,S} {17,S} +7 C u0 p0 c0 {5,S} {10,D} {18,S} +8 C u0 p0 c0 {9,D} {10,S} {21,S} +9 C u0 p0 c0 {6,S} {8,D} {19,S} +10 C u0 p0 c0 {7,D} {8,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} + +pdt7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {14,S} +4 C u0 p0 c0 {2,S} {3,S} {7,S} {13,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {10,D} {19,S} +8 C u1 p0 c0 {3,S} {10,S} {18,S} +9 C u0 p0 c0 {5,S} {6,D} {20,S} +10 C u0 p0 c0 {7,D} {8,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +CPD +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 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} + +INDENYL_ADD3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {2,S} {3,S} {7,D} +5 C u1 p0 c0 {1,S} {2,S} {12,S} +6 C u0 p0 c0 {3,D} {10,S} {13,S} +7 C u0 p0 c0 {4,D} {11,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 C u0 p0 c0 {6,S} {11,D} {15,S} +11 C u0 p0 c0 {7,S} {10,D} {16,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 {10,S} +16 H u0 p0 c0 {11,S} + +INDENYL_ADD2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {7,S} {8,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u0 p0 c0 {2,S} {9,D} {13,S} +7 C u0 p0 c0 {4,S} {5,D} {14,S} +8 C u1 p0 c0 {4,S} {9,S} {15,S} +9 C u0 p0 c0 {6,D} {8,S} {16,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 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +pdt29 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {8,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {5,S} {7,D} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {2,S} {5,D} {16,S} +7 C u0 p0 c0 {4,D} {10,S} {19,S} +8 C u1 p0 c0 {3,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u0 p0 c0 {7,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +pdt28 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {11,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u0 p0 c0 {1,S} {9,D} {18,S} +8 C u0 p0 c0 {4,S} {10,D} {19,S} +9 C u0 p0 c0 {7,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +INDENYL_ADD4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u1 p0 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {2,S} {4,S} {8,D} +6 C u0 p0 c0 {2,D} {3,S} {13,S} +7 C u0 p0 c0 {1,S} {9,D} {14,S} +8 C u0 p0 c0 {5,D} {9,S} {15,S} +9 C u0 p0 c0 {7,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +pdt23 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {7,S} {15,S} +5 C u0 p0 c0 {2,S} {7,D} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {4,S} {5,D} {18,S} +8 C u0 p0 c0 {3,S} {10,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {8,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +pdt22 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {10,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,D} {7,S} {13,S} +6 C u0 p0 c0 {2,S} {9,D} {15,S} +7 C u0 p0 c0 {3,D} {5,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {6,D} {8,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +pdt21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 C u0 p0 c0 {2,S} {10,D} {14,S} +5 C u1 p0 c0 {1,S} {9,S} {13,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {3,D} {10,S} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {5,S} {8,D} {21,S} +10 C u0 p0 c0 {4,D} {7,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +pdt20 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {12,S} +3 C u1 p0 c0 {1,S} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {3,S} {5,D} {15,S} +7 C u0 p0 c0 {4,D} {9,S} {17,S} +8 C u0 p0 c0 {9,D} {10,S} {21,S} +9 C u0 p0 c0 {7,S} {8,D} {16,S} +10 C u0 p0 c0 {8,S} {18,S} {19,S} {20,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {8,S} + +pdt27 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {11,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,S} {9,D} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +7 C u0 p0 c0 {4,S} {8,D} {19,S} +8 C u0 p0 c0 {3,S} {7,D} {15,S} +9 C u0 p0 c0 {4,D} {10,S} {20,S} +10 C u0 p0 c0 {5,D} {9,S} {21,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 {5,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +pdt26 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,D} {10,S} {15,S} +6 C u0 p0 c0 {2,D} {9,S} {16,S} +7 C u0 p0 c0 {3,S} {9,D} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {18,S} +9 C u0 p0 c0 {6,S} {7,D} {19,S} +10 C u0 p0 c0 {5,S} {8,D} {20,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 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +pdt25 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {8,S} {13,S} +3 C u1 p0 c0 {1,S} {5,S} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {7,D} {15,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 C u0 p0 c0 {2,S} {9,D} {14,S} +9 C u0 p0 c0 {8,D} {10,S} {21,S} +10 C u0 p0 c0 {9,S} {18,S} {19,S} {20,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {10,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +pdt24 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {11,S} +4 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {9,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {8,D} {17,S} +7 C u1 p0 c0 {3,S} {12,S} {18,S} +8 C u0 p0 c0 {4,S} {6,D} {19,S} +9 C u0 p0 c0 {5,S} {12,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 C u0 p0 c0 {7,S} {9,D} {21,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {12,S} + +pdt57 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {10,S} +4 C u0 p0 c0 {1,S} {7,D} {12,S} +5 C u1 p0 c0 {2,S} {7,S} {13,S} +6 C u0 p0 c0 {3,S} {11,D} {14,S} +7 C u0 p0 c0 {4,D} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 C u0 p0 c0 {6,D} {15,S} {17,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 C u0 p0 c0 {11,S} {18,D} {19,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {11,S} +18 C u0 p0 c0 {15,D} {20,S} {21,S} +19 H u0 p0 c0 {15,S} +20 H u0 p0 c0 {18,S} +21 H u0 p0 c0 {18,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} + +adductd +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {8,S} {15,S} +5 C u0 p0 c0 {2,S} {9,D} {16,S} +6 C u0 p0 c0 {2,S} {10,D} {17,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {19,S} +9 C u0 p0 c0 {5,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +adducte +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {12,S} +3 C u1 p0 c0 {1,S} {5,S} {13,S} +4 C u0 p0 c0 {1,S} {8,D} {14,S} +5 C u0 p0 c0 {3,S} {8,S} {15,S} {16,S} +6 C u0 p0 c0 {2,S} {9,D} {17,S} +7 C u0 p0 c0 {2,S} {10,D} {18,S} +8 C u0 p0 c0 {4,D} {5,S} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +INDENYL +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u1 p0 c0 {1,S} {7,S} {10,S} +4 C u0 p0 c0 {2,S} {7,D} {11,S} +5 C u0 p0 c0 {1,D} {9,S} {12,S} +6 C u0 p0 c0 {2,D} {8,S} {13,S} +7 C u0 p0 c0 {3,S} {4,D} {14,S} +8 C u0 p0 c0 {6,S} {9,D} {15,S} +9 C u0 p0 c0 {5,S} {8,D} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +pdt35 +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} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,D} {16,S} +6 C u0 p0 c0 {2,S} {5,D} {15,S} +7 C u0 p0 c0 {4,S} {10,D} {18,S} +8 C u0 p0 c0 {2,S} {9,D} {17,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {7,D} {9,S} {19,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 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {9,S} + +pdt37 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {10,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {19,S} +7 C u0 p0 c0 {3,S} {6,D} {17,S} +8 C u0 p0 c0 {2,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {21,S} +10 C u0 p0 c0 {5,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +pdt30 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {7,D} {14,S} +5 C u0 p0 c0 {2,D} {7,S} {15,S} +6 C u0 p0 c0 {3,S} {10,D} {17,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 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {6,D} {9,S} {19,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 {5,S} +16 H u0 p0 c0 {8,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 {9,S} + +CPDyl +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {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} + +pdt32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {12,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {8,D} +4 C u0 p0 c0 {2,S} {6,D} {13,S} +5 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {3,S} {4,D} {15,S} +7 C u1 p0 c0 {1,S} {9,S} {14,S} +8 C u0 p0 c0 {3,D} {10,S} {19,S} +9 C u0 p0 c0 {7,S} {10,D} {20,S} +10 C u0 p0 c0 {8,S} {9,D} {21,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +pdt33 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {3,S} {4,S} {6,D} +3 C u1 p0 c0 {1,S} {2,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {2,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {11,S} {18,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 C u0 p0 c0 {8,S} {16,D} {19,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 C u0 p0 c0 {11,D} {20,S} {21,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {16,S} + +pdt58 +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,S} {8,S} {11,S} {12,S} +3 C u0 p0 c0 {1,D} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u0 p0 c0 {1,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {16,S} +7 C u0 p0 c0 {5,D} {6,S} {17,S} +8 C u1 p0 c0 {2,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {15,D} {19,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 {4,S} +14 H u0 p0 c0 {5,S} +15 C u0 p0 c0 {9,D} {20,S} {21,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {15,S} +21 H u0 p0 c0 {15,S} + +pdt38 +1 C u0 p0 c0 {2,S} {3,S} {7,D} +2 C u0 p0 c0 {1,S} {4,S} {8,D} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,D} {15,S} +6 C u0 p0 c0 {4,S} {5,D} {16,S} +7 C u0 p0 c0 {1,D} {10,S} {17,S} +8 C u0 p0 c0 {2,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {7,S} {9,D} {20,S} +11 H u0 p0 c0 {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 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +pdt39 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {6,D} {7,S} +3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u1 p0 c0 {1,S} {9,S} {14,S} +5 C u0 p0 c0 {6,S} {10,S} {16,S} {17,S} +6 C u0 p0 c0 {2,D} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {10,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {4,S} {8,D} {21,S} +10 C u0 p0 c0 {5,S} {7,D} {20,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 {6,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +pdt18 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {7,S} {13,S} +4 C u0 p0 c0 {2,S} {8,D} {15,S} +5 C u1 p0 c0 {1,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {3,S} {6,D} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {16,D} {19,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 C u0 p0 c0 {9,D} {20,S} {21,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {16,S} + +pdt19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {6,D} +3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {7,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {10,S} {16,S} +6 C u0 p0 c0 {2,D} {9,S} {17,S} +7 C u0 p0 c0 {4,S} {10,D} {20,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {6,S} {8,D} {21,S} +10 C u0 p0 c0 {5,S} {7,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {9,S} + +pdt16 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,D} {14,S} +4 C u1 p0 c0 {1,S} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {15,S} +6 C u0 p0 c0 {1,D} {7,S} {13,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {11,S} {18,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 C u0 p0 c0 {8,S} {16,D} {19,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 C u0 p0 c0 {11,D} {20,S} {21,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {11,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {16,S} + +pdt17 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {8,S} {13,S} {14,S} +4 C u1 p0 c0 {1,S} {7,S} {15,S} +5 C u0 p0 c0 {1,S} {10,D} {16,S} +6 C u0 p0 c0 {2,S} {7,D} {17,S} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {10,S} {21,S} +10 C u0 p0 c0 {5,D} {9,S} {20,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +pdt14 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,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 u1 p0 c0 {1,S} {7,S} {13,S} +5 C u0 p0 c0 {2,D} {6,S} {14,S} +6 C u0 p0 c0 {3,D} {5,S} {15,S} +7 C u0 p0 c0 {4,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {10,S} {18,S} +9 H u0 p0 c0 {1,S} +10 C u0 p0 c0 {8,S} {16,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 C u0 p0 c0 {10,D} {20,S} {21,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {16,S} +21 H u0 p0 c0 {16,S} + +pdt15 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {8,S} {14,S} {15,S} +5 C u1 p0 c0 {1,S} {9,S} {16,S} +6 C u0 p0 c0 {3,S} {9,D} {18,S} +7 C u0 p0 c0 {2,D} {10,S} {17,S} +8 C u0 p0 c0 {4,S} {10,D} {20,S} +9 C u0 p0 c0 {5,S} {6,D} {19,S} +10 C u0 p0 c0 {7,S} {8,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {10,S} + +pdt12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 C u1 p0 c0 {1,S} {5,S} {11,S} +3 C u0 p0 c0 {1,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {7,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 C u0 p0 c0 {4,D} {10,S} {18,S} +9 H u0 p0 c0 {1,S} +10 C u0 p0 c0 {8,S} {17,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 C u0 p0 c0 {10,D} {20,S} {21,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {17,S} +21 H u0 p0 c0 {17,S} + +pdt13 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {3,D} {6,S} {15,S} +8 C u0 p0 c0 {4,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {12,D} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 C u0 p0 c0 {9,D} {19,S} {20,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} +20 H u0 p0 c0 {12,S} + +pdt55 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {7,S} {8,D} +5 C u0 p0 c0 {2,S} {6,D} {16,S} +6 C u0 p0 c0 {3,S} {5,D} {17,S} +7 C u1 p0 c0 {4,S} {10,S} {18,S} +8 C u0 p0 c0 {4,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {7,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} + +pdt11 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {1,S} {9,D} {14,S} +5 C u0 p0 c0 {2,S} {8,D} {15,S} +6 C u0 p0 c0 {3,D} {8,S} {16,S} +7 C u0 p0 c0 {3,S} {10,D} {17,S} +8 C u0 p0 c0 {5,D} {6,S} {18,S} +9 C u0 p0 c0 {4,D} {10,S} {19,S} +10 C u0 p0 c0 {7,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + +INDENE +1 C u0 p0 c0 {2,S} {3,S} {6,D} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 C u0 p0 c0 {1,D} {8,S} {14,S} +7 C u0 p0 c0 {2,D} {9,S} {15,S} +8 C u0 p0 c0 {6,S} {9,D} {17,S} +9 C u0 p0 c0 {7,S} {8,D} {16,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} + +butadieneyl +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u1 p0 c0 {3,D} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} + +pdt10bis +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {12,S} +3 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +4 C u0 p0 c0 {1,S} {10,D} {17,S} +5 C u1 p0 c0 {2,S} {8,S} {15,S} +6 C u0 p0 c0 {2,S} {9,D} {16,S} +7 C u0 p0 c0 {3,S} {8,D} {18,S} +8 C u0 p0 c0 {5,S} {7,D} {19,S} +9 C u0 p0 c0 {6,D} {10,S} {21,S} +10 C u0 p0 c0 {4,D} {9,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {9,S} + +INDENYL_ADD +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {4,S} {5,S} {6,D} +4 C u0 p0 c0 {3,S} {7,D} {9,S} +5 C u1 p0 c0 {1,S} {3,S} {12,S} +6 C u0 p0 c0 {2,S} {3,D} {13,S} +7 C u0 p0 c0 {1,S} {4,D} {14,S} +8 C u0 p0 c0 {2,S} {9,D} {15,S} +9 C u0 p0 c0 {4,S} {8,D} {16,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 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} + +pdt31 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {6,S} {7,D} +4 C u0 p0 c0 {2,S} {6,D} {16,S} +5 C u0 p0 c0 {1,S} {8,D} {14,S} +6 C u0 p0 c0 {3,S} {4,D} {15,S} +7 C u0 p0 c0 {3,D} {9,S} {17,S} +8 C u0 p0 c0 {5,D} {10,S} {18,S} +9 C u0 p0 c0 {7,S} {10,D} {19,S} +10 C u0 p0 c0 {8,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/libraries/C10H11/reactions.py b/input/kinetics/libraries/C10H11/reactions.py new file mode 100644 index 0000000000..ed649a695c --- /dev/null +++ b/input/kinetics/libraries/C10H11/reactions.py @@ -0,0 +1,568 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "C10H11" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "CPD + CPDyl <=> adducte", + degeneracy = 1, + kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.8, Ea=(8.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 2, + label = "CPD + CPDyl <=> adductd", + degeneracy = 1, + kinetics = Arrhenius(A=(288, 'cm^3/(mol*s)'), n=2.74, Ea=(3.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 3, + label = "adductd <=> pdt7", + degeneracy = 1, + kinetics = Arrhenius(A=(1.89e+11, 's^-1'), n=0.29, Ea=(15.4, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts9 +""", +) + +entry( + index = 4, + label = "pdt7 <=> pdt8", + degeneracy = 1, + kinetics = Arrhenius(A=(3.51e+11, 's^-1'), n=0.58, Ea=(29.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 5, + label = "pdt8 <=> pdt9", + degeneracy = 1, + kinetics = Arrhenius(A=(8.39e+10, 's^-1'), n=0.91, Ea=(36.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "pdt9 <=> pdt10bis", + degeneracy = 1, + kinetics = Arrhenius(A=(6.25e+09, 's^-1'), n=0.76, Ea=(6.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "adducte <=> pdt7", + degeneracy = 1, + kinetics = Arrhenius(A=(3.43e+11, 's^-1'), n=0.21, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 8, + label = "pdt11 + H <=> pdt10bis", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.09e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (2.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/pdt10bis = pdt11 + H 2.05E+09 1.47 41.5 0.0 0.0 0.0 +""", +) + +entry( + index = 9, + label = "pdt10bis <=> pdt12", + degeneracy = 1, + kinetics = Arrhenius(A=(8.76e+10, 's^-1'), n=0.78, Ea=(24.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "pdt12 <=> benzene + butadieneyl", + degeneracy = 1, + kinetics = Arrhenius(A=(7.14e+12, 's^-1'), n=0.52, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 11, + label = "pdt13 + H <=> pdt12", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.81e+06, 'cm^3/(mol*s)'), + n = 1.95, + Ea = (5.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/pdt12 = pdt13 + H 1.83E+08 1.53 18.0 0.0 0.0 0.0 +""", +) + +entry( + index = 12, + label = "adductd <=> pdt14", + degeneracy = 1, + kinetics = Arrhenius(A=(1.02e+11, 's^-1'), n=0.85, Ea=(46.1, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts18, BMK/cbsb7 +/adductd = pdt14 1.58E+11 0.80 41.8 0.0 0.0 0.0 +""", +) + +entry( + index = 13, + label = "adductd <=> pdt15", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+08, 's^-1'), n=1.64, Ea=(22.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "pdt15 <=> pdt16", + degeneracy = 1, + kinetics = Arrhenius(A=(5.29e+09, 's^-1'), n=1.04, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ Rate limiting step on BMK, -2 kcal/mol based on CCSD(t)-f12/avdz +""", +) + +entry( + index = 15, + label = "pdt16 <=> pdt17", + degeneracy = 1, + kinetics = Arrhenius(A=(4.36e+10, 's^-1'), n=0.44, Ea=(32.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 16, + label = "pdt17 <=> pdt18", + degeneracy = 1, + kinetics = Arrhenius(A=(5.47e+10, 's^-1'), n=0.79, Ea=(29, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 17, + label = "pdt18 <=> pdt19", + degeneracy = 1, + kinetics = Arrhenius(A=(6.69e+11, 's^-1'), n=0.22, Ea=(40, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "pdt14 <=> pdt16", + degeneracy = 1, + kinetics = Arrhenius(A=(1.28e+08, 's^-1'), n=1.55, Ea=(18.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 19, + label = "pdt14 <=> pdt20", + degeneracy = 1, + kinetics = Arrhenius(A=(0.107, 's^-1'), n=3.67, Ea=(29.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 20, + label = "pdt20 <=> pdt21", + degeneracy = 1, + kinetics = Arrhenius(A=(7.9e+10, 's^-1'), n=0.29, Ea=(21.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 21, + label = "pdt22 + CH3 <=> pdt21", + degeneracy = 1, + kinetics = Arrhenius(A=(2480, 'cm^3/(mol*s)'), n=2.89, Ea=(-0.9, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/pdt21 = pdt22 + CH3 3.02E+11 1.22 46.3 0.0 0.0 0.0 +""", +) + +entry( + index = 22, + label = "pdt14 <=> pdt23", + degeneracy = 1, + kinetics = Arrhenius(A=(1.19e+11, 's^-1'), n=0.08, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 23, + label = "pdt22 <=> INDENE", + degeneracy = 1, + kinetics = Arrhenius(A=(5.2e+09, 's^-1'), n=0.96, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 24, + label = "pdt23 <=> pdt9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.27e+10, 's^-1'), n=1.01, Ea=(40.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 25, + label = "pdt23 <=> pdt30 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.49e+09, 's^-1'), n=1.41, Ea=(38.3, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts31 +""", +) + +entry( + index = 26, + label = "pdt26 + H <=> pdt19", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.09e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (2.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/pdt19 = pdt26 + H 1.16E+10 1.37 42.1 0.0 0.0 0.0 +""", +) + +entry( + index = 27, + label = "pdt18 <=> pdt25", + degeneracy = 1, + kinetics = Arrhenius(A=(250000, 's^-1'), n=1.95, Ea=(24, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 28, + label = "pdt13 + H <=> pdt25", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.4e+08, 'cm^3/(mol*s)'), + n = 1.58, + Ea = (1.6, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/pdt25 = pdt13 + H 3.13E+09 1.40 51.1 0.0 0.0 0.0 +""", +) + +entry( + index = 29, + label = "pdt31 + H <=> pdt8", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.26e+08, 'cm^3/(mol*s)'), + n = 1.63, + Ea = (1.9, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/pdt8 = pdt31 + H 5.25E+08 1.52 40.7 0.0 0.0 0.0 +""", +) + +entry( + index = 30, + label = "pdt17 <=> pdt24", + degeneracy = 1, + kinetics = Arrhenius(A=(2.48e+11, 's^-1'), n=0.26, Ea=(7.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 31, + label = "pdt24 <=> pdt28", + degeneracy = 1, + kinetics = Arrhenius(A=(2.43e+12, 's^-1'), n=0.31, Ea=(18.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 32, + label = "pdt21 <=> pdt27", + degeneracy = 1, + kinetics = Arrhenius(A=(6.07e+06, 's^-1'), n=2, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 33, + label = "INDENE + CH3 <=> pdt27", + degeneracy = 1, + kinetics = Arrhenius(A=(643, 'cm^3/(mol*s)'), n=2.8, Ea=(8.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/pdt27 = INDENE + CH3 1.71E+11 0.86 22.7 0.0 0.0 0.0 +""", +) + +entry( + index = 34, + label = "pdt16 <=> pdt20", + degeneracy = 1, + kinetics = Arrhenius(A=(2.59e+08, 's^-1'), n=1.01, Ea=(26.4, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts41 +""", +) + +entry( + index = 35, + label = "pdt28 <=> pdt29", + degeneracy = 1, + kinetics = Arrhenius(A=(1.67e+09, 's^-1'), n=1.14, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 36, + label = "pdt28 <=> pdt23", + degeneracy = 1, + kinetics = Arrhenius(A=(1.46e+07, 's^-1'), n=1.66, Ea=(31.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 37, + label = "pdt25 <=> pdt32", + degeneracy = 1, + kinetics = Arrhenius(A=(1e+11, 's^-1'), n=0.41, Ea=(32.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 38, + label = "pdt32 <=> pdt22 + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(5.72e+10, 's^-1'), n=1.33, Ea=(51.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 39, + label = "pdt14 <=> pdt33", + degeneracy = 1, + kinetics = Arrhenius(A=(1.18e+07, 's^-1'), n=1.8, Ea=(15.8, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts46 +""", +) + +entry( + index = 40, + label = "pdt33 <=> pdt20", + degeneracy = 1, + kinetics = Arrhenius(A=(2.27e+06, 's^-1'), n=1.5, Ea=(33.7, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts47 +""", +) + +entry( + index = 41, + label = "pdt33 <=> pdt29", + degeneracy = 1, + kinetics = Arrhenius(A=(9.16e+10, 's^-1'), n=0.2, Ea=(24.2, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts48 +""", +) + +entry( + index = 42, + label = "pdt31 + H <=> pdt29", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/ Estimates for ts49 to ts51 are within 50% +/ts49 +""", +) + +entry( + index = 43, + label = "pdt30 + H <=> pdt29", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/ts50 +""", +) + +entry( + index = 44, + label = "pdt35 + H <=> pdt29", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.93e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (1.4, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/ts51 +""", +) + +entry( + index = 45, + label = "pdt10bis <=> pdt37", + degeneracy = 1, + kinetics = Arrhenius(A=(1.83e+08, 's^-1'), n=1.45, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts52 +""", +) + +entry( + index = 46, + label = "pdt38 + H <=> pdt37", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.61e+07, 'cm^3/(mol*s)'), + n = 1.71, + Ea = (4.7, 'kcal/mol'), + T0 = (1, 'K'), + ), + longDesc = +u""" +/pdt37 = pdt38 + H 2.11E+09 1.35 27.3 0.0 0.0 0.0 +""", +) + +entry( + index = 47, + label = "pdt15 <=> pdt39", + degeneracy = 1, + kinetics = Arrhenius(A=(1.18e+08, 's^-1'), n=1.8, Ea=(21.8, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts54 +""", +) + +entry( + index = 48, + label = "pdt39 <=> pdt33", + degeneracy = 1, + kinetics = Arrhenius(A=(9.38e+09, 's^-1'), n=1.08, Ea=(42.3, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts55, BMK/cbsb7 +/pdt39 = pdt33 1.58E+11 0.8 41.8 0.0 0.0 0.0 +""", +) + +entry( + index = 49, + label = "pdt14 <=> pdt57", + degeneracy = 1, + kinetics = Arrhenius(A=(5.51e+11, 's^-1'), n=0.28, Ea=(12.9, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts85 & ts86 +""", +) + +entry( + index = 50, + label = "pdt57 <=> pdt12", + degeneracy = 1, + kinetics = Arrhenius(A=(7.75e+11, 's^-1'), n=0.44, Ea=(18.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 51, + label = "adductd <=> pdt55", + degeneracy = 1, + kinetics = Arrhenius(A=(6.36e+06, 's^-1'), n=1.7, Ea=(31.7, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ts82, 83, 84, 87 +""", +) + +entry( + index = 52, + label = "pdt15 <=> pdt55", + degeneracy = 1, + kinetics = Arrhenius(A=(1.78e+06, 's^-1'), n=1.75, Ea=(25.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 53, + label = "pdt55 <=> pdt58", + degeneracy = 1, + kinetics = Arrhenius(A=(2.02e+11, 's^-1'), n=0.79, Ea=(35.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 54, + label = "pdt58 <=> pdt20", + degeneracy = 1, + kinetics = Arrhenius(A=(1.04e+07, 's^-1'), n=1.61, Ea=(27.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 55, + label = "INDENYL <=> INDENYL_ADD", + degeneracy = 1, + kinetics = Arrhenius(A=(1e-11, 's^-1'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/Block indenyl to odd products +""", +) + +entry( + index = 56, + label = "INDENYL <=> INDENYL_ADD2", + degeneracy = 1, + kinetics = Arrhenius(A=(1e-11, 's^-1'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 57, + label = "INDENYL <=> INDENYL_ADD3", + degeneracy = 1, + kinetics = Arrhenius(A=(1e-11, 's^-1'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 58, + label = "INDENYL <=> INDENYL_ADD4", + degeneracy = 1, + kinetics = Arrhenius(A=(1e-11, 's^-1'), n=0, Ea=(0, 'kcal/mol'), T0=(1, 'K')), +) + diff --git a/input/kinetics/libraries/C3/dictionary.txt b/input/kinetics/libraries/C3/dictionary.txt new file mode 100644 index 0000000000..9e23637863 --- /dev/null +++ b/input/kinetics/libraries/C3/dictionary.txt @@ -0,0 +1,659 @@ +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,T} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 C u0 p0 c0 {1,T} {6,S} +6 H u0 p0 c0 {5,S} + +prod_30 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {5,S} {6,D} +4 C u1 p0 c0 {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {3,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +prod_33 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u1 p0 c0 {2,S} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +CPD +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {1,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} + +aC3H5 +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 u1 p0 c0 {2,S} {7,S} {8,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} + +meCPDyl +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +prod_22 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {2,S} {4,D} {12,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +prod_29 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u1 p0 c0 {1,S} {7,D} +4 C u0 p0 c0 {2,S} {10,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 C u0 p0 c0 {3,D} {11,S} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 C u0 p0 c0 {4,T} {13,S} +11 H u0 p0 c0 {7,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {10,S} + +prod_28 +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u1 p0 c0 {1,S} {5,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} + +C3H4a +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {4,S} {5,S} +3 C u0 p0 c0 {1,D} {6,S} {7,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} + +BD2YL +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,D} {7,S} +4 C u0 p0 c0 {3,D} {8,S} {9,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} + +prod_23 +multiplicity 2 +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 C u0 p0 c0 {1,S} {8,T} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 C u1 p0 c0 {2,D} {9,S} +7 H u0 p0 c0 {2,S} +8 C u0 p0 c0 {3,T} {10,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {8,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +prod_21 +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} {10,S} {11,S} +5 C u1 p0 c0 {3,D} {12,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +prod_20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u1 p0 c0 {3,S} {14,D} +6 C u0 p0 c0 {1,D} {15,S} {16,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 C u0 p0 c0 {5,D} {17,S} {18,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {14,S} +18 H u0 p0 c0 {14,S} + +prod_27 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,D} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {12,T} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 C u1 p0 c0 {1,D} {11,S} +11 H u0 p0 c0 {10,S} +12 C u0 p0 c0 {4,T} {13,S} +13 H u0 p0 c0 {12,S} + +prod_26 +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {5,S} +4 C u0 p0 c0 {3,S} {6,D} {10,S} +5 C u0 p0 c0 {3,S} {11,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {4,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} + +prod_25 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 C u1 p0 c0 {2,D} {3,S} +5 C u0 p0 c0 {1,S} {9,T} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 C u0 p0 c0 {5,T} {13,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 {9,S} + +prod_24 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {5,S} {9,S} +4 C u1 p0 c0 {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {10,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 {3,S} +10 H u0 p0 c0 {5,S} + +prod_1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,D} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {8,D} {9,S} +4 C u0 p0 c0 {1,D} {10,S} {11,S} +5 C u1 p0 c0 {1,S} {12,S} {13,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 C u0 p0 c0 {3,D} {14,S} {15,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +prod_2 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {6,D} +5 C u1 p0 c0 {2,S} {3,S} {11,S} +6 C u0 p0 c0 {4,D} {14,S} {15,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,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 {6,S} + +prod_3 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} + +prod_4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +2 C u0 p0 c0 {3,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +4 C u1 p0 c0 {1,S} {2,S} {6,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u0 p0 c0 {4,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {5,D} {17,S} {18,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 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} + +prod_5 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {5,D} {6,S} {12,S} +4 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {1,S} {3,D} {4,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {16,S} {17,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +prod_6 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,D} +2 C u0 p0 c0 {3,S} {8,D} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {6,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 C u0 p0 c0 {1,D} {13,S} {14,S} +8 C u0 p0 c0 {2,D} {15,S} {16,S} +9 C u1 p0 c0 {2,S} {17,S} {18,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {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 {9,S} +18 H u0 p0 c0 {9,S} + +prod_7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {6,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {14,S} {15,S} +6 C u1 p0 c0 {2,D} {4,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +prod_8 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,D} {6,S} +2 C u1 p0 c0 {3,S} {4,S} {15,S} +3 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {8,S} +5 C u0 p0 c0 {1,D} {3,S} {14,S} +6 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {2,S} + +prod_9 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {4,S} +3 C u0 p0 c0 {2,D} {6,S} {10,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {6,D} {9,S} +6 C u0 p0 c0 {3,S} {5,D} {11,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,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 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,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} + +iC4H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {4,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {8,S} {9,S} +4 C u1 p0 c0 {1,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} + +C3H4p +1 C u0 p0 c0 {2,S} {6,T} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 C u0 p0 c0 {1,T} {7,S} +7 H u0 p0 c0 {6,S} + +prod_12 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {1,S} {5,D} {7,S} +4 C u0 p0 c0 {2,D} {5,S} {10,S} +5 C u0 p0 c0 {3,D} {4,S} {11,S} +6 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} + +prod_13 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {8,S} +4 C u0 p0 c0 {1,D} {9,S} {10,S} +5 C u0 p0 c0 {2,D} {11,S} {12,S} +6 C u1 p0 c0 {2,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +prod_10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,D} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {13,S} +4 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +5 C u1 p0 c0 {3,D} {9,S} +6 C u0 p0 c0 {1,D} {14,S} {15,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {9,S} + +prod_11 +multiplicity 2 +1 C u1 p0 c0 {3,S} {4,S} {7,S} +2 C u0 p0 c0 {4,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +5 C u0 p0 c0 {2,D} {3,S} {18,S} +6 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +7 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +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 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {5,S} + +prod_16 +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,D} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {5,D} +3 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,D} {8,S} +5 C u0 p0 c0 {2,D} {10,S} {11,S} +6 C u0 p0 c0 {4,D} {12,S} {13,S} +7 C u1 p0 c0 {1,D} {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} + +prod_17 +multiplicity 2 +1 C u1 p0 c0 {3,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {4,S} {7,D} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {14,S} +5 C u0 p0 c0 {1,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +7 C u0 p0 c0 {2,D} {15,S} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +prod_14 +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} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,S} {7,D} +5 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +prod_15 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,D} +3 C u0 p0 c0 {2,S} {4,S} {7,D} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u0 p0 c0 {2,D} {12,S} {13,S} +7 C u0 p0 c0 {3,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +prod_18 +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,D} {13,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u0 p0 c0 {1,D} {2,S} {8,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {2,D} {14,S} {15,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} + +prod_19 +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,D} {11,S} +4 C u1 p0 c0 {2,S} {10,D} +5 C u0 p0 c0 {3,D} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 C u0 p0 c0 {4,D} {14,S} {15,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {10,S} + +CPDyl +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u1 p0 c0 {1,S} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + diff --git a/input/kinetics/libraries/C3/reactions.py b/input/kinetics/libraries/C3/reactions.py new file mode 100644 index 0000000000..eb10b61db3 --- /dev/null +++ b/input/kinetics/libraries/C3/reactions.py @@ -0,0 +1,288 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "C3" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "aC3H5 + C3H4a <=> prod_1", + degeneracy = 1, + kinetics = Arrhenius(A=(42, 'cm^3/(mol*s)'), n=3.27, Ea=(11, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 2, + label = "prod_1 <=> prod_2", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+09, 's^-1'), n=0.63, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 3, + label = "prod_2 <=> prod_3 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.93e+09, 's^-1'), n=1.27, Ea=(31, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 4, + label = "C3H4a + iC4H7 <=> prod_6", + degeneracy = 1, + kinetics = Arrhenius(A=(18.6, 'cm^3/(mol*s)'), n=3, Ea=(9.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 5, + label = "prod_6 <=> prod_4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+11, 's^-1'), n=0.2, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "prod_4 <=> prod_5 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.37e+08, 's^-1'), n=1.3, Ea=(29.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "C3H4p + aC3H5 <=> prod_7", + degeneracy = 1, + kinetics = Arrhenius( + A = (267000, 'cm^3/(mol*s)'), + n = 2.15, + Ea = (12.3, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 8, + label = "prod_7 <=> prod_8", + degeneracy = 1, + kinetics = Arrhenius(A=(2.53e+07, 's^-1'), n=1.05, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "prod_8 <=> prod_9 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(7.99e+10, 's^-1'), n=1, Ea=(32.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "C3H4p + iC4H7 <=> prod_10", + degeneracy = 1, + kinetics = Arrhenius(A=(121, 'cm^3/(mol*s)'), n=2.9, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 11, + label = "prod_10 <=> prod_11", + degeneracy = 1, + kinetics = Arrhenius(A=(9.6e+10, 's^-1'), n=0.2, Ea=(9.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 12, + label = "prod_11 <=> prod_12 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(2.77e+09, 's^-1'), n=1.4, Ea=(32, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 13, + label = "C3H4a + BD2YL <=> prod_13", + degeneracy = 1, + kinetics = Arrhenius(A=(128, 'cm^3/(mol*s)'), n=3.05, Ea=(7.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "prod_13 <=> prod_14", + degeneracy = 1, + kinetics = Arrhenius(A=(1.21e+11, 's^-1'), n=0.34, Ea=(21.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 15, + label = "prod_14 <=> prod_15 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4e+10, 's^-1'), n=1.27, Ea=(44.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 16, + label = "C3H4p + BD2YL <=> prod_16", + degeneracy = 1, + kinetics = Arrhenius(A=(1900, 'cm^3/(mol*s)'), n=2.92, Ea=(8.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 17, + label = "prod_16 <=> prod_17", + degeneracy = 1, + kinetics = Arrhenius(A=(8.9e+10, 's^-1'), n=0.33, Ea=(6.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "prod_17 <=> prod_18 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(6.47e+10, 's^-1'), n=1.22, Ea=(45.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 19, + label = "aC3H5 + C3H4a <=> prod_19", + degeneracy = 1, + kinetics = Arrhenius(A=(3960, 'cm^3/(mol*s)'), n=2.65, Ea=(11.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 20, + label = "prod_19 <=> prod_2", + degeneracy = 1, + kinetics = Arrhenius(A=(9.47e+07, 's^-1'), n=0.85, Ea=(10.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 21, + label = "C3H4a + iC4H7 <=> prod_20", + degeneracy = 1, + kinetics = Arrhenius(A=(37, 'cm^3/(mol*s)'), n=2.89, Ea=(9.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 22, + label = "prod_20 <=> prod_4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.6e+11, 's^-1'), n=0.27, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 23, + label = "aC3H5 + C2H2 <=> prod_21", + degeneracy = 1, + kinetics = Arrhenius( + A = (238000, 'cm^3/(mol*s)'), + n = 2.26, + Ea = (12.3, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 24, + label = "prod_21 <=> prod_22", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e+09, 's^-1'), n=0.62, Ea=(9.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 25, + label = "prod_22 <=> CPD + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.19e+09, 's^-1'), n=1.37, Ea=(31.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 26, + label = "C3H3 + C2H2 <=> prod_23", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.27e+06, 'cm^3/(mol*s)'), + n = 2.15, + Ea = (10.4, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 27, + label = "prod_23 <=> prod_24", + degeneracy = 1, + kinetics = Arrhenius(A=(2.88e+10, 's^-1'), n=0.31, Ea=(12.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 28, + label = "prod_24 <=> CPDyl", + degeneracy = 1, + kinetics = Arrhenius(A=(1.15e+10, 's^-1'), n=0.98, Ea=(26.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 29, + label = "C3H3 + C3H4p <=> prod_25", + degeneracy = 1, + kinetics = Arrhenius(A=(7040, 'cm^3/(mol*s)'), n=2.87, Ea=(9.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 30, + label = "prod_25 <=> prod_26", + degeneracy = 1, + kinetics = Arrhenius(A=(3.05e+11, 's^-1'), n=0.12, Ea=(12.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 31, + label = "prod_26 <=> meCPDyl", + degeneracy = 1, + kinetics = Arrhenius(A=(1.71e+10, 's^-1'), n=1.01, Ea=(27.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 32, + label = "C3H3 + C3H4p <=> prod_27", + degeneracy = 1, + kinetics = Arrhenius(A=(285, 'cm^3/(mol*s)'), n=2.93, Ea=(11.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 33, + label = "prod_27 <=> prod_28", + degeneracy = 1, + kinetics = Arrhenius(A=(4.8e+11, 's^-1'), n=0.1, Ea=(11.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 34, + label = "prod_28 <=> meCPDyl", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=1.01, Ea=(28.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 35, + label = "C3H3 + C3H4a <=> prod_29", + degeneracy = 1, + kinetics = Arrhenius(A=(850, 'cm^3/(mol*s)'), n=2.81, Ea=(8.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 36, + label = "prod_29 <=> prod_30", + degeneracy = 1, + kinetics = Arrhenius(A=(3.47e+11, 's^-1'), n=0.15, Ea=(14, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 37, + label = "prod_30 <=> prod_33", + degeneracy = 1, + kinetics = Arrhenius(A=(3.24e+09, 's^-1'), n=1.12, Ea=(39.4, 'kcal/mol'), T0=(1, 'K')), +) + diff --git a/input/kinetics/libraries/Fulvene_H/dictionary.txt b/input/kinetics/libraries/Fulvene_H/dictionary.txt new file mode 100644 index 0000000000..d4b84496dc --- /dev/null +++ b/input/kinetics/libraries/Fulvene_H/dictionary.txt @@ -0,0 +1,128 @@ +benzene +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +C5H5CH2-1 +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 C u1 p0 c0 {1,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C5H5CH2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {5,D} {9,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u1 p0 c0 {2,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +C5H5CH2-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u1 p0 c0 {3,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} + +biring1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,D} {11,S} +5 C u1 p0 c0 {1,S} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +FULVENE +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} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {8,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} + +C5H4CH3 +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,D} {10,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +7 H u0 p0 c0 {6,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +cyC6H7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u1 p0 c0 {1,S} {6,S} {10,S} +4 C u0 p0 c0 {5,S} {6,D} {13,S} +5 C u0 p0 c0 {2,D} {4,S} {11,S} +6 C u0 p0 c0 {3,S} {4,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} + diff --git a/input/kinetics/libraries/Fulvene_H/reactions.py b/input/kinetics/libraries/Fulvene_H/reactions.py new file mode 100644 index 0000000000..cd21e40b81 --- /dev/null +++ b/input/kinetics/libraries/Fulvene_H/reactions.py @@ -0,0 +1,99 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Fulvene_H" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "FULVENE + H <=> C5H4CH3", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.69e+09, 'cm^3/(mol*s)'), + n = 1.46, + Ea = (-0.7, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "FULVENE + H <=> C5H5CH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(1.31e+08, 'cm^3/(mol*s)'), n=1.76, Ea=(2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 3, + label = "FULVENE + H <=> C5H5CH2-3", + degeneracy = 1, + kinetics = Arrhenius( + A = (7.26e+09, 'cm^3/(mol*s)'), + n = 1.48, + Ea = (0.4, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "FULVENE + H <=> C5H5CH2-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.52e+09, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (0.9, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 5, + label = "C5H4CH3 <=> C5H5CH2-1", + degeneracy = 1, + kinetics = Arrhenius(A=(0.00218, 's^-1'), n=4.91, Ea=(40.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "C5H5CH2-1 <=> C5H5CH2-3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.23e+07, 's^-1'), n=1.54, Ea=(13.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "C5H5CH2-3 <=> C5H5CH2-2", + degeneracy = 1, + kinetics = Arrhenius(A=(9220, 's^-1'), n=2.81, Ea=(30.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 8, + label = "C5H5CH2-1 <=> biring1", + degeneracy = 1, + kinetics = Arrhenius(A=(3.18e+11, 's^-1'), n=0.17, Ea=(4.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "biring1 <=> cyC6H7", + degeneracy = 1, + kinetics = Arrhenius(A=(8.51e+11, 's^-1'), n=0.41, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "cyC6H7 <=> benzene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.84e+09, 's^-1'), n=1.3, Ea=(27.4, 'kcal/mol'), T0=(1, 'K')), +) + diff --git a/input/kinetics/libraries/naphthalene_H/dictionary.txt b/input/kinetics/libraries/naphthalene_H/dictionary.txt new file mode 100644 index 0000000000..59e54d588e --- /dev/null +++ b/input/kinetics/libraries/naphthalene_H/dictionary.txt @@ -0,0 +1,220 @@ +H +multiplicity 2 +1 H u1 p0 c0 + +prod2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,D} {11,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {1,S} {9,D} {14,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 {4,S} {10,D} {17,S} +9 C u0 p0 c0 {5,D} {10,S} {18,S} +10 C u0 p0 c0 {8,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +prod3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {11,S} +4 C u1 p0 c0 {1,S} {8,S} {13,S} +5 C u0 p0 c0 {2,S} {8,D} {14,S} +6 C u0 p0 c0 {1,S} {9,D} {15,S} +7 C u0 p0 c0 {3,S} {12,D} {16,S} +8 C u0 p0 c0 {4,S} {5,D} {17,S} +9 C u0 p0 c0 {6,D} {12,S} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 C u0 p0 c0 {7,D} {9,S} {19,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {12,S} + +prod4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u1 p0 c0 {1,S} {9,S} {12,S} +4 C u0 p0 c0 {1,S} {10,D} {13,S} +5 C u0 p0 c0 {2,D} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 C u0 p0 c0 {5,S} {9,D} {18,S} +8 C u0 p0 c0 {6,D} {10,S} {19,S} +9 C u0 p0 c0 {3,S} {7,D} {16,S} +10 C u0 p0 c0 {4,D} {8,S} {17,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} +17 H u0 p0 c0 {10,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} + +prod5 +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {15,S} +7 C u0 p0 c0 {3,D} {6,S} {14,S} +8 C u0 p0 c0 {4,D} {9,S} {16,S} +9 C u0 p0 c0 {8,S} {17,D} {18,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {8,S} +17 C u1 p0 c0 {9,D} {19,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {17,S} + +adductb +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {7,S} +4 C u0 p0 c0 {2,S} {8,D} {14,S} +5 C u0 p0 c0 {1,D} {8,S} {13,S} +6 C u0 p0 c0 {3,D} {9,S} {15,S} +7 C u1 p0 c0 {3,S} {10,S} {16,S} +8 C u0 p0 c0 {4,D} {5,S} {17,S} +9 C u0 p0 c0 {6,S} {10,D} {18,S} +10 C u0 p0 c0 {7,S} {9,D} {19,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 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +adductc +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {5,S} +2 C u0 p0 c0 {1,S} {7,D} {8,S} +3 C u0 p0 c0 {1,D} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {4,S} {5,D} {15,S} +7 C u0 p0 c0 {2,D} {9,S} {16,S} +8 C u1 p0 c0 {2,S} {10,S} {17,S} +9 C u0 p0 c0 {7,S} {10,D} {18,S} +10 C u0 p0 c0 {8,S} {9,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +adducta +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {11,S} +2 C u0 p0 c0 {1,S} {5,D} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {12,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {9,S} {14,S} +6 C u1 p0 c0 {2,S} {10,S} {15,S} +7 C u0 p0 c0 {3,D} {8,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {5,S} {10,D} {18,S} +10 C u0 p0 c0 {6,S} {9,D} {19,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 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +biCPD3ene +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {5,S} {6,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {8,D} {12,S} +5 C u0 p0 c0 {2,S} {9,D} {13,S} +6 C u0 p0 c0 {2,S} {10,D} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,D} {10,S} {17,S} +10 C u0 p0 c0 {6,D} {9,S} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + +prod1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {9,D} {13,S} +5 C u0 p0 c0 {1,S} {10,D} {14,S} +6 C u0 p0 c0 {2,S} {8,D} {15,S} +7 C u1 p0 c0 {3,S} {8,S} {16,S} +8 C u0 p0 c0 {6,D} {7,S} {17,S} +9 C u0 p0 c0 {4,D} {10,S} {18,S} +10 C u0 p0 c0 {5,D} {9,S} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} + +naphthalene +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} {12,S} +5 C u0 p0 c0 {1,D} {9,S} {13,S} +6 C u0 p0 c0 {2,D} {10,S} {14,S} +7 C u0 p0 c0 {3,D} {8,S} {15,S} +8 C u0 p0 c0 {4,D} {7,S} {16,S} +9 C u0 p0 c0 {5,S} {10,D} {17,S} +10 C u0 p0 c0 {6,S} {9,D} {18,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} + diff --git a/input/kinetics/libraries/naphthalene_H/reactions.py b/input/kinetics/libraries/naphthalene_H/reactions.py new file mode 100644 index 0000000000..dafad9cfb1 --- /dev/null +++ b/input/kinetics/libraries/naphthalene_H/reactions.py @@ -0,0 +1,118 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "naphthalene_H" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "biCPD3ene + H <=> adducta", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.63e+09, 'cm^3/(mol*s)'), + n = 1.61, + Ea = (0.1, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "biCPD3ene + H <=> adductb", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+10, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (0.3, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 3, + label = "biCPD3ene + H <=> adductc", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.61e+10, 'cm^3/(mol*s)'), + n = 1.52, + Ea = (0.3, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "adducta <=> adductb", + degeneracy = 1, + kinetics = Arrhenius(A=(2.46e+08, 's^-1'), n=1.46, Ea=(16.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 5, + label = "adductb <=> adductc", + degeneracy = 1, + kinetics = Arrhenius(A=(5.46e+06, 's^-1'), n=2.01, Ea=(27.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "adducta <=> prod1", + degeneracy = 1, + kinetics = Arrhenius(A=(8.89e+11, 's^-1'), n=0.12, Ea=(9.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "prod1 <=> prod2", + degeneracy = 1, + kinetics = Arrhenius(A=(7.73e+11, 's^-1'), n=0.31, Ea=(22.9, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ prod1 = prod2 rate limiting, calculated BMK/cbsb7 +/prod1 = prod2 3.51E+11 0.51 21.7 0.0 0.0 0.0 +""", +) + +entry( + index = 8, + label = "prod2 <=> prod5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.3e+12, 's^-1'), n=0.45, Ea=(25.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "prod2 <=> prod3", + degeneracy = 1, + kinetics = Arrhenius(A=(4.14e+11, 's^-1'), n=0.34, Ea=(11.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "prod3 <=> prod4", + degeneracy = 1, + kinetics = Arrhenius(A=(8.79e+11, 's^-1'), n=0.33, Ea=(10.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 11, + label = "prod4 <=> naphthalene + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.34e+08, 's^-1'), n=1.55, Ea=(15.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 12, + label = "prod5 <=> prod4", + degeneracy = 1, + kinetics = Arrhenius(A=(3.42e+11, 's^-1'), n=0.22, Ea=(4.8, 'kcal/mol'), T0=(1, 'K')), +) + diff --git a/input/kinetics/libraries/vinylCPD_H/dictionary.txt b/input/kinetics/libraries/vinylCPD_H/dictionary.txt new file mode 100644 index 0000000000..561dc0b0b7 --- /dev/null +++ b/input/kinetics/libraries/vinylCPD_H/dictionary.txt @@ -0,0 +1,1051 @@ +product13 +1 C u0 p0 c0 {2,S} {5,S} {7,D} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,D} {12,S} +4 C u0 p0 c0 {5,D} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {10,S} +6 C u0 p0 c0 {3,D} {4,S} {11,S} +7 C u0 p0 c0 {1,D} {14,S} {15,S} +8 H u0 p0 c0 {2,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} +15 H u0 p0 c0 {7,S} + +product12 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u1 p0 c0 {2,S} {5,S} {13,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,S} {6,S} {7,D} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u0 p0 c0 {5,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,D} +2 C u0 p0 c0 {1,S} {4,D} {8,S} +3 C u0 p0 c0 {1,S} {6,D} {9,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {1,D} {10,S} {11,S} +6 C u0 p0 c0 {3,D} {13,S} {14,S} +7 C u1 p0 c0 {4,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product10 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {5,S} {6,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u0 p0 c0 {3,S} {11,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 C u0 p0 c0 {6,D} {15,S} {16,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {11,S} +16 H u0 p0 c0 {11,S} + +product17 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u1 p0 c0 {1,S} {2,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product16 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {3,D} {7,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product15 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,D} {10,S} +3 C u0 p0 c0 {1,S} {5,D} {11,S} +4 C u0 p0 c0 {2,D} {7,S} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {4,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} + +product14 +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {4,D} {6,S} {12,S} +3 C u0 p0 c0 {5,D} {6,S} {13,S} +4 C u0 p0 c0 {1,S} {2,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {11,S} +6 C u0 p0 c0 {2,S} {3,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,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 {7,S} + +product35 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {3,S} {4,D} {12,S} +6 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product34 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 C u1 p0 c0 {1,S} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {6,D} {11,S} +5 C u0 p0 c0 {2,S} {7,D} {12,S} +6 C u0 p0 c0 {4,D} {7,S} {13,S} +7 C u0 p0 c0 {5,D} {6,S} {14,S} +8 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} + +product19 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u1 p0 c0 {1,S} {7,S} {11,S} +5 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {12,S} +7 C u0 p0 c0 {4,S} {6,D} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} + +product18 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,D} {8,S} +4 C u0 p0 c0 {1,S} {7,D} {9,S} +5 C u1 p0 c0 {1,S} {15,S} {16,S} +6 C u0 p0 c0 {3,D} {7,S} {13,S} +7 C u0 p0 c0 {4,D} {6,S} {14,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,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 {5,S} + +CPD +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 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} + +product33 +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,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} + +product32 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {7,D} +3 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {6,D} {13,S} +6 C u0 p0 c0 {3,S} {5,D} {14,S} +7 C u0 p0 c0 {2,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product57 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {5,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {6,S} {11,S} +5 C u1 p0 c0 {3,S} {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} + +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} + +addD +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {9,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {13,S} +6 C u0 p0 c0 {1,S} {8,D} {14,S} +7 H u0 p0 c0 {1,S} +8 C u0 p0 c0 {6,D} {15,S} {16,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} + +addC +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,D} {11,S} +4 C u1 p0 c0 {2,S} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 C u0 p0 c0 {1,S} {10,D} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 C u0 p0 c0 {6,D} {15,S} {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {10,S} +16 H u0 p0 c0 {10,S} + +addB +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} {5,D} {11,S} +4 C u0 p0 c0 {1,S} {6,D} {12,S} +5 C u0 p0 c0 {3,D} {6,S} {13,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u1 p0 c0 {2,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +addA +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u1 p0 c0 {1,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {5,D} {9,S} +4 C u0 p0 c0 {1,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {6,S} {15,S} +6 C u0 p0 c0 {4,D} {5,S} {16,S} +7 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,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 {5,S} +16 H u0 p0 c0 {6,S} + +vinylCPD +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,D} {9,S} +3 C u0 p0 c0 {1,S} {6,D} {10,S} +4 C u0 p0 c0 {1,S} {8,D} {13,S} +5 C u0 p0 c0 {2,D} {6,S} {11,S} +6 C u0 p0 c0 {3,D} {5,S} {12,S} +7 H u0 p0 c0 {1,S} +8 C u0 p0 c0 {4,D} {14,S} {15,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {8,S} + +product39 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {6,D} {13,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +vinylCPDyl +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {6,S} +2 C u0 p0 c0 {1,D} {4,S} {8,S} +3 C u1 p0 c0 {1,S} {5,S} {9,S} +4 C u0 p0 c0 {2,S} {5,D} {10,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {6,D} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +product38 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {7,D} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {11,S} +6 C u1 p0 c0 {1,S} {13,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product46 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u1 p0 c0 {1,S} {7,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {4,S} {6,D} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} + +ethylCPD +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u0 p0 c0 {4,D} {7,S} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {1,S} {3,S} {6,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} + +FULVENE +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} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {1,S} {4,D} {8,S} +6 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,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} + +product7 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {6,D} {10,S} +4 C u0 p0 c0 {2,S} {7,D} {11,S} +5 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {15,S} +7 C u0 p0 c0 {4,D} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product6 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {3,S} {5,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +5 C u1 p0 c0 {2,S} {4,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {16,S} +7 C u0 p0 c0 {1,S} {6,D} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {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 {7,S} +16 H u0 p0 c0 {6,S} + +product5 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {6,D} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {3,D} {5,S} {13,S} +7 C u1 p0 c0 {1,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {6,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {7,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +5 C u1 p0 c0 {2,S} {7,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u1 p0 c0 {1,S} {6,S} {9,S} +3 C u0 p0 c0 {1,S} {5,D} {10,S} +4 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +5 C u0 p0 c0 {3,D} {7,S} {14,S} +6 C u0 p0 c0 {2,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product1 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +5 C u1 p0 c0 {2,S} {7,S} {11,S} +6 C u0 p0 c0 {1,S} {7,D} {12,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} + +product41 +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 u1 p0 c0 {1,S} {7,D} +7 C u0 p0 c0 {6,D} {13,S} {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 {7,S} +14 H u0 p0 c0 {7,S} + +ethyl +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} + +product37 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {4,S} {6,D} {14,S} +4 C u0 p0 c0 {1,S} {3,S} {7,D} +5 C u1 p0 c0 {1,S} {2,S} {8,S} +6 C u0 p0 c0 {2,S} {3,D} {11,S} +7 C u0 p0 c0 {4,D} {15,S} {16,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product9 +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {12,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} {6,D} {13,S} +5 C u0 p0 c0 {3,S} {7,D} {14,S} +6 C u0 p0 c0 {4,D} {7,S} {15,S} +7 C u0 p0 c0 {5,D} {6,S} {16,S} +8 H u0 p0 c0 {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 {1,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +TOLUENE +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {6,S} {10,S} +3 C u0 p0 c0 {1,S} {7,D} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {6,D} {7,S} {15,S} +6 C u0 p0 c0 {2,S} {5,D} {8,S} +7 C u0 p0 c0 {3,D} {5,S} {9,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,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 {4,S} +15 H u0 p0 c0 {5,S} + +product36 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {8,S} +3 C u0 p0 c0 {1,S} {2,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +5 C u1 p0 c0 {2,S} {6,S} {14,S} +6 C u0 p0 c0 {4,S} {5,S} {13,D} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 C u0 p0 c0 {6,D} {15,S} {16,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {13,S} +16 H u0 p0 c0 {13,S} + +product29 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {6,S} {7,D} +5 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +6 C u1 p0 c0 {1,S} {4,S} {15,S} +7 C u0 p0 c0 {4,D} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product26 +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} {4,S} {5,D} +4 C u1 p0 c0 {2,S} {3,S} {11,S} +5 C u0 p0 c0 {3,D} {10,S} {13,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 C u0 p0 c0 {5,S} {12,D} {14,S} +11 H u0 p0 c0 {4,S} +12 C u0 p0 c0 {10,D} {15,S} {16,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {10,S} +15 H u0 p0 c0 {12,S} +16 H u0 p0 c0 {12,S} + +H +multiplicity 2 +1 H u1 p0 c0 + +product24 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,S} {7,D} +4 C u0 p0 c0 {1,S} {6,D} {13,S} +5 C u1 p0 c0 {3,S} {6,S} {12,S} +6 C u0 p0 c0 {4,D} {5,S} {14,S} +7 C u0 p0 c0 {3,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product25 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {6,S} +4 C u0 p0 c0 {2,S} {3,S} {11,S} {12,S} +5 C u0 p0 c0 {1,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {7,D} {15,S} +7 C u0 p0 c0 {5,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product22 +multiplicity 2 +1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {2,S} {10,S} +4 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {14,S} +6 C u0 p0 c0 {2,S} {5,D} {11,S} +7 C u1 p0 c0 {4,S} {15,S} {16,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 {6,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 {7,S} +16 H u0 p0 c0 {7,S} + +product23 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u1 p0 c0 {4,S} {5,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +5 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + +product20 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,D} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u1 p0 c0 {2,S} {7,S} {15,S} +4 C u0 p0 c0 {5,S} {7,D} {16,S} +5 C u0 p0 c0 {1,D} {4,S} {10,S} +6 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +7 C u0 p0 c0 {3,S} {4,D} {14,S} +8 H u0 p0 c0 {2,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 {6,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} + +product21 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,D} +3 C u0 p0 c0 {2,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {2,D} {6,S} {13,S} +5 C u0 p0 c0 {1,S} {6,D} {10,S} +6 C u0 p0 c0 {4,S} {5,D} {14,S} +7 C u1 p0 c0 {3,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {3,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 {7,S} + +CPDyl +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u1 p0 c0 {1,S} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} + +BENZYL +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {7,S} +2 C u0 p0 c0 {1,D} {5,S} {10,S} +3 C u0 p0 c0 {1,S} {6,D} {11,S} +4 C u0 p0 c0 {5,D} {6,S} {12,S} +5 C u0 p0 c0 {2,S} {4,D} {8,S} +6 C u0 p0 c0 {3,D} {4,S} {9,S} +7 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,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 {7,S} +14 H u0 p0 c0 {7,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 u1 p0 c0 {2,D} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {1,S} + +BENZENE +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} + +product44 +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} {11,S} +5 C u0 p0 c0 {3,D} {4,S} {12,S} +6 C u0 p0 c0 {1,S} {10,D} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 C u1 p0 c0 {6,D} {14,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 {10,S} + +product56 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {5,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {6,S} {10,S} +4 C u0 p0 c0 {1,S} {5,S} {7,S} {11,S} +5 C u1 p0 c0 {2,S} {4,S} {12,S} +6 C u0 p0 c0 {3,S} {7,D} {13,S} +7 C u0 p0 c0 {4,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} + +product45 +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} {10,S} +4 C u0 p0 c0 {2,S} {3,D} {11,S} +5 C u0 p0 c0 {1,S} {7,D} {12,S} +6 C u1 p0 c0 {2,S} {7,S} {13,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 {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} + +FA +1 C u0 p0 c0 {2,D} {3,D} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {5,S} {7,D} {12,S} +7 C u0 p0 c0 {3,S} {6,D} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} + +product31 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {6,S} {8,S} +2 C u0 p0 c0 {4,S} {5,S} {7,D} +3 C u0 p0 c0 {1,S} {5,D} {13,S} +4 C u1 p0 c0 {1,S} {2,S} {12,S} +5 C u0 p0 c0 {2,S} {3,D} {14,S} +6 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +7 C u0 p0 c0 {2,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} + +product8 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u1 p0 c0 {1,S} {3,S} {12,S} +6 C u0 p0 c0 {1,S} {7,D} {15,S} +7 C u0 p0 c0 {4,S} {6,D} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} + diff --git a/input/kinetics/libraries/vinylCPD_H/reactions.py b/input/kinetics/libraries/vinylCPD_H/reactions.py new file mode 100644 index 0000000000..5b7335af45 --- /dev/null +++ b/input/kinetics/libraries/vinylCPD_H/reactions.py @@ -0,0 +1,601 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "vinylCPD_H" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "vinylCPD + H <=> addA", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.36e+08, 'cm^3/(mol*s)'), + n = 1.56, + Ea = (0.6, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 2, + label = "vinylCPD + H <=> addB", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.01e+08, 'cm^3/(mol*s)'), + n = 1.6, + Ea = (2.4, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 3, + label = "vinylCPD + H <=> addC", + degeneracy = 1, + kinetics = Arrhenius( + A = (3.3e+09, 'cm^3/(mol*s)'), + n = 1.48, + Ea = (0.9, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 4, + label = "vinylCPD + H <=> addD", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.41e+08, 'cm^3/(mol*s)'), + n = 1.57, + Ea = (1.3, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 5, + label = "addA <=> addB", + degeneracy = 1, + kinetics = Arrhenius(A=(5.97e+06, 's^-1'), n=1.8, Ea=(37.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 6, + label = "addC <=> addD", + degeneracy = 1, + kinetics = Arrhenius(A=(2.81e+07, 's^-1'), n=1.72, Ea=(44.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 7, + label = "addB <=> product7", + degeneracy = 1, + kinetics = Arrhenius(A=(9.37e+06, 's^-1'), n=1.6, Ea=(25.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 8, + label = "addA <=> product7", + degeneracy = 1, + kinetics = Arrhenius(A=(2.88e+09, 's^-1'), n=1, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 9, + label = "addD <=> product10", + degeneracy = 1, + kinetics = Arrhenius(A=(1.36e+08, 's^-1'), n=1.39, Ea=(24.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 10, + label = "product4 <=> product9", + degeneracy = 1, + kinetics = Arrhenius(A=(5.11e+09, 's^-1'), n=1.34, Ea=(47.7, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ htrans6 too strained 0 rate +/ htrans7 too strained 0 rate +""", +) + +entry( + index = 11, + label = "addA <=> product1", + degeneracy = 1, + kinetics = Arrhenius(A=(4.69e+11, 's^-1'), n=0.24, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts1 to ts20 +""", +) + +entry( + index = 12, + label = "product1 <=> product2", + degeneracy = 1, + kinetics = Arrhenius(A=(5.21e+11, 's^-1'), n=0.46, Ea=(16.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 13, + label = "addB <=> product3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.52e+11, 's^-1'), n=0.16, Ea=(10, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 14, + label = "product3 <=> product4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.56e+11, 's^-1'), n=0.55, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 15, + label = "addB <=> CPDyl + C2H4", + degeneracy = 1, + kinetics = Arrhenius(A=(1.87e+11, 's^-1'), n=0.68, Ea=(13.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 16, + label = "addC <=> product16", + degeneracy = 1, + kinetics = Arrhenius(A=(2.77e+10, 's^-1'), n=0.87, Ea=(35, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 17, + label = "product16 <=> product5", + degeneracy = 1, + kinetics = Arrhenius(A=(3.95e+10, 's^-1'), n=0.53, Ea=(31.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 18, + label = "addC <=> product6", + degeneracy = 1, + kinetics = Arrhenius(A=(1.17e+10, 's^-1'), n=0.34, Ea=(31.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 19, + label = "product6 <=> product5", + degeneracy = 1, + kinetics = Arrhenius(A=(1.37e+11, 's^-1'), n=0.73, Ea=(25.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 20, + label = "product7 <=> FULVENE + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.06e+11, 's^-1'), n=1.15, Ea=(39.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 21, + label = "addD <=> CPD + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.5e+12, 's^-1'), n=0.81, Ea=(33.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 22, + label = "product2 <=> BENZENE + CH3", + degeneracy = 1, + kinetics = Arrhenius(A=(2.07e+11, 's^-1'), n=0.83, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 23, + label = "product2 <=> TOLUENE + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.03e+09, 's^-1'), n=1.36, Ea=(26.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 24, + label = "product2 <=> product5", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+06, 's^-1'), n=1.96, Ea=(50.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 25, + label = "product5 <=> product13 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.01e+09, 's^-1'), n=1.23, Ea=(28.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 26, + label = "addD <=> product8", + degeneracy = 1, + kinetics = Arrhenius(A=(1.8e+10, 's^-1'), n=0.51, Ea=(30.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 27, + label = "product8 <=> product9", + degeneracy = 1, + kinetics = Arrhenius(A=(1.01e+11, 's^-1'), n=0.59, Ea=(21.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 28, + label = "product10 <=> product11", + degeneracy = 1, + kinetics = Arrhenius(A=(2.56e+10, 's^-1'), n=1.17, Ea=(48.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 29, + label = "product11 <=> product12", + degeneracy = 1, + kinetics = Arrhenius(A=(1.12e+11, 's^-1'), n=0.26, Ea=(22.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 30, + label = "product12 <=> product14 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 31, + label = "product4 <=> product16", + degeneracy = 1, + kinetics = Arrhenius(A=(2.03e+10, 's^-1'), n=1.1, Ea=(37, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ prod4 bscis CC & CH +""", +) + +entry( + index = 32, + label = "product4 <=> product15 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.58e+10, 's^-1'), n=1.38, Ea=(48.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 33, + label = "addC <=> CPD + C2H3", + degeneracy = 1, + kinetics = Arrhenius(A=(1.89e+12, 's^-1'), n=0.87, Ea=(45, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts21 to ts45 +""", +) + +entry( + index = 34, + label = "addB <=> product17", + degeneracy = 1, + kinetics = Arrhenius(A=(1.98e+11, 's^-1'), n=0.06, Ea=(19.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 35, + label = "product17 <=> product6", + degeneracy = 1, + kinetics = Arrhenius(A=(367000, 's^-1'), n=2.24, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 36, + label = "product7 <=> product18", + degeneracy = 1, + kinetics = Arrhenius(A=(3.53e+06, 's^-1'), n=1.73, Ea=(58.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 37, + label = "FULVENE + CH3 <=> product18", + degeneracy = 1, + kinetics = Arrhenius(A=(263, 'cm^3/(mol*s)'), n=2.89, Ea=(6.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 38, + label = "product18 <=> product19", + degeneracy = 1, + kinetics = Arrhenius(A=(1.29e+12, 's^-1'), n=0.15, Ea=(2.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 39, + label = "product19 <=> product20", + degeneracy = 1, + kinetics = Arrhenius(A=(2.58e+12, 's^-1'), n=0.31, Ea=(16, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 40, + label = "addB <=> product21", + degeneracy = 1, + kinetics = Arrhenius(A=(4.39e+07, 's^-1'), n=1.58, Ea=(21.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 41, + label = "product21 <=> product23", + degeneracy = 1, + kinetics = Arrhenius(A=(1.41e+11, 's^-1'), n=0.2, Ea=(46.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 42, + label = "product20 <=> TOLUENE + H", + degeneracy = 1, + kinetics = Arrhenius(A=(1.06e+10, 's^-1'), n=1.26, Ea=(28.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 43, + label = "product23 <=> product24", + degeneracy = 1, + kinetics = Arrhenius(A=(1.18e+11, 's^-1'), n=0.82, Ea=(22.4, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 44, + label = "product24 <=> product13 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(4.47e+10, 's^-1'), n=1.17, Ea=(41.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 45, + label = "product21 <=> product22", + degeneracy = 1, + kinetics = Arrhenius(A=(5.06e+07, 's^-1'), n=1.74, Ea=(24.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 46, + label = "product22 <=> product25", + degeneracy = 1, + kinetics = Arrhenius(A=(1.39e+11, 's^-1'), n=0.26, Ea=(26.1, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 47, + label = "product25 <=> product26", + degeneracy = 1, + kinetics = Arrhenius(A=(1.95e+10, 's^-1'), n=1.05, Ea=(39.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 48, + label = "product26 <=> product11", + degeneracy = 1, + kinetics = Arrhenius(A=(4.81e+10, 's^-1'), n=0.91, Ea=(32, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 49, + label = "product22 <=> product29", + degeneracy = 1, + kinetics = Arrhenius(A=(8.11e+10, 's^-1'), n=0.18, Ea=(66.6, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ same as product 11 = product 12 +/product27 = product28 1.39E+11 0.30 24.0 0.0 0.0 0.0 +/ same as product 12 = product14 + H +/product28 = product14 + H 3.03E+10 1.22 40.9 0.0 0.0 0.0 +""", +) + +entry( + index = 50, + label = "product29 <=> product23", + degeneracy = 1, + kinetics = Arrhenius(A=(1.9e+10, 's^-1'), n=0.87, Ea=(34.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 51, + label = "FULVENE + CH3 <=> product32", + degeneracy = 1, + kinetics = Arrhenius(A=(2790, 'cm^3/(mol*s)'), n=2.91, Ea=(1.3, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ rev of product 23 = product24 +/product30 = product24 1.19E+11 0.82 22.4 0.0 0.0 0.0 +""", +) + +entry( + index = 52, + label = "FULVENE + CH3 <=> product31", + degeneracy = 1, + kinetics = Arrhenius(A=(2470, 'cm^3/(mol*s)'), n=2.88, Ea=(2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 53, + label = "product31 <=> product32", + degeneracy = 1, + kinetics = Arrhenius(A=(6.59e+09, 's^-1'), n=0.99, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 54, + label = "product33 <=> product34", + degeneracy = 1, + kinetics = Arrhenius(A=(1.56e+13, 's^-1'), n=0, Ea=(43.5, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ no ts for ts45 +/ ts46 to ts61 +""", +) + +entry( + index = 55, + label = "product31 <=> product35", + degeneracy = 1, + kinetics = Arrhenius(A=(285000, 's^-1'), n=2.15, Ea=(43.9, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 56, + label = "product35 <=> product36", + degeneracy = 1, + kinetics = Arrhenius(A=(6.51e+10, 's^-1'), n=0.25, Ea=(4.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 57, + label = "product36 <=> product37", + degeneracy = 1, + kinetics = Arrhenius(A=(1.4e+12, 's^-1'), n=0.39, Ea=(16, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 58, + label = "product32 <=> product38", + degeneracy = 1, + kinetics = Arrhenius(A=(671000, 's^-1'), n=2.07, Ea=(48.7, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 59, + label = "product38 <=> product39", + degeneracy = 1, + kinetics = Arrhenius(A=(6.32e+10, 's^-1'), n=0.35, Ea=(10.3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 60, + label = "product39 <=> product37", + degeneracy = 1, + kinetics = Arrhenius(A=(2.95e+12, 's^-1'), n=0.12, Ea=(3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 61, + label = "product37 <=> product13 + H", + degeneracy = 1, + kinetics = Arrhenius(A=(3.03e+10, 's^-1'), n=1.22, Ea=(40.9, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ ts 53 currently estimated +""", +) + +entry( + index = 62, + label = "product34 <=> product46", + degeneracy = 1, + kinetics = Arrhenius(A=(1.41e+08, 's^-1'), n=1.52, Ea=(38.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 63, + label = "CPDyl + ethyne <=> product44", + degeneracy = 1, + kinetics = Arrhenius(A=(25500, 'cm^3/(mol*s)'), n=2.27, Ea=(10.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 64, + label = "product44 <=> vinylCPDyl", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 65, + label = "product44 <=> product45", + degeneracy = 1, + kinetics = Arrhenius(A=(3.32e+11, 's^-1'), n=0.3, Ea=(8.6, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 66, + label = "product45 <=> product33", + degeneracy = 1, + kinetics = Arrhenius(A=(3.84e+11, 's^-1'), n=0.66, Ea=(23.8, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 67, + label = "product46 <=> BENZYL", + degeneracy = 1, + kinetics = Arrhenius(A=(2.85e+11, 's^-1'), n=0.49, Ea=(3, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 68, + label = "product44 <=> product41", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ Estimate for H shift +""", +) + +entry( + index = 69, + label = "vinylCPDyl <=> product41", + degeneracy = 1, + kinetics = Arrhenius(A=(1.08e+06, 's^-1'), n=1.99, Ea=(25.2, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 70, + label = "product45 <=> product56", + degeneracy = 1, + kinetics = Arrhenius(A=(5.72e+08, 's^-1'), n=0.21, Ea=(17, 'kcal/mol'), T0=(1, 'K')), + longDesc = +u""" +/ Closing down 1,3 addition /1E4 of RMG estimate +""", +) + +entry( + index = 71, + label = "product34 <=> product57", + degeneracy = 1, + kinetics = Arrhenius(A=(5.72e+08, 's^-1'), n=0.21, Ea=(17, 'kcal/mol'), T0=(1, 'K')), +) + +entry( + index = 72, + label = "FA + H <=> vinylCPDyl", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.1e+09, 'cm^3/(mol*s)'), + n = 1.43, + Ea = (4.13, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + +entry( + index = 73, + label = "ethyl + CPDyl <=> ethylCPD", + degeneracy = 1, + kinetics = Arrhenius( + A = (8.34e+15, 'cm^3/(mol*s)'), + n = -0.7, + Ea = (-0.5, 'kcal/mol'), + T0 = (1, 'K'), + ), +) + diff --git a/input/thermo/libraries/C10H11.py b/input/thermo/libraries/C10H11.py new file mode 100644 index 0000000000..e212c26bc7 --- /dev/null +++ b/input/thermo/libraries/C10H11.py @@ -0,0 +1,1543 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "C10H11" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "adductd", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {1,S} {4,D} {15,S} +6 C u0 p0 c0 {3,S} {7,S} {10,S} {16,S} +7 C u1 p0 c0 {6,S} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.72,49.69,60.6,69.31,82,90.78,103.75],'cal/(mol*K)'), + H298 = (83.49,'kcal/mol'), + S298 = (94.73,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "adducte", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {1,S} {4,D} {15,S} +6 C u0 p0 c0 {3,S} {7,S} {10,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u1 p0 c0 {6,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.27,50.09,60.89,69.53,82.15,90.9,103.84],'cal/(mol*K)'), + H298 = (97.04,'kcal/mol'), + S298 = (94.95,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "pdt7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {13,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {14,S} +5 C u1 p0 c0 {1,S} {4,S} {15,S} +6 C u0 p0 c0 {4,S} {7,S} {10,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u0 p0 c0 {3,S} {6,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.78,48.21,59.54,68.55,81.61,90.58,103.73],'cal/(mol*K)'), + H298 = (85.78,'kcal/mol'), + S298 = (89.07,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "pdt8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u1 p0 c0 {2,S} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {4,S} {7,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.78,48.52,59.38,68.18,81.16,90.2,103.52],'cal/(mol*K)'), + H298 = (78.78,'kcal/mol'), + S298 = (91.18,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "pdt9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u1 p0 c0 {4,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,S} {16,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([38.91,50.96,61.19,69.52,81.94,90.69,103.71],'cal/(mol*K)'), + H298 = (98.89,'kcal/mol'), + S298 = (93.05,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "pdt10bis", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {13,S} +4 C u1 p0 c0 {3,S} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,S} {17,S} {18,S} +8 C u0 p0 c0 {3,S} {7,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.17,48.88,59.7,68.46,81.4,90.4,103.65],'cal/(mol*K)'), + H298 = (76.28,'kcal/mol'), + S298 = (89.92,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "pdt11", + molecule = +""" +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {3,S} {7,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {1,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.42,46.5,56.8,65.16,77.52,86.1,98.67],'cal/(mol*K)'), + H298 = (63.19,'kcal/mol'), + S298 = (87.27,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "pdt12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {16,S} +6 C u1 p0 c0 {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {5,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([38.98,51.09,61.37,69.7,82.05,90.73,103.67],'cal/(mol*K)'), + H298 = (91.54,'kcal/mol'), + S298 = (99.44,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "pdt13", + molecule = +""" +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {5,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.82,48.28,58.1,66.1,77.96,86.27,98.6],'cal/(mol*K)'), + H298 = (51.71,'kcal/mol'), + S298 = (94.14,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "pdt14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u1 p0 c0 {4,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {6,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.53,51.71,62.01,70.29,82.48,91.01,103.78],'cal/(mol*K)'), + H298 = (90.38,'kcal/mol'), + S298 = (99.22,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "pdt15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {15,S} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.05,49.82,60.62,69.28,81.98,90.78,103.78],'cal/(mol*K)'), + H298 = (81.47,'kcal/mol'), + S298 = (95.9,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "pdt16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u1 p0 c0 {6,S} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.63,51.67,61.91,70.18,82.4,90.98,103.79],'cal/(mol*K)'), + H298 = (76.88,'kcal/mol'), + S298 = (98.02,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "pdt17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {7,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {15,S} +6 C u0 p0 c0 {1,S} {5,D} {16,S} +7 C u1 p0 c0 {4,S} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {10,S} {19,S} +10 C u0 p0 c0 {4,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.03,49.77,60.5,69.12,81.79,90.61,103.67],'cal/(mol*K)'), + H298 = (80.09,'kcal/mol'), + S298 = (92.88,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "pdt18", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u1 p0 c0 {8,S} {10,S} {19,S} +10 C u0 p0 c0 {5,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([38.95,50.96,61.22,69.56,81.97,90.7,103.69],'cal/(mol*K)'), + H298 = (72.87,'kcal/mol'), + S298 = (96.29,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "pdt19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {4,S} {8,S} {10,S} {20,S} +10 C u1 p0 c0 {1,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.33,48.88,59.6,68.33,81.28,90.32,103.62],'cal/(mol*K)'), + H298 = (74.88,'kcal/mol'), + S298 = (91.27,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "pdt20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,D} {14,S} +3 C u0 p0 c0 {2,D} {4,S} {15,S} +4 C u0 p0 c0 {3,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {8,D} {10,S} {20,S} +10 C u1 p0 c0 {6,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.84,51.62,61.72,69.94,82.18,90.8,103.69],'cal/(mol*K)'), + H298 = (75.75,'kcal/mol'), + S298 = (99.31,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "pdt21", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,D} {15,S} +4 C u0 p0 c0 {3,D} {5,S} {16,S} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u1 p0 c0 {8,S} {10,S} {20,S} +10 C u0 p0 c0 {2,S} {6,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.02,49.6,60.29,68.93,81.68,90.56,103.68],'cal/(mol*K)'), + H298 = (63.36,'kcal/mol'), + S298 = (91.32,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "pdt22", + molecule = +""" +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {8,S} +8 C u0 p0 c0 {7,S} {9,D} {16,S} +9 C u0 p0 c0 {1,S} {8,D} {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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.9,40.53,49.39,56.44,66.66,73.66,83.86],'cal/(mol*K)'), + H298 = (74.42,'kcal/mol'), + S298 = (81.81,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "pdt23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {15,S} +5 C u1 p0 c0 {4,S} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {4,S} {7,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.31,49.05,59.86,68.59,81.45,90.4,103.6],'cal/(mol*K)'), + H298 = (83.25,'kcal/mol'), + S298 = (91.39,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "pdt24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {4,S} {7,S} {9,S} {19,S} +9 C u0 p0 c0 {4,S} {8,S} {10,S} {20,S} +10 C u1 p0 c0 {1,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.9,48.9,59.87,68.68,81.59,90.53,103.69],'cal/(mol*K)'), + H298 = (82.04,'kcal/mol'), + S298 = (88.96,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "pdt25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,D} {14,S} +3 C u0 p0 c0 {2,D} {4,S} {15,S} +4 C u0 p0 c0 {3,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u1 p0 c0 {5,S} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {5,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([38.73,50.54,60.75,69.11,81.61,90.41,103.53],'cal/(mol*K)'), + H298 = (53.96,'kcal/mol'), + S298 = (97.19,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "pdt26", + molecule = +""" +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {4,S} {8,S} {10,D} +10 C u0 p0 c0 {1,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.85,46.73,56.9,65.2,77.52,86.1,98.68],'cal/(mol*K)'), + H298 = (63.81,'kcal/mol'), + S298 = (86.13,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "pdt27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,D} {15,S} +4 C u0 p0 c0 {3,D} {5,S} {16,S} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,S} {20,S} {21,S} +10 C u1 p0 c0 {2,S} {6,S} {9,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.3,49.7,60.28,68.87,81.62,90.53,103.69],'cal/(mol*K)'), + H298 = (62.67,'kcal/mol'), + S298 = (92.61,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "pdt28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u1 p0 c0 {3,S} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u0 p0 c0 {4,S} {7,S} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {1,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.48,48.92,59.63,68.36,81.35,90.42,103.73],'cal/(mol*K)'), + H298 = (94.43,'kcal/mol'), + S298 = (93.22,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "pdt29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {4,S} {7,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u1 p0 c0 {1,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.9,48.52,59.35,68.14,81.16,90.22,103.55],'cal/(mol*K)'), + H298 = (64.66,'kcal/mol'), + S298 = (90.96,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "pdt30", + molecule = +""" +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {8,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {4,S} {7,D} {9,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {1,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.58,46.66,56.96,65.3,77.6,86.14,98.66],'cal/(mol*K)'), + H298 = (68.39,'kcal/mol'), + S298 = (88.24,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "pdt31", + molecule = +""" +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,D} {14,S} +6 C u0 p0 c0 {5,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {4,S} {7,S} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {1,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.48,46.59,56.91,65.26,77.59,86.13,98.67],'cal/(mol*K)'), + H298 = (65.83,'kcal/mol'), + S298 = (87.99,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "pdt32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {11,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {14,S} +3 C u0 p0 c0 {2,S} {4,D} {15,S} +4 C u0 p0 c0 {3,D} {5,S} {16,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u1 p0 c0 {8,S} {10,S} {20,S} +10 C u0 p0 c0 {2,S} {5,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.79,49.32,60.02,68.69,81.53,90.47,103.66],'cal/(mol*K)'), + H298 = (62.33,'kcal/mol'), + S298 = (91.53,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "pdt33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,D} {16,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,S} {19,S} {20,S} +10 C u1 p0 c0 {6,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.82,51.85,62.06,70.3,82.49,91.05,103.83],'cal/(mol*K)'), + H298 = (81.27,'kcal/mol'), + S298 = (98.78,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "pdt35", + molecule = +""" +1 C u0 p0 c0 {2,D} {7,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {1,S} {6,D} {16,S} +8 C u0 p0 c0 {5,S} {9,D} {17,S} +9 C u0 p0 c0 {8,D} {10,S} {18,S} +10 C u0 p0 c0 {4,S} {9,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {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 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.04,47.01,57.21,65.5,77.74,86.25,98.74],'cal/(mol*K)'), + H298 = (65.78,'kcal/mol'), + S298 = (88.09,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "pdt37", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {4,S} {8,S} {10,S} {20,S} +10 C u1 p0 c0 {1,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.83,48.48,59.3,68.09,81.13,90.21,103.57],'cal/(mol*K)'), + H298 = (64.94,'kcal/mol'), + S298 = (89.18,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "pdt38", + molecule = +""" +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {14,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {16,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {4,S} {8,S} {10,D} +10 C u0 p0 c0 {1,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([33.96,45.89,56.19,64.61,77.13,85.83,98.55],'cal/(mol*K)'), + H298 = (35.66,'kcal/mol'), + S298 = (86.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "pdt39", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {15,S} +5 C u1 p0 c0 {1,S} {4,S} {16,S} +6 C u0 p0 c0 {4,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {17,S} +8 C u0 p0 c0 {7,S} {9,S} {18,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {6,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.07,49.88,60.68,69.33,82,90.79,103.78],'cal/(mol*K)'), + H298 = (80.61,'kcal/mol'), + S298 = (94.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "INDENE", + molecule = +""" +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {8,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {4,S} {7,S} {9,D} +9 C u0 p0 c0 {1,S} {8,D} {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 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.28,39.78,48.65,55.78,66.17,73.3,83.68],'cal/(mol*K)'), + H298 = (40.49,'kcal/mol'), + S298 = (79.82,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "pdt55", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u1 p0 c0 {2,S} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 C u0 p0 c0 {4,S} {7,S} {10,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {10,S} {19,S} +10 C u0 p0 c0 {6,S} {9,S} {20,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.13,49.83,60.56,69.18,81.83,90.63,103.66],'cal/(mol*K)'), + H298 = (78.24,'kcal/mol'), + S298 = (94.81,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "pdt57", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,D} {14,S} +4 C u0 p0 c0 {3,D} {5,S} {15,S} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {16,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {17,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u1 p0 c0 {8,S} {10,S} {20,S} +10 C u0 p0 c0 {5,S} {6,S} {9,S} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.02,51.51,61.97,70.32,82.53,91.05,103.78],'cal/(mol*K)'), + H298 = (100.54,'kcal/mol'), + S298 = (95.99,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "pdt58", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {11,S} {12,S} +2 C u0 p0 c0 {1,D} {3,S} {13,S} +3 C u1 p0 c0 {2,S} {4,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {8,D} {18,S} +8 C u0 p0 c0 {7,D} {9,S} {19,S} +9 C u0 p0 c0 {8,S} {10,D} {20,S} +10 C u0 p0 c0 {6,S} {9,D} {21,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([39.62,51.66,61.84,70.06,82.22,90.76,103.59],'cal/(mol*K)'), + H298 = (96.71,'kcal/mol'), + S298 = (103.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "2HINDENE", + molecule = +""" +1 C u0 p0 c0 {2,D} {9,S} {10,S} +2 C u0 p0 c0 {1,D} {3,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {12,S} +4 C u0 p0 c0 {3,D} {5,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 C u0 p0 c0 {7,S} {9,D} {17,S} +9 C u0 p0 c0 {1,S} {5,S} {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 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([30.17,40.65,49.4,56.39,66.59,73.6,83.82],'cal/(mol*K)'), + H298 = (62.6,'kcal/mol'), + S298 = (79.2,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/thermo/libraries/C3.py b/input/thermo/libraries/C3.py new file mode 100644 index 0000000000..e8715a0edb --- /dev/null +++ b/input/thermo/libraries/C3.py @@ -0,0 +1,1140 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "C3" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = -1, + label = "prod_31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {10,S} {11,S} +6 C u1 p0 c0 {4,S} {12,S} {13,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 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "prod_32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u1 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "prod_1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u1 p0 c0 {4,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.41,36.27,42.93,48.38,56.69,62.74,72.15],'cal/(mol*K)'), + H298 = (55.11,'kcal/mol'), + S298 = (86,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "prod_2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.5,33.78,40.98,46.91,55.91,62.37,72.15],'cal/(mol*K)'), + H298 = (50.95,'kcal/mol'), + S298 = (79.74,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "prod_3", + molecule = +""" +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.23,31.12,37.95,43.55,51.99,58.01,67.09],'cal/(mol*K)'), + H298 = (28.98,'kcal/mol'), + S298 = (75.64,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "prod_4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([30.97,40.49,48.99,56.14,67.14,75.1,87.13],'cal/(mol*K)'), + H298 = (42.25,'kcal/mol'), + S298 = (92.36,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "prod_5", + molecule = +""" +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {2,S} {5,D} {14,S} +7 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.21,38.33,46.37,53.09,63.38,70.81,82.06],'cal/(mol*K)'), + H298 = (19.43,'kcal/mol'), + S298 = (84,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "prod_6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 C u1 p0 c0 {2,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([33.91,43.3,51.32,57.95,68.12,75.56,87.11],'cal/(mol*K)'), + H298 = (46.11,'kcal/mol'), + S298 = (92.82,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "prod_7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u1 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.34,35.5,41.98,47.47,56.07,62.39,72.1],'cal/(mol*K)'), + H298 = (76.21,'kcal/mol'), + S298 = (87.95,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "prod_8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {6,S} {13,S} +6 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {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 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.07,33.99,41.02,46.89,55.88,62.38,72.19],'cal/(mol*K)'), + H298 = (46.36,'kcal/mol'), + S298 = (78.86,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "prod_9", + molecule = +""" +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.94,31.59,38.29,43.81,52.18,58.16,67.19],'cal/(mol*K)'), + H298 = (26.03,'kcal/mol'), + S298 = (75.03,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "prod_10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([33.86,42.55,50.38,57.05,67.51,75.21,87.06],'cal/(mol*K)'), + H298 = (67.42,'kcal/mol'), + S298 = (95.42,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "prod_11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +7 C u0 p0 c0 {2,S} {5,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([31.44,40.64,48.99,56.08,67.09,75.09,87.16],'cal/(mol*K)'), + H298 = (37.76,'kcal/mol'), + S298 = (88.44,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "prod_12", + molecule = +""" +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +7 C u0 p0 c0 {2,S} {5,S} {16,S} {17,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 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.93,38.74,46.63,53.28,63.52,70.93,82.15],'cal/(mol*K)'), + H298 = (17.76,'kcal/mol'), + S298 = (81.84,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "prod_13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {5,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 C u1 p0 c0 {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([31.93,40.53,47.61,53.32,61.91,68.12,77.75],'cal/(mol*K)'), + H298 = (74.57,'kcal/mol'), + S298 = (88.38,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "prod_14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u1 p0 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {15,S} {16,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} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.9,37.97,45.6,51.79,61.06,67.66,77.67],'cal/(mol*K)'), + H298 = (56.55,'kcal/mol'), + S298 = (81.92,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "prod_15", + molecule = +""" +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {5,S} {7,D} +7 C u0 p0 c0 {6,D} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.03,35.61,42.8,48.62,57.3,63.46,72.74],'cal/(mol*K)'), + H298 = (49.78,'kcal/mol'), + S298 = (78.99,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "prod_16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u1 p0 c0 {1,S} {3,D} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {4,D} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {7,D} {14,S} +7 C u0 p0 c0 {6,D} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {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 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([31.98,39.86,46.74,52.48,61.35,67.82,77.73],'cal/(mol*K)'), + H298 = (96.68,'kcal/mol'), + S298 = (92.79,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "prod_17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u1 p0 c0 {4,S} {6,S} {7,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.53,38.29,45.76,51.87,61.11,67.72,77.72],'cal/(mol*K)'), + H298 = (51.79,'kcal/mol'), + S298 = (82.26,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "prod_18", + molecule = +""" +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {2,S} {5,D} {12,S} +7 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.53,35.79,42.83,48.59,57.25,63.41,72.71],'cal/(mol*K)'), + H298 = (45.09,'kcal/mol'), + S298 = (79.52,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "prod_19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u1 p0 c0 {4,S} {6,D} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.57,35.97,41.79,46.76,54.62,60.48,69.62],'cal/(mol*K)'), + H298 = (78.33,'kcal/mol'), + S298 = (92.15,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "prod_20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {14,S} {15,S} +7 C u0 p0 c0 {5,S} {16,S} {17,S} {18,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.91,42.72,49.74,55.76,65.32,72.47,83.55],'cal/(mol*K)'), + H298 = (70.04,'kcal/mol'), + S298 = (100.36,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "prod_21", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {11,S} {12,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 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([24.56,29.52,33.99,37.81,43.83,48.34,55.46],'cal/(mol*K)'), + H298 = (87.29,'kcal/mol'), + S298 = (82.24,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "prod_22", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {5,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {11,S} {12,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 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([20.09,26.8,32.61,37.36,44.5,49.58,57.22],'cal/(mol*K)'), + H298 = (55.36,'kcal/mol'), + S298 = (70.98,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "prod_23", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,T} +5 C u0 p0 c0 {4,T} {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 {3,S} +10 H u0 p0 c0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([22.59,27.1,30.74,33.69,38.23,41.61,46.96],'cal/(mol*K)'), + H298 = (128.11,'kcal/mol'), + S298 = (78.08,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "prod_24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u1 p0 c0 {3,S} {5,D} +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 {3,S} +10 H u0 p0 c0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([17.51,23.31,28.2,32.11,37.82,41.78,47.67],'cal/(mol*K)'), + H298 = (98.11,'kcal/mol'), + S298 = (68.17,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "prod_25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u1 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,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 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.55,33.55,38.74,43.1,49.9,54.93,62.71],'cal/(mol*K)'), + H298 = (117.33,'kcal/mol'), + S298 = (86.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "prod_26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.48,30.51,36.62,41.63,49.19,54.57,62.63],'cal/(mol*K)'), + H298 = (89.08,'kcal/mol'), + S298 = (76.12,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "prod_27", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u1 p0 c0 {4,D} {10,S} +6 C u0 p0 c0 {4,S} {11,S} {12,S} {13,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 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.79,34.01,39.22,43.51,50.16,55.08,62.73],'cal/(mol*K)'), + H298 = (120.58,'kcal/mol'), + S298 = (83.64,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "prod_28", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u1 p0 c0 {4,D} {6,S} +6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.45,30.44,36.53,41.56,49.15,54.54,62.62],'cal/(mol*K)'), + H298 = (89.67,'kcal/mol'), + S298 = (76.34,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "prod_29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,T} {7,S} +2 C u0 p0 c0 {1,T} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u1 p0 c0 {4,S} {6,D} +6 C u0 p0 c0 {5,D} {12,S} {13,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} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.19,33.48,38.8,43.2,50.01,55.01,62.75],'cal/(mol*K)'), + H298 = (119.21,'kcal/mol'), + S298 = (85.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "prod_30", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u1 p0 c0 {4,S} {6,D} +6 C u0 p0 c0 {2,S} {5,D} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([22.83,30.11,36.35,41.44,49.05,54.45,62.54],'cal/(mol*K)'), + H298 = (90.51,'kcal/mol'), + S298 = (77.3,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "prod_33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u1 p0 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,D} {10,S} +5 C u0 p0 c0 {4,D} {6,S} {11,S} +6 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.26,30.87,37.19,42.24,49.66,54.87,62.72],'cal/(mol*K)'), + H298 = (54.93,'kcal/mol'), + S298 = (74.21,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/thermo/libraries/Fulvene_H.py b/input/thermo/libraries/Fulvene_H.py new file mode 100644 index 0000000000..1a991d0580 --- /dev/null +++ b/input/thermo/libraries/Fulvene_H.py @@ -0,0 +1,274 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Fulvene_H" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "FULVENE", + molecule = +""" +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 C u0 p0 c0 {1,D} {11,S} {12,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([21.48,28.53,34.38,39.04,45.85,50.61,57.74],'cal/(mol*K)'), + H298 = (54.04,'kcal/mol'), + S298 = (70.03,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "C5H4CH3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u1 p0 c0 {1,S} {4,S} {6,S} +6 C u0 p0 c0 {5,S} {11,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.19,30.37,36.44,41.35,48.68,53.86,61.71],'cal/(mol*K)'), + H298 = (54.52,'kcal/mol'), + S298 = (75.71,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "C5H5CH2-1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +6 C u1 p0 c0 {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([24.42,31.78,37.91,42.8,49.99,55.07,62.77],'cal/(mol*K)'), + H298 = (79.12,'kcal/mol'), + S298 = (78.68,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "C5H5CH2-2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {4,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.26,30.87,37.19,42.24,49.66,54.87,62.72],'cal/(mol*K)'), + H298 = (54.93,'kcal/mol'), + S298 = (74.21,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "C5H5CH2-3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +6 C u1 p0 c0 {3,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([23.54,31.12,37.38,42.38,49.75,54.94,62.76],'cal/(mol*K)'), + H298 = (60.64,'kcal/mol'), + S298 = (74.23,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "biring1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u1 p0 c0 {2,S} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {11,S} +6 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([21.87,30.04,36.75,42.01,49.59,54.83,62.68],'cal/(mol*K)'), + H298 = (69.9,'kcal/mol'), + S298 = (71.66,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "cyC6H7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,D} {9,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u1 p0 c0 {1,S} {5,S} {13,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([22.06,29.66,36.11,41.34,49.1,54.54,62.63],'cal/(mol*K)'), + H298 = (50.64,'kcal/mol'), + S298 = (73.36,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "benzene", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([19.56,26.74,32.86,37.8,45.05,50.08,57.51],'cal/(mol*K)'), + H298 = (21.33,'kcal/mol'), + S298 = (64.22,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/thermo/libraries/naphthalene_H.py b/input/thermo/libraries/naphthalene_H.py new file mode 100644 index 0000000000..9881ca0866 --- /dev/null +++ b/input/thermo/libraries/naphthalene_H.py @@ -0,0 +1,634 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "naphthalene_H" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = 1, + label = "biCPD3ene", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {6,D} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 C u0 p0 c0 {3,D} {7,S} {10,S} +7 C u0 p0 c0 {6,S} {8,D} {15,S} +8 C u0 p0 c0 {7,D} {9,S} {16,S} +9 C u0 p0 c0 {8,S} {10,D} {17,S} +10 C u0 p0 c0 {6,S} {9,D} {18,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {9,S} +18 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([33.63,44.87,54.11,61.4,71.86,78.97,89.36],'cal/(mol*K)'), + H298 = (93.37,'kcal/mol'), + S298 = (87.33,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "adducta", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {5,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {12,S} +3 C u0 p0 c0 {2,D} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {6,S} {9,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.43,47.36,57.15,64.83,75.84,83.35,94.38],'cal/(mol*K)'), + H298 = (103.26,'kcal/mol'), + S298 = (91.96,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "adductb", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {14,S} +5 C u0 p0 c0 {1,S} {4,D} {15,S} +6 C u0 p0 c0 {2,S} {7,D} {10,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 {8,D} {10,S} {18,S} +10 C u1 p0 c0 {6,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.04,46.85,56.64,64.38,75.53,83.15,94.31],'cal/(mol*K)'), + H298 = (87.79,'kcal/mol'), + S298 = (90.05,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "adductc", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {12,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {8,D} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {14,S} +7 C u0 p0 c0 {6,S} {8,S} {15,S} {16,S} +8 C u0 p0 c0 {4,D} {7,S} {17,S} +9 C u0 p0 c0 {3,S} {10,D} {18,S} +10 C u0 p0 c0 {1,S} {9,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.28,47.09,56.84,64.54,75.64,83.23,94.35],'cal/(mol*K)'), + H298 = (91.89,'kcal/mol'), + S298 = (90.47,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "prod1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 C u0 p0 c0 {3,S} {7,S} {10,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u1 p0 c0 {8,S} {10,S} {18,S} +10 C u0 p0 c0 {3,S} {6,S} {9,S} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.69,46.98,56.98,64.77,75.84,83.35,94.37],'cal/(mol*K)'), + H298 = (110.21,'kcal/mol'), + S298 = (87.24,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "prod2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 C u1 p0 c0 {3,S} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {3,S} {9,D} {19,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.84,46.8,56.62,64.35,75.47,83.08,94.24],'cal/(mol*K)'), + H298 = (96.34,'kcal/mol'), + S298 = (88.71,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "prod4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {1,S} {9,D} {19,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 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([33.93,45.8,55.7,63.59,75.06,82.9,94.29],'cal/(mol*K)'), + H298 = (81.64,'kcal/mol'), + S298 = (86.42,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "prod5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,D} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {11,S} +3 C u0 p0 c0 {2,D} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u1 p0 c0 {4,D} {14,S} +6 C u0 p0 c0 {1,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {1,S} {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.53,47.63,56.92,64.39,75.35,82.96,94.2],'cal/(mol*K)'), + H298 = (115.68,'kcal/mol'), + S298 = (94.21,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "naphthalene", + molecule = +""" +1 C u0 p0 c0 {2,D} {10,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {4,S} {6,D} {10,S} +6 C u0 p0 c0 {5,D} {7,S} {15,S} +7 C u0 p0 c0 {6,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {1,S} {5,S} {9,D} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([31.94,42.88,52.08,59.62,70.72,78.68,90.24],'cal/(mol*K)'), + H298 = (36,'kcal/mol'), + S298 = (79.49,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "prod3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {11,S} +3 C u0 p0 c0 {1,S} {2,S} {4,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u1 p0 c0 {1,S} {5,S} {15,S} +7 C u0 p0 c0 {2,S} {8,D} {16,S} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {1,S} {9,D} {19,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([34.61,46.65,56.54,64.33,75.51,83.13,94.3],'cal/(mol*K)'), + H298 = (104.32,'kcal/mol'), + S298 = (85.86,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "biCPD_1", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {16,S} +7 C u0 p0 c0 {6,S} {8,D} {17,S} +8 C u0 p0 c0 {7,D} {9,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {6,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {7,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([35.2,47.8,58.3,66.6,78.49,86.56,98.23],'cal/(mol*K)'), + H298 = (76.66,'kcal/mol'), + S298 = (91.52,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "biCPD_2", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {10,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 {8,D} {10,S} {18,S} +10 C u0 p0 c0 {6,S} {9,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {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 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.93,48.52,58.35,66.27,77.92,86.02,98.04],'cal/(mol*K)'), + H298 = (74.7,'kcal/mol'), + S298 = (92.48,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "biCPD_3", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,D} {13,S} +4 C u0 p0 c0 {3,D} {5,S} {14,S} +5 C u0 p0 c0 {1,S} {4,S} {6,S} {15,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {6,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.24,48.93,58.72,66.58,78.13,86.17,98.11],'cal/(mol*K)'), + H298 = (74.12,'kcal/mol'), + S298 = (92.04,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "biCPD_4", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {13,S} +3 C u0 p0 c0 {2,D} {4,S} {14,S} +4 C u0 p0 c0 {3,S} {5,D} {15,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,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 {8,D} {10,S} {18,S} +10 C u0 p0 c0 {6,S} {9,S} {19,S} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,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 {9,S} +19 H u0 p0 c0 {10,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.87,48.9,58.96,67.01,78.75,86.82,98.62],'cal/(mol*K)'), + H298 = (66.94,'kcal/mol'), + S298 = (87.94,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "biCPD_5", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} +2 C u0 p0 c0 {1,S} {3,D} {13,S} +3 C u0 p0 c0 {2,D} {4,S} {14,S} +4 C u0 p0 c0 {3,S} {5,D} {15,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {6,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([36.97,48.98,58.99,66.98,78.62,86.65,98.46],'cal/(mol*K)'), + H298 = (67.91,'kcal/mol'), + S298 = (91.04,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "biCPD_6", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {11,S} +2 C u0 p0 c0 {1,D} {3,S} {12,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,D} {15,S} +5 C u0 p0 c0 {1,S} {4,D} {6,S} +6 C u0 p0 c0 {5,S} {7,D} {10,S} +7 C u0 p0 c0 {6,D} {8,S} {16,S} +8 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +9 C u0 p0 c0 {8,S} {10,D} {19,S} +10 C u0 p0 c0 {6,S} {9,D} {20,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {10,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([37.11,49.15,59.09,66.99,78.52,86.51,98.33],'cal/(mol*K)'), + H298 = (68.7,'kcal/mol'), + S298 = (89.76,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + diff --git a/input/thermo/libraries/vinylCPD_H.py b/input/thermo/libraries/vinylCPD_H.py new file mode 100644 index 0000000000..1accb8612d --- /dev/null +++ b/input/thermo/libraries/vinylCPD_H.py @@ -0,0 +1,1947 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "vinylCPD_H" +shortDesc = u"Cyclopentadiene pyrolysis in the presence of ethene" +longDesc = u""" +Calculated at the CBS-QB3 level + +Citation: + +Aäron G. Vandeputte, Shamel S. Merchant, Marko R. Djokic, Kevin M. Van Geem, +Guy B. Marin, William H. Green, "Detailed study of cyclopentadiene pyrolysis in the +presence of ethene: realistic pathways from C5H5 to naphthalene." (2016) +""" +entry( + index = -1, + 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 = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + label = "H", + molecule = +""" +multiplicity 2 +1 H u1 p0 c0 +""", + thermo = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + 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 = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = -1, + 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 = None, + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "vinylCPD", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {3,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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.48,35.21,42.6,48.55,57.32,63.49,72.74],'cal/(mol*K)'), + H298 = (54.52,'kcal/mol'), + S298 = (79.29,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "addA", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.06,37.93,45.56,51.79,61.1,67.72,77.72],'cal/(mol*K)'), + H298 = (71.36,'kcal/mol'), + S298 = (87.55,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "addB", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u1 p0 c0 {1,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.36,38.33,45.97,52.14,61.34,67.87,77.77],'cal/(mol*K)'), + H298 = (73.9,'kcal/mol'), + S298 = (86.07,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "addC", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.24,37.37,45.17,51.5,60.92,67.59,77.64],'cal/(mol*K)'), + H298 = (61.34,'kcal/mol'), + S298 = (85.03,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "addD", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +4 C u1 p0 c0 {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.74,37.72,45.42,51.69,61.06,67.71,77.73],'cal/(mol*K)'), + H298 = (74.75,'kcal/mol'), + S298 = (84.79,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "product1", + molecule = +""" +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} {4,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {3,S} {5,S} {13,S} +5 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.64,37.05,45.03,51.46,60.94,67.6,77.64],'cal/(mol*K)'), + H298 = (62.21,'kcal/mol'), + S298 = (79.16,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "product2", + molecule = +""" +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 u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.67,36.76,44.56,50.95,60.53,67.32,77.53],'cal/(mol*K)'), + H298 = (44.25,'kcal/mol'), + S298 = (80.51,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "product3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {12,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {13,S} +5 C u1 p0 c0 {4,S} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.94,35.75,44.09,50.77,60.58,67.43,77.61],'cal/(mol*K)'), + H298 = (63.77,'kcal/mol'), + S298 = (78.59,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "product4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {7,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.94,36.03,43.92,50.41,60.17,67.09,77.45],'cal/(mol*K)'), + H298 = (50.64,'kcal/mol'), + S298 = (78.23,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "product5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 C u1 p0 c0 {1,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {7,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.08,37.92,45.49,51.67,60.97,67.61,77.65],'cal/(mol*K)'), + H298 = (72.11,'kcal/mol'), + S298 = (83.92,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "product6", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {7,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} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.5,35.54,43.97,50.71,60.55,67.4,77.6],'cal/(mol*K)'), + H298 = (68.14,'kcal/mol'), + S298 = (76.39,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "product7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +3 C u1 p0 c0 {1,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29,37.82,45.4,51.59,60.9,67.53,77.58],'cal/(mol*K)'), + H298 = (50.68,'kcal/mol'), + S298 = (85.61,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "product8", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {3,S} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,S} {7,S} {11,S} +4 C u0 p0 c0 {2,S} {3,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.52,36.08,44.28,50.91,60.69,67.55,77.74],'cal/(mol*K)'), + H298 = (79.77,'kcal/mol'), + S298 = (80.18,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "product9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {7,S} {11,S} +4 C u1 p0 c0 {2,S} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.26,35.04,42.7,49.02,58.58,65.4,75.63],'cal/(mol*K)'), + H298 = (72.26,'kcal/mol'), + S298 = (77.23,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "product10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.05,37.08,44.86,51.22,60.72,67.46,77.6],'cal/(mol*K)'), + H298 = (48.83,'kcal/mol'), + S298 = (82.25,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "product11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {8,S} +2 C u0 p0 c0 {1,D} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {11,S} {12,S} +5 C u1 p0 c0 {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([31.38,39.87,47.02,52.84,61.62,67.95,77.69],'cal/(mol*K)'), + H298 = (67.69,'kcal/mol'), + S298 = (88.46,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "product12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u1 p0 c0 {1,S} {5,S} {14,S} +7 C u0 p0 c0 {1,D} {15,S} {16,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.03,37.11,44.85,51.17,60.67,67.42,77.59],'cal/(mol*K)'), + H298 = (53.97,'kcal/mol'), + S298 = (81.31,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "product13", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 C u0 p0 c0 {1,D} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {3,S} {6,D} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.18,34.75,42.05,48,56.91,63.21,72.65],'cal/(mol*K)'), + H298 = (46.84,'kcal/mol'), + S298 = (78.02,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "product14", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,D} +2 C u0 p0 c0 {1,S} {3,D} {8,S} +3 C u0 p0 c0 {2,D} {4,S} {9,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {1,S} {5,D} {13,S} +7 C u0 p0 c0 {1,D} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.05,34.62,41.92,47.89,56.83,63.16,72.64],'cal/(mol*K)'), + H298 = (42.9,'kcal/mol'), + S298 = (75.6,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "product15", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {8,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,D} {7,S} {11,S} +4 C u0 p0 c0 {2,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {3,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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.35,33.99,41.43,47.51,56.61,63.02,72.57],'cal/(mol*K)'), + H298 = (47.08,'kcal/mol'), + S298 = (75.54,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "product16", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {14,S} +7 C u1 p0 c0 {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([30.9,39.28,46.51,52.43,61.39,67.82,77.67],'cal/(mol*K)'), + H298 = (60.02,'kcal/mol'), + S298 = (85.55,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "product17", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {15,S} +7 C u1 p0 c0 {3,S} {6,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.2,35.3,43.7,50.5,60.4,67.3,77.5],'cal/(mol*K)'), + H298 = (74.29,'kcal/mol'), + S298 = (75.05,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "product18", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {7,S} +3 C u0 p0 c0 {2,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} {6,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {2,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([30.3,39.2,46.6,52.6,61.5,67.9,77.7],'cal/(mol*K)'), + H298 = (71.9,'kcal/mol'), + S298 = (83.07,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "product19", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u1 p0 c0 {2,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {2,S} {5,S} {7,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28,37.4,45.3,51.7,61.1,67.7,77.7],'cal/(mol*K)'), + H298 = (61.77,'kcal/mol'), + S298 = (80.32,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "product20", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u1 p0 c0 {5,S} {7,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,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 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28,36.8,44.5,50.9,60.5,67.4,77.6],'cal/(mol*K)'), + H298 = (41.34,'kcal/mol'), + S298 = (81.16,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "product21", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {13,S} +6 C u0 p0 c0 {5,D} {7,S} {14,S} +7 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.6,38.4,46,52.1,61.3,67.9,77.8],'cal/(mol*K)'), + H298 = (71.79,'kcal/mol'), + S298 = (86.1,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "product22", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} +6 C u0 p0 c0 {5,S} {7,D} {15,S} +7 C u0 p0 c0 {3,S} {6,D} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.7,38.5,46,52.2,61.4,67.9,77.8],'cal/(mol*K)'), + H298 = (71.24,'kcal/mol'), + S298 = (86.35,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "product23", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u1 p0 c0 {2,S} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {5,S} {7,S} {14,S} +7 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([24.6,34.7,43.2,50,60,67,77.4],'cal/(mol*K)'), + H298 = (77.43,'kcal/mol'), + S298 = (75.93,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "product24", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.6,36.8,44.6,51,60.6,67.3,77.5],'cal/(mol*K)'), + H298 = (46.96,'kcal/mol'), + S298 = (80.83,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "product25", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u1 p0 c0 {2,S} {4,S} {6,S} +4 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} {14,S} +7 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.8,35.5,43.8,50.5,60.4,67.3,77.6],'cal/(mol*K)'), + H298 = (73.44,'kcal/mol'), + S298 = (79.16,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "product26", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {7,S} +5 C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.13,38,45.64,51.86,61.16,67.77,77.75],'cal/(mol*K)'), + H298 = (74.69,'kcal/mol'), + S298 = (84.15,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "product29", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {6,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {13,S} +6 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +7 C u1 p0 c0 {2,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.07,35.99,44.32,50.99,60.78,67.61,77.76],'cal/(mol*K)'), + H298 = (122.34,'kcal/mol'), + S298 = (77.13,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "product31", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {7,S} {12,S} +6 C u0 p0 c0 {5,S} {13,S} {14,S} {15,S} +7 C u1 p0 c0 {2,S} {5,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.14,38.13,45.73,51.9,61.13,67.7,77.67],'cal/(mol*K)'), + H298 = (54.72,'kcal/mol'), + S298 = (82.84,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "product32", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {2,S} {5,S} {7,S} {13,S} +7 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.77,37.83,45.5,51.72,61.01,67.62,77.63],'cal/(mol*K)'), + H298 = (48.57,'kcal/mol'), + S298 = (82.58,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "product33", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u1 p0 c0 {4,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.61,34.52,41.14,46.48,54.37,59.92,68.21],'cal/(mol*K)'), + H298 = (68.17,'kcal/mol'), + S298 = (75.14,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "product34", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {5,S} {10,S} +4 C u1 p0 c0 {3,S} {5,S} {11,S} +5 C u0 p0 c0 {3,S} {4,S} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.54,33.9,40.84,46.35,54.4,59.98,68.26],'cal/(mol*K)'), + H298 = (111.3,'kcal/mol'), + S298 = (76.88,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "product35", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {11,S} +4 C u0 p0 c0 {3,D} {5,S} {12,S} +5 C u0 p0 c0 {4,S} {6,D} {7,S} +6 C u0 p0 c0 {5,D} {13,S} {14,S} +7 C u0 p0 c0 {2,S} {5,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.83,38.66,46.12,52.19,61.28,67.79,77.69],'cal/(mol*K)'), + H298 = (72.51,'kcal/mol'), + S298 = (87.52,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "product36", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u1 p0 c0 {2,S} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,S} {6,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {4,S} {5,S} {7,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([27.51,37.14,45.18,51.6,61.04,67.67,77.65],'cal/(mol*K)'), + H298 = (64.39,'kcal/mol'), + S298 = (79.77,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "product37", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u1 p0 c0 {5,S} {7,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.36,37.27,44.93,51.21,60.71,67.49,77.66],'cal/(mol*K)'), + H298 = (67.12,'kcal/mol'), + S298 = (83.09,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "product38", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {5,S} {7,S} {14,S} +7 C u1 p0 c0 {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([29.71,38.57,46.06,52.14,61.27,67.78,77.7],'cal/(mol*K)'), + H298 = (72.35,'kcal/mol'), + S298 = (85.54,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "product39", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,S} {12,S} {13,S} +6 C u0 p0 c0 {2,S} {5,S} {7,S} {14,S} +7 C u0 p0 c0 {2,S} {6,S} {15,S} {16,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([28.89,38.17,45.92,52.14,61.34,67.86,77.74],'cal/(mol*K)'), + H298 = (76.86,'kcal/mol'), + S298 = (80.94,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "product41", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {3,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.73,34.78,41.48,46.83,54.69,60.18,68.37],'cal/(mol*K)'), + H298 = (111.59,'kcal/mol'), + S298 = (81.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "product42", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u1 p0 c0 {5,S} {7,S} {13,S} +7 C u0 p0 c0 {2,S} {3,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.06,34.62,41.56,47,54.85,60.28,68.38],'cal/(mol*K)'), + H298 = (103.96,'kcal/mol'), + S298 = (77.63,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "BENZYL", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {7,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {2,S} {6,D} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.42,33.72,40.6,46.09,54.13,59.74,68.09],'cal/(mol*K)'), + H298 = (52.26,'kcal/mol'), + S298 = (75.21,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "product44", + molecule = +""" +multiplicity 2 +1 C u1 p0 c0 {2,D} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {3,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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.53,34.76,41.55,46.93,54.76,60.21,68.35],'cal/(mol*K)'), + H298 = (113.94,'kcal/mol'), + S298 = (80.55,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "product45", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {6,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 C u0 p0 c0 {3,S} {5,S} {7,S} {13,S} +7 C u1 p0 c0 {1,S} {6,S} {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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([24.43,33.25,40.52,46.24,54.45,60.07,68.35],'cal/(mol*K)'), + H298 = (96.7,'kcal/mol'), + S298 = (75.31,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "product46", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {9,S} +3 C u0 p0 c0 {2,S} {4,D} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {6,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {4,S} {5,S} {7,S} {13,S} +7 C u1 p0 c0 {1,S} {6,S} {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 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([24.73,33.2,40.28,45.92,54.13,59.81,68.2],'cal/(mol*K)'), + H298 = (103.42,'kcal/mol'), + S298 = (78.03,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "CPDyl", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u1 p0 c0 {1,S} {4,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([18.91,24.67,29.39,33.1,38.45,42.17,47.78],'cal/(mol*K)'), + H298 = (62.5,'kcal/mol'), + S298 = (64.84,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "FULVENE", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {11,S} {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 {6,S} +12 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([21.48,28.53,34.38,39.04,45.85,50.61,57.74],'cal/(mol*K)'), + H298 = (54.04,'kcal/mol'), + S298 = (70.03,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "CPD", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {7,S} +3 C u0 p0 c0 {2,S} {4,D} {8,S} +4 C u0 p0 c0 {3,D} {5,S} {9,S} +5 C u0 p0 c0 {1,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 = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([17.94,24.42,29.92,34.33,40.83,45.39,52.23],'cal/(mol*K)'), + H298 = (32.6,'kcal/mol'), + S298 = (65.73,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 51, + label = "BENZENE", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([19.56,26.74,32.86,37.8,45.05,50.08,57.51],'cal/(mol*K)'), + H298 = (21.33,'kcal/mol'), + S298 = (64.22,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 52, + label = "TOLUENE", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {12,S} +7 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {7,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([25.68,34.08,41.4,47.44,56.51,62.93,72.51],'cal/(mol*K)'), + H298 = (13.72,'kcal/mol'), + S298 = (80.65,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) + +entry( + index = 53, + label = "vinylCPDyl", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {8,S} {9,S} +2 C u0 p0 c0 {1,D} {3,S} {10,S} +3 C u0 p0 c0 {2,S} {4,D} {7,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 C u0 p0 c0 {4,S} {6,D} {12,S} +6 C u0 p0 c0 {5,D} {7,S} {13,S} +7 C u1 p0 c0 {3,S} {6,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 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} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([26.46,34.66,41.43,46.8,54.63,60.07,68.23],'cal/(mol*K)'), + H298 = (73.21,'kcal/mol'), + S298 = (79.4,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" + +""", +) +