diff --git a/input/kinetics/families/H_Abstraction/groups.py b/input/kinetics/families/H_Abstraction/groups.py index 5351aba7d5..4191c3fc67 100644 --- a/input/kinetics/families/H_Abstraction/groups.py +++ b/input/kinetics/families/H_Abstraction/groups.py @@ -7056,6 +7056,28 @@ kinetics = None, ) +entry( + index = 442, + label = "Cl_rad", + group = +""" +1 *3 Cl1s u1 +""", + kinetics = None, +) + +entry( + index = 443, + label = "HCl", + group = +""" +1 *1 Cl1s u0 {2,S} +2 *2 H u0 {1,S} +""", + kinetics = None, +) + + tree( """ L1: X_H_or_Xrad_H_Xbirad_H_Xtrirad_H @@ -7329,6 +7351,7 @@ L3: N5_H L4: N5dc_H L5: N5dc/H/NonDeOO + L3: HCl L1: Y_rad_birad_trirad_quadrad L2: Y_1centerquadrad L3: C_quintet @@ -7584,6 +7607,7 @@ L7: N3d_rad/OneDeCdd_O L3: N5_rad L4: N5dc_rad + L3: Cl_rad """ ) diff --git a/input/kinetics/families/H_Abstraction/training/dictionary.txt b/input/kinetics/families/H_Abstraction/training/dictionary.txt index fcb4146cf0..157055b253 100644 --- a/input/kinetics/families/H_Abstraction/training/dictionary.txt +++ b/input/kinetics/families/H_Abstraction/training/dictionary.txt @@ -1029,10 +1029,10 @@ C2H4 C2H3 multiplicity 2 -1 *3 C u1 p0 c0 {2,D} {3,S} -2 C u0 p0 c0 {1,D} {4,S} {5,S} +1 C u0 p0 c0 {2,D} {3,S} {4,S} +2 *3 C u1 p0 c0 {1,D} {5,S} 3 H u0 p0 c0 {1,S} -4 H u0 p0 c0 {2,S} +4 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {2,S} C3H5O-3 @@ -1415,36 +1415,36 @@ H2S 3 H u0 p0 c0 {1,S} C4H10 -1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 *2 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 *1 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} C4H10b -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} -3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} -4 C u0 p0 c0 {3,S} {12,S} {13,S} {14,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 *2 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {4,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} iC4H10 1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} @@ -1527,13 +1527,13 @@ multiplicity 2 13 H u0 p0 c0 {4,S} C3H4-1 -1 *1 C u0 p0 c0 {2,D} {4,S} {5,S} -2 C u0 p0 c0 {1,D} {3,D} -3 C u0 p0 c0 {2,D} {6,S} {7,S} +1 *1 C u0 p0 c0 {3,D} {4,S} {5,S} +2 C u0 p0 c0 {3,D} {6,S} {7,S} +3 C u0 p0 c0 {1,D} {2,D} 4 *2 H u0 p0 c0 {1,S} 5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {3,S} -7 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} C4H6 1 C u0 p0 c0 {2,T} {5,S} @@ -1601,45 +1601,45 @@ multiplicity 2 CH2CH2CH3 multiplicity 2 -1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} -2 H u0 p0 c0 {1,S} -3 H u0 p0 c0 {1,S} -4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} -5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} -6 H u0 p0 c0 {4,S} -7 H u0 p0 c0 {4,S} -8 H u0 p0 c0 {5,S} -9 H u0 p0 c0 {5,S} -10 H u0 p0 c0 {5,S} +1 *1 C u1 p0 c0 {2,S} {3,S} {4,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} CH3CHCH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -5 H u0 p0 c0 {1,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {4,S} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} CH3CHCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} -3 H u0 p0 c0 {2,S} -4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} -5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {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 {5,S} +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 *1 C u1 p0 c0 {1,S} {3,S} {4,S} +3 H u0 p0 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {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 {5,S} CHCH2 multiplicity 2 @@ -1676,17 +1676,17 @@ multiplicity 2 CH2CCH2CH3 multiplicity 2 -1 C u0 p0 c0 {2,D} {5,S} {6,S} -2 *1 C u1 p0 c0 {1,D} {3,S} -3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,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} -9 H u0 p0 c0 {4,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 *1 C u1 p0 c0 {1,D} {3,S} +3 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +4 C u0 p0 c0 {3,S} {9,S} {10,S} {11,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} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} CH2CCH multiplicity 2 @@ -1959,18 +1959,18 @@ multiplicity 2 5 H u0 p0 c0 {4,S} C5H12 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {9,S} -3 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} -4 C u0 p0 c0 {2,S} {5,S} {13,S} {14,S} -5 C u0 p0 c0 {4,S} {15,S} {16,S} {17,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 *2 H u0 p0 c0 {2,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} 10 H u0 p0 c0 {3,S} 11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {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} @@ -1997,71 +1997,71 @@ multiplicity 2 16 H u0 p0 c0 {5,S} C5H10-1 -1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {3,D} {4,S} -3 C u0 p0 c0 {2,D} {9,S} {10,S} -4 *1 C u0 p0 c0 {2,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {4,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {4,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} 7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 *2 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C5H10-2 -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,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 *1 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} 6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 *2 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C5H10-3 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {9,S} -4 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {1,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} 8 H u0 p0 c0 {2,S} -9 *2 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} 14 H u0 p0 c0 {5,S} 15 H u0 p0 c0 {5,S} C5H10-4 -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 *1 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} -5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} -6 H u0 p0 c0 {1,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 *2 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} +1 *1 C u0 p0 c0 {4,S} {9,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {12,S} {13,S} {14,S} +3 C u0 p0 c0 {5,S} {6,S} {7,S} {8,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {3,S} {4,D} {15,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {2,S} 15 H u0 p0 c0 {5,S} C5H9-1 @@ -2161,3 +2161,963 @@ multiplicity 2 10 H u0 p0 c0 {5,S} 11 H u0 p0 c0 {5,S} 12 H u0 p0 c0 {5,S} + +Cl +multiplicity 2 +1 *3 Cl u1 p3 c0 + +HCl +1 *1 Cl u0 p3 c0 {2,S} +2 *2 H u0 p0 c0 {1,S} + +C3H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 *3 C u1 p0 c0 {1,S} {9,S} {10,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} + +C4H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {2,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H9-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {4,S} {10,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C2H4O +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,D} {7,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} +7 *2 H u0 p0 c0 {2,S} + +C2H3O +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,D} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 O u0 p2 c0 {2,D} + +CH4O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 O u0 p2 c0 {1,S} {6,S} +3 *2 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} + +CH3O +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {3,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {2,S} + +CH4O-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 O u0 p2 c0 {1,S} {6,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} + +CH3O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 O u1 p2 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} + +C2H6O +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C2H5O +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {7,S} +3 O u0 p2 c0 {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C2H6O-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {9,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} + +C2H5O-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *3 C u1 p0 c0 {1,S} {6,S} {7,S} +3 O u0 p2 c0 {1,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C5H10O2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 *1 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 *2 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +C5H9O2 +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} {6,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {2,S} {13,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C5H10O2-2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 *2 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +C5H9O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {3,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C5H10O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {6,S} {16,D} {17,S} +6 O u0 p2 c0 {3,S} {5,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 *2 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 O u0 p2 c0 {5,D} +17 H u0 p0 c0 {5,S} + +C5H9O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +2 C u0 p0 c0 {4,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {14,S} +5 C u0 p0 c0 {6,S} {15,S} {16,D} +6 O u0 p2 c0 {2,S} {5,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 O u0 p2 c0 {5,D} + +C5H12-2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 *1 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 *2 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} + +C5H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {15,S} {16,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} + +C3H3 +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 *3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C5H10 +1 *1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +4 C u0 p0 c0 {3,S} {5,S} {12,S} {13,S} +5 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +6 *2 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} + +C5H9 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +5 *3 C u1 p0 c0 {3,S} {4,S} {14,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} + +C4H8-8 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} +5 *2 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +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} + +C4H7-6 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +4 *3 C u1 p0 c0 {2,S} {3,S} {11,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} + +C4H8O2 +1 *1 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 O u0 p2 c0 {1,S} {4,S} +6 O u0 p2 c0 {2,S} {3,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} + +C4H7O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {4,S} {5,S} {11,S} {12,S} +4 *3 C u1 p0 c0 {3,S} {6,S} {13,S} +5 O u0 p2 c0 {1,S} {3,S} +6 O u0 p2 c0 {2,S} {4,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} + +C6H12O2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 *1 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 *2 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {4,S} {7,S} {17,D} +6 *3 C u1 p0 c0 {2,S} {18,S} {19,S} +7 O u0 p2 c0 {3,S} {5,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 O u0 p2 c0 {5,D} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} + +C6H12O2-2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 *1 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 *2 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {15,S} {16,S} {17,S} +4 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +5 *3 C u1 p0 c0 {1,S} {3,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,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 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} + +C6H12O2-3 +1 *1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 *2 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {1,S} {2,S} {18,S} +6 C u0 p0 c0 {4,S} {7,S} {19,D} +7 O u0 p2 c0 {2,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} + +C6H12O2-4 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {9,S} +3 *1 C u0 p0 c0 {1,S} {7,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {5,S} {7,S} {20,D} +7 O u0 p2 c0 {3,S} {6,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 *2 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 O u0 p2 c0 {6,D} + +C6H11O2-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +4 C u0 p0 c0 {6,S} {15,S} {16,S} {17,S} +5 *3 C u1 p0 c0 {2,S} {7,S} {19,S} +6 C u0 p0 c0 {4,S} {7,S} {18,D} +7 O u0 p2 c0 {5,S} {6,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 O u0 p2 c0 {6,D} +19 H u0 p0 c0 {5,S} + +C2H6O-3 +1 *1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 O u0 p2 c0 {1,S} {2,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} + +C2H5O-3 +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {5,S} {6,S} +2 *3 C u1 p0 c0 {3,S} {7,S} {8,S} +3 O u0 p2 c0 {1,S} {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} + +C6H12 +1 *1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {5,S} {13,S} {14,S} +5 C u0 p0 c0 {4,S} {6,S} {15,S} {16,S} +6 C u0 p0 c0 {1,S} {5,S} {17,S} {18,S} +7 *2 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {6,S} + +C6H11 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {6,S} {15,S} {16,S} +6 *3 C u1 p0 c0 {4,S} {5,S} {17,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} + +C7H8 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {7,S} +2 C u0 p0 c0 {1,B} {4,B} {8,S} +3 C u0 p0 c0 {1,B} {6,B} {10,S} +4 C u0 p0 c0 {2,B} {5,B} {9,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {3,B} {5,B} {12,S} +7 *3 C u1 p0 c0 {1,S} {13,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} + +C7H8-2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 *1 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 *2 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-2 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {7,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {5,B} {12,S} +5 C u0 p0 c0 {4,B} {6,B} {13,S} +6 C u0 p0 c0 {5,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {2,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H8-3 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 *1 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 *2 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {5,B} +3 C u0 p0 c0 {2,B} {4,B} {11,S} +4 C u0 p0 c0 {3,B} {6,B} {12,S} +5 C u0 p0 c0 {2,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C7H8-4 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 *1 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 *2 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} + +C7H7-4 +multiplicity 2 +1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {6,B} {12,S} +5 C u0 p0 c0 {3,B} {7,B} {13,S} +6 C u0 p0 c0 {4,B} {7,B} {14,S} +7 *3 C u1 p0 c0 {5,B} {6,B} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} + +C4H9-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 *3 C u1 p0 c0 {1,S} {12,S} {13,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} + +C4H9-4 +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {4,S} {8,S} {9,S} {10,S} +3 C u0 p0 c0 {4,S} {11,S} {12,S} {13,S} +4 *3 C u1 p0 c0 {1,S} {2,S} {3,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} + +C3H6-4 +1 *1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {2,S} {8,S} {9,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} + +C3H5-3 +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,S} {6,S} {7,S} +3 *3 C u1 p0 c0 {1,S} {2,S} {8,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {3,S} + +C3H4 +1 *1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {7,S} +4 *2 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {3,S} + +C3H3-2 +multiplicity 2 +1 *3 C u1 p0 c0 {2,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {3,T} +3 C u0 p0 c0 {2,T} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} + +C6H6 +1 *1 C u0 p0 c0 {2,B} {6,B} {8,S} +2 C u0 p0 c0 {1,B} {3,B} {9,S} +3 C u0 p0 c0 {2,B} {4,B} {10,S} +4 C u0 p0 c0 {3,B} {5,B} {11,S} +5 C u0 p0 c0 {4,B} {6,B} {12,S} +6 C u0 p0 c0 {1,B} {5,B} {7,S} +7 H u0 p0 c0 {6,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} + +C6H5 +multiplicity 2 +1 C u0 p0 c0 {2,B} {3,B} {8,S} +2 C u0 p0 c0 {1,B} {4,B} {7,S} +3 C u0 p0 c0 {1,B} {5,B} {9,S} +4 C u0 p0 c0 {2,B} {6,B} {10,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 *3 C u1 p0 c0 {4,B} {5,B} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} + +C8H10 +1 *1 C u0 p0 c0 {2,S} {8,S} {9,S} {16,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {11,S} +4 C u0 p0 c0 {2,B} {7,B} {15,S} +5 C u0 p0 c0 {3,B} {6,B} {12,S} +6 C u0 p0 c0 {5,B} {7,B} {13,S} +7 C u0 p0 c0 {4,B} {6,B} {14,S} +8 *2 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {16,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {4,S} +16 C u0 p0 c0 {1,S} {10,S} {17,S} {18,S} +17 H u0 p0 c0 {16,S} +18 H u0 p0 c0 {16,S} + +C8H9 +1 *3 C u1 p0 c0 {2,S} {8,S} {15,S} +2 C u0 p0 c0 {1,S} {3,B} {4,B} +3 C u0 p0 c0 {2,B} {5,B} {10,S} +4 C u0 p0 c0 {2,B} {7,B} {14,S} +5 C u0 p0 c0 {3,B} {6,B} {11,S} +6 C u0 p0 c0 {5,B} {7,B} {12,S} +7 C u0 p0 c0 {4,B} {6,B} {13,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {15,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {4,S} +15 C u0 p0 c0 {1,S} {9,S} {16,S} {17,S} +16 H u0 p0 c0 {15,S} +17 H u0 p0 c0 {15,S} + +C9H12 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *1 C u0 p0 c0 {1,S} {3,S} {4,S} {13,S} +3 C u0 p0 c0 {2,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {17,S} +6 C u0 p0 c0 {5,B} {7,B} {18,S} +7 C u0 p0 c0 {6,B} {8,B} {19,S} +8 C u0 p0 c0 {7,B} {9,B} {20,S} +9 C u0 p0 c0 {4,B} {8,B} {21,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 *2 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} + +C9H11 +1 C u0 p0 c0 {2,S} {10,S} {11,S} {12,S} +2 *3 C u1 p0 c0 {1,S} {3,S} {4,S} +3 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,B} {9,B} +5 C u0 p0 c0 {4,B} {6,B} {16,S} +6 C u0 p0 c0 {5,B} {7,B} {17,S} +7 C u0 p0 c0 {6,B} {8,B} {18,S} +8 C u0 p0 c0 {7,B} {9,B} {19,S} +9 C u0 p0 c0 {4,B} {8,B} {20,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} diff --git a/input/kinetics/families/H_Abstraction/training/reactions.py b/input/kinetics/families/H_Abstraction/training/reactions.py index 3a0411e921..b3ff8659e6 100644 --- a/input/kinetics/families/H_Abstraction/training/reactions.py +++ b/input/kinetics/families/H_Abstraction/training/reactions.py @@ -2913,3 +2913,844 @@ doi: 10.1021/acs.jpca.6b12890 """, ) + + +entry( + index = 1233, + label = "Cl + CH4b <=> HCl + CH3_p23", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.36534e-19, 'cm^3/(molecule*s)'), + n = 2.6, + Ea = (3201.07, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + CH4 <=> HCl + CH3""", + longDesc = +u""" +Kinetics of Cl atom reactions with methane, ethane, and propane from 292 to 800 K +J. S. Pilgrim, A. McIlroy, and C. A. Taatjes, J. Phys. Chem. A 101, 1873 (1997) +PLP-LIF Measurement from 292-800 K +""", +) + +entry( + index = 1234, + label = "Cl + C2H6 <=> HCl + C2H5", + degeneracy = 6, + kinetics = Arrhenius( + A = (7.23e-13, 'cm^3/(molecule*s)'), + n = 0.7, + Ea = (-972.793, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C2H6 <=> HCl + C2H5""", + longDesc = +u""" +Kinetics of Reactions of Cl Atoms with Ethane, Chloroethane, and 1,1-Dichloroethane +Bryukov, M. G., Slagle, I. R., and Knyazev, V. D.: J. Phys. Chem. A., 107, 6565, 2003. +Fit to multiple experimental measurements from 200-1000 K, including PLP experiments of 1997 Pilgrim +""", +) + +entry( + index = 1235, + label = "Cl + C3H8b <=> HCl + C3H7-2", + degeneracy = 6, + kinetics = Arrhenius( + A = (8.26e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (748.302, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C3H8 <=> HCl + nC3H7""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 1236, + label = "Cl + C3H8 <=> HCl + C3H7", + degeneracy = 2, + kinetics = Arrhenius( + A = (6.02e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (-623.585, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C3H8 <=> HCl + iC3H7""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-700 K +""", +) + +entry( + index = 1237, + label = "Cl + C4H10 <=> HCl + C4H9", + degeneracy = 6, + kinetics = Arrhenius( + A = (9.02e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (997.737, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-1""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 1238, + label = "Cl + C4H10b <=> HCl + C4H9-2", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.21e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (-457.296, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + nC4H10 <=> HCl + C4H9-2""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 290-600 K +""", +) + +entry( + index = 1239, + label = "Cl + CH2O <=> HCl + HCO_r3", + degeneracy = 2, + kinetics = Arrhenius( + A = (8.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (282.692, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + HCHO <=> HCl + HCO""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 1240, + label = "Cl + C2H4O <=> HCl + C2H3O", + degeneracy = 1, + kinetics = Arrhenius(A=(8e-11, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Cl + CH3CHO <=> HCl + CH3CO""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 210-340 K +""", +) + +entry( + index = 1241, + label = "Cl + C3H6O-3 <=> HCl + C3H5O-3", + degeneracy = 6, + kinetics = Arrhenius( + A = (1.5e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (4905.54, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + CH3COCH3 <=> HCl + CH3COCH2""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 215-440 K +""", +) + +entry( + index = 1242, + label = "Cl + CH4O <=> HCl + CH3O", + degeneracy = 3, + kinetics = Arrhenius( + A = (7.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (623.585, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + CH3OH <=> HCl + CH2OH""", + longDesc = +u""" +IUPAC recommendation: http://iupac.pole-ether.fr +from 200-500 K +""", +) + +entry( + index = 1243, + label = "Cl + CH4O-2 <=> HCl + CH3O-2", + degeneracy = 1, + kinetics = Arrhenius( + A = (9.65431e-19, 'cm^3/(molecule*s)'), + n = 2.5, + Ea = (30470, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + CH3OH <=> HCl + CH3O""", + longDesc = +u""" +Theoretical study of the kinetics of the hydrogen abstraction from methanol. 2. Reaction of methanol with chlorine and bromine atoms +Jodkowski, J.T.; Rayez, M-T.; Rayez, J-C.; Berces, T.; Dobe, S., JPCA, 102, 9230-9243, 1998 +300-1000 K, Theoretical Predictions +""", +) + +entry( + index = 1244, + label = "Cl + C2H6O <=> HCl + C2H5O", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.44e-10, 'cm^3/(molecule*s)'), + n = -0.089, + Ea = (-374.151, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C2H5OH <=> HCl + CH3CHOH""", + longDesc = +u""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 1245, + label = "Cl + C2H6O-2 <=> HCl + C2H5O-2", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.13e-13, 'cm^3/(molecule*s)'), + n = 0.7494, + Ea = (-374.151, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C2H5OH <=> HCl + CH2CH2OH""", + longDesc = +u""" +Absolute and Site-Specific Abstraction Rate Coefficients for Reactions of Cl with CH3CH2 OH, CH3CD2OH, and CD3CH2OH Between 295 and 600 K +Taatjes, C. A., Christensen, L. K., Hurley M. D. and Wallington, T. J.: J. Phys. Chem. A, 103, 9805, 1999. +LP-IR experiments from 295-600 K +""", +) + +entry( + index = 1246, + label = "Cl + H2O <=> HCl + OH", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.79e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (72086.5, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + H2O <=> HCl + OH""", + longDesc = +u""" +Evaluated kinetic data for high temperature reactions. Volume 4 Homogeneous gas phase reactions of halogen- and cyanide- containing species +Baulch, D.L.; Duxbury, J.; Grant, S.J.; Montague, D.C., J. Phys. Chem. Ref. Data, 10, 1981. +210-500 K +""", +) + +entry( + index = 1247, + label = "Cl + H2O2 <=> HCl + HO2_r3", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (8148.18, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + H2O2 <=> HCl + HO2""", + longDesc = +u""" +Evaluated kinetic and photochemical data for atmospheric chemistry: Volume III - gas phase reactions of inorganic halogens +Atkinson, R.;Baulch, D.L.;Cox, R.A.;Crowley, J.N.;Hampson, R.F.;Hynes, R.G.;Jenkin, M.E.;Rossi, M.J.;Troe, J., Atmos. Chem. Phys., 7, 981-1191, 2007 +260-430 K +""", +) + +entry( + index = 1248, + label = "Cl + H2 <=> HCl + H", + degeneracy = 2, + kinetics = Arrhenius( + A = (4.59e-16, 'cm^3/(molecule*s)'), + n = 1.588, + Ea = (13984.9, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + H2 <=> HCl + H""", + longDesc = +u""" +Thermal rate constants for the Cl+H2 and Cl+D2 reactions between 296 and 3000 K +Kumaran, S.S.; Lim, K.P.; Michael, J.V., J. Chem. Phys., 101, 9487 - 9498, 1994 +200-2950 K, from fit to experimental data +""", +) + +entry( + index = 1249, + label = "Cl + C5H10O2 <=> HCl + C5H9O2", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.24e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2500.16, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-1""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 1250, + label = "Cl + C5H10O2-2 <=> HCl + C5H9O2-2", + degeneracy = 2, + kinetics = Arrhenius( + A = (3.32e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-2""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 1251, + label = "Cl + C5H10O2-3 <=> HCl + C5H9O2-3", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.05e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C4H9OCHO <=> HCl + C4H8OCHO-3""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +212-423 K, experimental measurement +""", +) + +entry( + index = 1252, + label = "Cl + C5H12-2 <=> HCl + C5H11", + degeneracy = 12, + kinetics = Arrhenius( + A = (2.79e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3849.6, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + neoC5H12 <=> HCl + neoC5H11""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1253, + label = "Cl + C3H4-1 <=> HCl + C3H3", + degeneracy = 4, + kinetics = Arrhenius( + A = (1.40759e-16, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4400.02, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + aC3H4 <=> HCl + C3H3""", + longDesc = +u""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 1254, + label = "Cl + C5H10 <=> HCl + C5H9", + degeneracy = 10, + kinetics = Arrhenius( + A = (4.87e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2419.51, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + cC5H10 <=> HCl + cC5H9""", + longDesc = +u""" +The study of chlorine atom reactions in the gas phase +Pritchard, H.O.; Pyke, J.B.; Trotman-Dickenson, A.F., JACS, 77, 1955 +298-484 K, experimental measurement +""", +) + +entry( + index = 1255, + label = "Cl + C4H8-8 <=> HCl + C4H7-6", + degeneracy = 8, + kinetics = Arrhenius( + A = (4.25e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3449.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + cC4H8 <=> HCl + cC4H7""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1256, + label = "Cl + C4H8O2 <=> HCl + C4H7O2", + degeneracy = 8, + kinetics = Arrhenius( + A = (2.27e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (300.152, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + Dioxane14 <=> HCl + Dioxanyl14""", + longDesc = +u""" +Experimental and Theoretical Investigation of the Kinetics of the Reaction of Atomic Chlorine with 1,4-Dioxane +Giri, B.R.; Roscoe, J.M.; Gonzalez-Garcia, N.; Olzmann, M.; Lo, J.MH.; Marriott, R.A., JPCA, 115, 2011, 5105-5111 +292-360 K, theoretical prediction matched to experiment +""", +) + +entry( + index = 1257, + label = "Cl + C6H12O2 <=> HCl + C6H11O2", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.32e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2930.02, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-1""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1258, + label = "Cl + C6H12O2-2 <=> HCl + C6H11O2-2", + degeneracy = 2, + kinetics = Arrhenius( + A = (3.32e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (1249.67, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-2""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1259, + label = "Cl + C6H12O2-3 <=> HCl + C6H11O2-3", + degeneracy = 2, + kinetics = Arrhenius( + A = (2.62e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (2089.43, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-3""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1260, + label = "Cl + C6H12O2-4 <=> HCl + C6H11O2-4", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.66e-12, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3759.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C4H9OC(CH3)O <=> HCl + C4H8OC(CH3)O-4""", + longDesc = +u""" +Free-radical substitution in aliphatic compounds. Part XIV. The halogenation of esters of butan-1-ol +Singh, H.; Tedder, J.M., J. Chem. Soc. B, 1966 +313-433 K, experimental measurement +""", +) + +entry( + index = 1261, + label = "Cl + C2H6O-3 <=> HCl + C2H5O-3", + degeneracy = 6, + kinetics = Arrhenius(A=(1.76e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Cl + CH3OCH3 <=> HCl + CH3OCH2""", + longDesc = +u""" +Rate constants for the reaction of atomic chlorine with methanol and dimethyl ether from 200 to 500 K +Michael, J.V.; Nava, D.F.; Payne, W.A.; Stief, L.J., J. Chem. Phys., 70, 1979 +200-500 K, experimental measurement +""", +) + +entry( + index = 1262, + label = "Cl + C3H6 <=> HCl + C3H5", + degeneracy = 3, + kinetics = Arrhenius( + A = (4.9e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (748.302, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C3H6 <=> HCl + aC3H5""", + longDesc = +u""" +Infrared absorption probing of the Cl + C3H6 reaction: rate coefficients for HCl production between 290 and 800 K +Pilgrim, J.S.; Taatjes, C.A., JPCA, 101, 5776-5782, 1997 +293-800 K, experimental measurement +""", +) + +entry( + index = 1263, + label = "Cl + C6H12 <=> HCl + C6H11", + degeneracy = 12, + kinetics = Arrhenius(A=(2.41e-10, 'cm^3/(molecule*s)'), n=0, Ea=(0, 'J/mol'), T0=(1, 'K')), + rank = 1, + shortDesc = u"""Cl + cC6H12 <=> HCl + cC6H11""", + longDesc = +u""" +Kinetic and mechanistic studies of the reactions of cyclopentylperoxy and cyclohexylperoxy radicals with HO2 +Rowley, D.M.; Lesclaux, R.; Lightfoot, P.D.; Noziere, B.; Wallingotn, T.J.; Hurley, M.D., JPC, 96, 1992, 4889-4894 +248-364 K, experimental measurement +""", +) + +entry( + index = 1264, + label = "Cl + C7H8 <=> HCl + C7H7", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.59e-12, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + C6H5CH2""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +""", +) + +entry( + index = 1265, + label = "Cl + C7H8-2 <=> HCl + C7H7-2", + degeneracy = 2, + kinetics = Arrhenius( + A = (6.88e-45, 'cm^3/(molecule*s)'), + n = 10.876, + Ea = (-22746.7, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + o-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 1266, + label = "Cl + C7H8-3 <=> HCl + C7H7-3", + degeneracy = 2, + kinetics = Arrhenius( + A = (4.98e-43, 'cm^3/(molecule*s)'), + n = 10.407, + Ea = (-20733.8, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + m-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 1267, + label = "Cl + C7H8-4 <=> HCl + C7H7-4", + degeneracy = 1, + kinetics = Arrhenius( + A = (1.75e-27, 'cm^3/(molecule*s)'), + n = 5.626, + Ea = (-1163.19, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH3 <=> HCl + p-C6H4CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K +""", +) + +entry( + index = 1268, + label = "Cl + iC4H10 <=> HCl + C4H9-3", + degeneracy = 9, + kinetics = Arrhenius( + A = (1.94e-10, 'cm^3/(molecule*s)'), + n = 0, + Ea = (3429.72, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + iC4H10 <=> HCl + iC4H9""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1269, + label = "Cl + iC4H10b <=> HCl + C4H9-4", + degeneracy = 1, + kinetics = Arrhenius( + A = (2.82e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (79.8189, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + iC4H10 <=> HCl + tC4H9""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1270, + label = "Cl + C3H6-4 <=> HCl + C3H5-3", + degeneracy = 6, + kinetics = Arrhenius( + A = (8.97e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (17289.9, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + cC3H6 <=> HCl + cC3H5""", + longDesc = +u""" +Competitive chlorination reactions in the gas phase: hydrogen and C1-C5 saturated hydrocarbons +Knox, J.H.; Nelson, R.L., Trans. Faraday Soc., 55, 1959 +193-593 K, experimental measurement +""", +) + +entry( + index = 1271, + label = "Cl + C3H4 <=> HCl + C3H3-2", + degeneracy = 3, + kinetics = Arrhenius( + A = (1.41e-17, 'cm^3/(molecule*s)'), + n = 2, + Ea = (4159.73, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + pC3H4 <=> HCl + C3H3""", + longDesc = +u""" +Infrared frequency-modulation probing of Cl + C3H4 (allene, propyne) reactions: kinetics of HCl production from 292 to 850 K +Farrell, J.T.; Taatjes, C.A., J. Phys. Chem. A, 102, 1998, 4846-4856 +292-850 K, experimental measurement +""", +) + +entry( + index = 1272, + label = "Cl + C2H4 <=> HCl + C2H3", + degeneracy = 4, + kinetics = Arrhenius( + A = (6.19e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (28269.2, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + Ethene <=> HCl + C2H3""", + longDesc = +u""" +Infrared absorption probing of the Cl + Ethene reaction: direct measurement of Arrhenius parameters for hydrogen abstraction +Pilgrim, J.S.; Taatjes, C.A., J. Phys. Chem. A, 101, 1997, 4172-4177 +500-800 K, experimental measurement +""", +) + +entry( + index = 1273, + label = "Cl + C6H6 <=> HCl + C6H5", + degeneracy = 6, + kinetics = Arrhenius( + A = (6.1e-11, 'cm^3/(molecule*s)'), + n = 0, + Ea = (31600, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 1, + shortDesc = u"""Cl + C6H6 <=> HCl + C6H5""", + longDesc = +u""" +Studies of the kinetics and thermochemistry of the forward and reverse reaction Cl+C6H6=HCl+C6H5 +Alecu, I.M.; Gao, Y.D.; Hsieh, P.C.; Sand, J.P.; Ors, A.; McLeod, A.; Marshall, P., JPCA, 111, 3970-3976, 2007 +296-922 K, experimental measurement +""", +) + +entry( + index = 1274, + label = "Cl + C8H10 <=> HCl + C8H9", + degeneracy = 2, + kinetics = Arrhenius( + A = (1.06e-12, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH2CH3 <=> HCl + C6H5CHCH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 2/3 to account for different degeneracy of ethylbenzene vs. toluene +""", +) + +entry( + index = 1275, + label = "Cl + C9H12 <=> HCl + C9H11", + degeneracy = 1, + kinetics = Arrhenius( + A = (5.3e-13, 'cm^3/(molecule*s)'), + n = 1.073, + Ea = (6406.3, 'J/mol'), + T0 = (1, 'K'), + ), + rank = 3, + shortDesc = u"""Cl + C6H5CH(CH3)CH3 <=> HCl + C6H5C(CH3)CH3""", + longDesc = +u""" +DFT study on the abstraction and addition of Cl atom with toluene +Huang, M.Q.; Wang, Z.Y.; Hao, L.Q.; Zhang, W.J., Comput. Theor. Chem., 996, 44-50, 2012 +Theoretical predictions from 298-1000 K, agrees well with 298 K experiments +A-factor multiplied by 1/3 to account for different degeneracy of isopropylbenzene vs. toluene +""", +) + diff --git a/input/thermo/groups/group.py b/input/thermo/groups/group.py index 34eae4788c..49541aa87c 100644 --- a/input/thermo/groups/group.py +++ b/input/thermo/groups/group.py @@ -46576,6 +46576,375 @@ """, ) +entry( + index = 2071, + label = "Cb-Cl", + group = +""" +1 * Cb u0 {2,S} +2 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.4,8.4,9.2,9.7,10.2,10.4,10.4],'cal/(mol*K)'), + H298 = (-3.8,'kcal/mol'), + S298 = (18.9,'cal/(mol*K)'), + ), + shortDesc = u"""Cb-Cl BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2072, + label = "Cds-CdClH", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} +4 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.9, 9.2, 10.3, 11.2, 12.3, 13.1, 14.25],'cal/(mol*K)'), + H298 = (-1.2,'kcal/mol'), + S298 = (35.4,'cal/(mol*K)'), + ), + shortDesc = u"""CD/Cl/H CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2073, + label = "Cds-CdClCl", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 C u0 {1,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([10.97,12.42,13.33,13.92,14.63,15.01,15.44],'cal/(mol*K)'), + H298 = (-5.76,'kcal/mol'), + S298 = (40.77,'cal/(mol*K)'), + ), + shortDesc = u"""CD/Cl2 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2074, + label = "Cs-ClClHH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([12.2, 14.3, 16.0, 17.4, 19.4, 20.8, 22.9],'cal/(mol*K)'), + H298 = (-22.8,'kcal/mol'), + S298 = (65.8,'cal/(mol*K)'), + ), + shortDesc = u"""CH2Cl2 BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2075, + label = "Cs-ClClClH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.7, 17.9, 19.4, 20.5, 21.9, 22.9, 24.2],'cal/(mol*K)'), + H298 = (-24.6,'kcal/mol'), + S298 = (72.9,'cal/(mol*K)'), + ), + shortDesc = u"""CHCl3 BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2076, + label = "Cs-ClClClCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 Cl1s u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([19.9,21.8,23.0,23.8,24.6,25.0,25.5],'cal/(mol*K)'), + H298 = (-22.9,'kcal/mol'), + S298 = (79.1,'cal/(mol*K)'), + ), + shortDesc = u"""CCl4 BENSON""", + longDesc = +u""" +Thermochemical Kinetics 2nd Ed., by Sidney Benson +""", +) + +entry( + index = 2077, + label = "Cs-CClHH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 Cl1s u0 {1,S} +4 H u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.74,10.54,12.08,13.31,15.15,16.47,18.46],'cal/(mol*K)'), + H298 = (-16.8,'kcal/mol'), + S298 = (38.17,'cal/(mol*K)'), + ), + shortDesc = u"""C/C/Cl/H2 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2078, + label = "Cs-CClClH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([11.99,13.98,15.53,16.62,18.09,18.8,19.43],'cal/(mol*K)'), + H298 = (-21.04,'kcal/mol'), + S298 = (44.91,'cal/(mol*K)'), + ), + shortDesc = u"""C/C/Cl2/H CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2079, + label = "Cs-CClClCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([15.83,17.86,19.25,20.1,21.06,21.21,21.42],'cal/(mol*K)'), + H298 = (-23.84,'kcal/mol'), + S298 = (50.69,'cal/(mol*K)'), + ), + shortDesc = u"""C/C/Cl3 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2080, + label = "Cs-CCClH", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Cl1s u0 {1,S} +5 H u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.47,10.2,11.68,12.76,14.29,15.38,16.21],'cal/(mol*K)'), + H298 = (-14.47,'kcal/mol'), + S298 = (17.33,'cal/(mol*K)'), + ), + shortDesc = u"""C/C2/Cl/H CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2081, + label = "Cs-CCCCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Cl1s u0 {1,S} +5 C u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.09,10.15,11.69,12.65,13.47,13.53,13.32],'cal/(mol*K)'), + H298 = (-14.03,'kcal/mol'), + S298 = (-6.45,'cal/(mol*K)'), + ), + shortDesc = u"""C/C3/Cl CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2082, + label = "Cl1s", + group = +""" +1 * Cl1s u0 +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""Dummy Chlorine group""", + longDesc = +u""" +Dummy group for singly-bonded chlorine. Benson groups for chloroalkanes already account for Cl in the Carbon-centered groups. +""", +) + +entry( + index = 2083, + label = "Cds-CdClC", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cl1s u0 {1,S} +4 C u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([8.0,8.4,8.5,9.0,9.2,9.4,9.57],'cal/(mol*K)'), + H298 = (-2.1,'kcal/mol'), + S298 = (15.0,'cal/(mol*K)'), + ), + shortDesc = u"""CD/C/Cl CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2084, + label = "Cds-CdClCd", + group = +""" +1 * Cd u0 {2,D} {3,S} {4,S} +2 Cd u0 {1,D} +3 Cl1s u0 {1,S} +4 Cd u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([7.23,8.86,9.66,10.26,10.96,11.28,11.52],'cal/(mol*K)'), + H298 = (-13.76,'kcal/mol'), + S298 = (14.47,'cal/(mol*K)'), + ), + shortDesc = u"""CD/CD/Cl CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + +entry( + index = 2085, + label = "Cs-CCClCl", + group = +""" +1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +2 C u0 {1,S} +3 C u0 {1,S} +4 Cl1s u0 {1,S} +5 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([13.12,14.88,15.95,16.48,16.96,17.02,16.82],'cal/(mol*K)'), + H298 = (-22.0,'kcal/mol'), + S298 = (23.06,'cal/(mol*K)'), + ), + shortDesc = u"""C/C2/Cl2 CHEN AND BOZZELLI""", + longDesc = +u""" +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""", +) + tree( """ L1: R @@ -46618,6 +46987,7 @@ L6: Cb-(CtN3t) L5: Cb-Cb L5: Cb-C=S + L4: Cb-Cl L3: Ct L4: Ct-CtN3s L4: Ct-N3tN3s @@ -47162,6 +47532,10 @@ L4: CS-OsH L4: CS-CsOs L4: CS-OsOs + L4: Cds-CdClH + L4: Cds-CdClCl + L4: Cds-CdClC + L5: Cds-CdClCd L3: Cs L4: Cs-NHHH L5: Cs-N3sHHH @@ -48486,6 +48860,15 @@ L5: Cs-CtSsHH L5: Cs-CbSsHH L5: Cs-C=SSsHH + L4: Cs-ClClHH + L4: Cs-ClClClH + L4: Cs-ClClClCl + L4: Cs-CClHH + L4: Cs-CClClH + L4: Cs-CClClCl + L4: Cs-CCClH + L4: Cs-CCClCl + L4: Cs-CCCCl L2: O L3: Oa(S) L3: O2d @@ -48740,6 +49123,7 @@ L4: N5dc-OdOsOs L4: N5dc-OdOsN3s L3: N5ddc + L2: Cl1s """ ) diff --git a/input/thermo/groups/longDistanceInteraction_noncyclic.py b/input/thermo/groups/longDistanceInteraction_noncyclic.py index 9223a819b2..f640546539 100644 --- a/input/thermo/groups/longDistanceInteraction_noncyclic.py +++ b/input/thermo/groups/longDistanceInteraction_noncyclic.py @@ -26,6 +26,13 @@ It should be claimed in the 'longDesc' if a entry was halved. Sep-30-2016 PZ + +Non-Next Nearest Neighbor (NNI) interaction terms for chlorine added (intCl). Values come from: +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 + +March-16-2018 """ entry( @@ -1119,9 +1126,451 @@ """, ) +entry( + index = 0, + label = "intCl", + group = +""" +1 *1 [Cs,Cd] u0 {2,[S,D]} {3,S} +2 *2 [Cs,Cd] u0 {1,[S,D]} +3 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0,0,0,0,0,0,0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cs(Cl)3", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {1,S} +8 Cl1s u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.53,0.22,-0.075,-0.22,-0.365,-0.085,0.235],'cal/(mol*K)'), + H298 = (6.81,'kcal/mol'), + S298 = (-0.435,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl6 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by 2 to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cs(Cl)2", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 Cl1s u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.45,0.02,-0.31,-0.44,-0.53,0.02,0.18],'cal/(mol*K)'), + H298 = (10.88,'kcal/mol'), + S298 = (-2.47,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl5 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-Cs(Cl)2", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +7 [C,H,N,O,S] u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.025,-0.055,-0.13,-0.12,-0.05,0.215,0.365],'cal/(mol*K)'), + H298 = (2.55,'kcal/mol'), + S298 = (-1.075,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by 2 to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-C(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 [Cs,Cd] u0 {1,S} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +7 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cs(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,H,N,O,S] u0 {2,S} +7 Cl1s u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.05,-0.11,-0.26,-0.24,-0.1,0.43,0.73],'cal/(mol*K)'), + H298 = (5.1,'kcal/mol'), + S298 = (-2.15,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)3-Cds(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,N,O,S] u0 {2,D} +7 Cl1s u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.05,-0.11,-0.26,-0.24,-0.1,0.43,0.73],'cal/(mol*K)'), + H298 = (5.1,'kcal/mol'), + S298 = (-2.15,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-C(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 [Cs,Cd] u0 {1,S} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +7 [C,H,N,O,S] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-Cs(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,H,N,O,S] u0 {2,S} +7 [C,H,N,O,S] u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.58,0.33,0.04,-0.12,-0.24,-0.24,0.2],'cal/(mol*K)'), + H298 = (3.85,'kcal/mol'), + S298 = (-1.86,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl3 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)2-Cds(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,N,O,S] u0 {2,D} +7 [C,H,N,O,S] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.58,0.33,0.04,-0.12,-0.24,-0.24,0.2],'cal/(mol*K)'), + H298 = (3.85,'kcal/mol'), + S298 = (-1.86,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl3 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "C(Cl)-C(Cl)", + group = +""" +1 *1 [Cs,Cd] u0 {2,S} {3,S} +2 *2 [Cs,Cd] u0 {1,S} {4,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.0,0.0,0.0,0.0,0.0,0.0,0.0],'cal/(mol*K)'), + H298 = (0.0,'kcal/mol'), + S298 = (0.0,'cal/(mol*K)'), + ), + shortDesc = u"""""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cs(Cl)-Cs(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cs u0 {1,S} {4,S} {6,S} {8,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,H,N,O,S] u0 {1,S} +6 [C,H,N,O,S] u0 {2,S} +7 [C,H,N,O,S] u0 {1,S} +8 [C,H,N,O,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.375,0.23,0.115,0.04,-0.025,-0.025,0.01],'cal/(mol*K)'), + H298 = (1.27,'kcal/mol'), + S298 = (-0.645,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cs(Cl)-Cds(Cl)", + group = +""" +1 *1 Cs u0 {2,S} {3,S} {5,S} {7,S} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,H,N,O,S] u0 {1,S} +6 [C,N,O,S] u0 {2,D} +7 [C,H,N,O,S] u0 {1,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.375,0.23,0.115,0.04,-0.025,-0.025,0.01],'cal/(mol*K)'), + H298 = (1.27,'kcal/mol'), + S298 = (-0.645,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cds(Cl)-Cds(Cl)", + group = +""" +1 *1 Cd u0 {2,S} {3,S} {5,D} +2 *2 Cd u0 {1,S} {4,S} {6,D} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,N,O,S] u0 {1,D} +6 [C,N,O,S] u0 {2,D} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.375,0.23,0.115,0.04,-0.025,-0.025,0.01],'cal/(mol*K)'), + H298 = (1.27,'kcal/mol'), + S298 = (-0.645,'cal/(mol*K)'), + ), + shortDesc = u"""INT/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cds(Cl)2=Cds(Cl)2", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 Cl1s u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.395,0.13,0.03,0.01,0.01,0.025,0.045],'cal/(mol*K)'), + H298 = (4.185,'kcal/mol'), + S298 = (1.34,'cal/(mol*K)'), + ), + shortDesc = u"""INT/CD/Cl4 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid overcounting +""", +) + +entry( + index = 0, + label = "Cds(Cl)2=Cds(Cl)", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 Cl1s u0 {1,S} +6 [C,H,O,N,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.39,0.18,0.04,-0.06,0.01,0.04,0.1],'cal/(mol*K)'), + H298 = (5.08,'kcal/mol'), + S298 = (1.5,'cal/(mol*K)'), + ), + shortDesc = u"""INT/CD/Cl3 from 1998 Chen and Bozzelli""", + longDesc = +u""" +""", +) + +entry( + index = 0, + label = "Cds(Cl)=Cds(Cl)", + group = +""" +1 *1 Cd u0 {2,D} {3,S} {5,S} +2 *2 Cd u0 {1,D} {4,S} {6,S} +3 Cl1s u0 {1,S} +4 Cl1s u0 {2,S} +5 [C,H,O,N,S] u0 {1,S} +6 [C,H,O,N,S] u0 {2,S} +""", + thermo = ThermoData( + Tdata = ([300,400,500,600,800,1000,1500],'K'), + Cpdata = ([0.08,0.075,0.015,-0.075,-0.01,0.01,0.065],'cal/(mol*K)'), + H298 = (1.55,'kcal/mol'), + S298 = (-0.065,'cal/(mol*K)'), + ), + shortDesc = u"""INT/CD/Cl2 from 1998 Chen and Bozzelli""", + longDesc = +u""" +Divided by two to avoid doublecounting +""", +) + tree( """ L1: R + L2: intCl + L3: Cs(Cl)3-Cs(Cl)3 + L3: Cs(Cl)3-Cs(Cl)2 + L3: Cs(Cl)3-C(Cl) + L4: Cs(Cl)3-Cs(Cl) + L4: Cs(Cl)3-Cds(Cl) + L3: Cs(Cl)2-Cs(Cl)2 + L3: Cs(Cl)2-C(Cl) + L4: Cs(Cl)2-Cs(Cl) + L4: Cs(Cl)2-Cds(Cl) + L3: C(Cl)-C(Cl) + L4: Cs(Cl)-Cs(Cl) + L4: Cs(Cl)-Cds(Cl) + L4: Cds(Cl)-Cds(Cl) + L3: Cds(Cl)=Cds(Cl) + L3: Cds(Cl)2=Cds(Cl) + L3: Cds(Cl)2=Cds(Cl)2 L2: int14_gauche L3: CsCs L4: CsCs-P diff --git a/input/thermo/libraries/Chlorinated_Hydrocarbons.py b/input/thermo/libraries/Chlorinated_Hydrocarbons.py new file mode 100644 index 0000000000..c77c8aed0a --- /dev/null +++ b/input/thermo/libraries/Chlorinated_Hydrocarbons.py @@ -0,0 +1,1656 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "Chlorinated_Hydrocarbons" +shortDesc = u"Chlorinated Hydrocarbons used to fit/validate Benson and Bozzelli Cl GAV’s and non-NNI’s." +longDesc = u""" +Experimental values curated in the following references: + +1976 Benson = Thermochemical Kinetics (book), 2nd edition, by Sidney Benson + +1993 Wong and Bozzelli = +David K. Wong, Douglas A. Kretkowski, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Monochloroalkanes, +Ind. Eng. Chem. Res., 1993, 32, 3184-3188 + +1998 Chen and Bozzelli = +Chinugh-Ju Chen, D. Wong, Joseph W. Bozzelli, +Standard Chemical Thermodynamic Properties of Multichloro Alkanes and Alkenes: A Modified Group Additivity Scheme +JPCA, 1998, 102, 4551-4558 +""" +entry( + index = 0, + label = "Cl", + molecule = +""" +multiplicity 2 +1 Cl u1 p3 c0 +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.61674,9.55905e-13,-2.26881e-15,2.23748e-18,-7.78638e-22,13763.2,4.96934], Tmin=(298,'K'), Tmax=(1167.42,'K')), + NASAPolynomial(coeffs=[2.61674,3.8212e-10,-4.56773e-13,2.41658e-16,-4.77396e-20,13763.2,4.96935], Tmin=(1167.42,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 1, + label = "Cl2", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 Cl u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.14206,0.00479031,-6.92268e-06,4.81713e-09,-1.29784e-12,-1096.85,7.7609], Tmin=(298,'K'), Tmax=(894.11,'K')), + NASAPolynomial(coeffs=[3.88928,0.00148489,-1.44019e-06,7.76119e-10,-1.8104e-13,-1231.97,4.23125], Tmin=(894.11,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 2, + label = "HCl", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.53628,0.000374097,-2.62701e-06,4.78617e-09,-2.27479e-12,-12126.4,2.26447], Tmin=(298,'K'), Tmax=(674.86,'K')), + NASAPolynomial(coeffs=[4.11121,-0.00302163,4.89403e-06,-2.61729e-09,4.58076e-13,-12204.3,-0.285156], Tmin=(674.86,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 3, + label = "ClO", + molecule = +""" +multiplicity 2 +1 Cl u0 p3 c0 {2,S} +2 O u1 p2 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.32449,0.000246424,7.1635e-06,-1.16098e-08,5.42331e-12,11133.4,7.98445], Tmin=(298,'K'), Tmax=(627.97,'K')), + NASAPolynomial(coeffs=[2.39177,0.00620933,-7.13173e-06,3.62145e-09,-6.62331e-13,11250.1,12.0469], Tmin=(627.97,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 4, + label = "CCl4", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 Cl u0 p3 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.83114,0.0400388,-6.92547e-05,5.78087e-08,-1.8956e-11,-13639.3,11.8805], Tmin=(298,'K'), Tmax=(711.74,'K')), + NASAPolynomial(coeffs=[7.23134,0.0153093,-1.71368e-05,8.99091e-09,-1.80854e-12,-14265.7,-7.85163], Tmin=(711.74,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 5, + label = "CHCl3", + molecule = +""" +1 Cl u0 p3 c0 {2,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.50654,0.0318882,-4.31201e-05,2.81802e-08,-6.90751e-12,-13916,19.1716], Tmin=(298,'K'), Tmax=(811.17,'K')), + NASAPolynomial(coeffs=[5.93472,0.0128665,-1.315e-05,7.82627e-09,-1.95272e-12,-14727,-1.83579], Tmin=(811.17,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 6, + label = "CH2Cl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 H u0 p0 c0 {1,S} +3 H u0 p0 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.67987,0.0181637,-1.07685e-05,-1.85287e-09,3.41554e-12,-12683.5,18.0126], Tmin=(298,'K'), Tmax=(684.96,'K')), + NASAPolynomial(coeffs=[1.93499,0.0185429,-1.56921e-05,6.92293e-09,-1.24151e-12,-12762.3,16.5582], Tmin=(684.96,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 7, + label = "CdCCl", + molecule = +""" +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,S} {6,S} +3 Cl u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70051,0.000863876,4.61027e-05,-6.94228e-08,3.16348e-11,1090.31,8.91651], Tmin=(298,'K'), Tmax=(590.44,'K')), + NASAPolynomial(coeffs=[0.152401,0.0243855,-1.2344e-05,-4.90911e-09,4.9449e-12,1518.28,24.2407], Tmin=(590.44,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 8, + label = "C6H5Cl", + molecule = +""" +1 C u0 p0 c0 {2,B} {6,B} {7,S} +2 C u0 p0 c0 {1,B} {3,B} {8,S} +3 C u0 p0 c0 {2,B} {4,B} {9,S} +4 C u0 p0 c0 {3,B} {5,B} {10,S} +5 C u0 p0 c0 {4,B} {6,B} {11,S} +6 C u0 p0 c0 {1,B} {5,B} {12,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-0.0551034,0.0337056,5.12838e-05,-1.2581e-07,7.14182e-11,4572.15,26.8036], Tmin=(298,'K'), Tmax=(522.72,'K')), + NASAPolynomial(coeffs=[-6.02157,0.0793436,-7.96246e-05,4.10785e-08,-8.36573e-12,5196.17,51.7203], Tmin=(522.72,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1976 Benson""", + longDesc = +u""" + +""", +) + +entry( + index = 9, + label = "CCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {3,S} {7,S} {8,S} +3 Cl u0 p3 c0 {2,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.32978,0.0140164,2.38175e-05,-4.70191e-08,2.35863e-11,-14946.5,15.028], Tmin=(298,'K'), Tmax=(563.06,'K')), + NASAPolynomial(coeffs=[-0.201322,0.0320051,-2.41253e-05,9.7697e-09,-1.63882e-12,-14661.6,25.7843], Tmin=(563.06,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 10, + label = "CCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.81032,0.0280584,1.03229e-05,-3.59375e-08,1.83136e-11,-17831.6,19.0903], Tmin=(298,'K'), Tmax=(607.26,'K')), + NASAPolynomial(coeffs=[-0.950142,0.0462881,-3.48217e-05,1.375e-08,-2.19403e-12,-17497.2,31.0239], Tmin=(607.26,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 11, + label = "CCCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {10,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {9,S} {13,S} {14,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 Cl u0 p3 c0 {4,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17605,0.0347338,1.99235e-05,-5.70633e-08,2.97031e-11,-20801.5,19.5306], Tmin=(298,'K'), Tmax=(570.4,'K')), + NASAPolynomial(coeffs=[-1.25898,0.0588244,-4.34334e-05,1.69925e-08,-2.75736e-12,-20409.6,34.1739], Tmin=(570.4,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 12, + label = "CCCCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {13,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {12,S} {16,S} {17,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 Cl u0 p3 c0 {5,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.30444,0.0364283,3.96983e-05,-8.54626e-08,4.20001e-11,-23853.3,16.7158], Tmin=(298,'K'), Tmax=(586.53,'K')), + NASAPolynomial(coeffs=[-2.06428,0.0730422,-5.39397e-05,2.09702e-08,-3.36589e-12,-23223.5,39.7524], Tmin=(586.53,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 13, + label = "CCCCCCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {4,S} {15,S} {19,S} {20,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 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 Cl u0 p3 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 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.89867,0.0483792,3.64182e-05,-9.2281e-08,4.7178e-11,-26739.2,20.4373], Tmin=(298,'K'), Tmax=(574.55,'K')), + NASAPolynomial(coeffs=[-2.7015,0.0873692,-6.53791e-05,2.58426e-08,-4.22266e-12,-26095.7,44.3512], Tmin=(574.55,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 14, + label = "CC(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.82242,0.0313419,-8.9434e-07,-2.37296e-08,1.40515e-11,-19298,17.2944], Tmin=(298,'K'), Tmax=(601.56,'K')), + NASAPolynomial(coeffs=[0.354877,0.0421426,-3.04257e-05,1.18788e-08,-1.94419e-12,-19140.3,23.4718], Tmin=(601.56,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 15, + label = "CC(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 Cl u0 p3 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.15563,0.0387134,4.98499e-06,-3.76851e-08,2.09343e-11,-22268.3,18.5127], Tmin=(298,'K'), Tmax=(568.34,'K')), + NASAPolynomial(coeffs=[-0.291522,0.0559362,-4.04692e-05,1.56317e-08,-2.51797e-12,-21990.1,28.9361], Tmin=(568.34,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 16, + label = "CC(Cl)CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {6,S} {7,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.38652,0.04648,1.07913e-05,-5.25913e-08,2.85822e-11,-25223.5,19.517], Tmin=(298,'K'), Tmax=(570.29,'K')), + NASAPolynomial(coeffs=[-0.977945,0.0700814,-5.12947e-05,1.99967e-08,-3.24271e-12,-24839.8,33.8587], Tmin=(570.29,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 17, + label = "CCC(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {3,S} {15,S} {16,S} {17,S} +6 Cl u0 p3 c0 {1,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 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.38652,0.04648,1.07913e-05,-5.25913e-08,2.85822e-11,-25223.5,18.8226], Tmin=(298,'K'), Tmax=(570.29,'K')), + NASAPolynomial(coeffs=[-0.977945,0.0700814,-5.12947e-05,1.99967e-08,-3.24271e-12,-24839.8,33.1642], Tmin=(570.29,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 18, + label = "CC(C)C(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 H u0 p0 c0 {1,S} +7 Cl u0 p3 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.576411,0.057293,-1.38187e-05,-2.5751e-08,1.78024e-11,-25483.1,26.1105], Tmin=(298,'K'), Tmax=(528.58,'K')), + NASAPolynomial(coeffs=[-1.00286,0.0692764,-4.7917e-05,1.7371e-08,-2.6476e-12,-25316.6,32.7185], Tmin=(528.58,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 19, + label = "CC(C)(Cl)CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {5,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.89583,0.0571898,2.05011e-05,-8.05205e-08,4.4057e-11,-29998.9,20.7073], Tmin=(298,'K'), Tmax=(605.51,'K')), + NASAPolynomial(coeffs=[-2.72729,0.0909842,-7.12774e-05,2.94031e-08,-4.9923e-12,-29498.6,40.1992], Tmin=(605.51,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 20, + label = "CCC(C)(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {15,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {12,S} {13,S} {14,S} +6 C u0 p0 c0 {3,S} {18,S} {19,S} {20,S} +7 Cl u0 p3 c0 {1,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.89583,0.0571898,2.05011e-05,-8.05205e-08,4.4057e-11,-29596.3,20.7073], Tmin=(298,'K'), Tmax=(605.51,'K')), + NASAPolynomial(coeffs=[-2.72729,0.0909842,-7.12774e-05,2.94031e-08,-4.9923e-12,-29096.1,40.1992], Tmin=(605.51,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 21, + label = "CC(C)(Cl)C(C)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +7 Cl u0 p3 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 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.53413,0.0484356,5.17966e-05,-1.22265e-07,6.41736e-11,-30491.7,17.2448], Tmin=(298,'K'), Tmax=(551.89,'K')), + NASAPolynomial(coeffs=[-3.90852,0.0951286,-7.51058e-05,3.10219e-08,-5.26052e-12,-29780.6,44.4976], Tmin=(551.89,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 22, + label = "CC(C)(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 Cl u0 p3 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.415151,0.0495333,-1.35191e-05,-2.25363e-08,1.54893e-11,-24388.8,21.8317], Tmin=(298,'K'), Tmax=(653.69,'K')), + NASAPolynomial(coeffs=[-1.18607,0.0621751,-4.9053e-05,2.0358e-08,-3.46058e-12,-24240.3,28.4113], Tmin=(653.69,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 23, + label = "CC(C)(Cl)CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {12,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 Cl u0 p3 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.4748,0.0510053,9.76035e-06,-5.88541e-08,3.29848e-11,-27025.5,20.481], Tmin=(298,'K'), Tmax=(619.62,'K')), + NASAPolynomial(coeffs=[-1.97116,0.0765372,-6.00037e-05,2.47665e-08,-4.20727e-12,-26661.5,34.9473], Tmin=(619.62,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1993 Wong and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 24, + label = "CCCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {5,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {8,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.512359,0.0461457,-7.61626e-05,7.91009e-08,-3.28935e-11,-17320.4,22.7682], Tmin=(298,'K'), Tmax=(913.73,'K')), + NASAPolynomial(coeffs=[23.2425,-0.0559748,9.57746e-05,-4.94791e-08,3.14363e-12,-21365.1,-84.2434], Tmin=(913.73,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 25, + label = "C(Cl)2CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.80593,0.0407571,-2.26961e-05,-1.27102e-09,4.6747e-12,-20278.3,20.0358], Tmin=(298,'K'), Tmax=(691.58,'K')), + NASAPolynomial(coeffs=[1.61583,0.0438948,-3.39222e-05,1.3812e-08,-2.3181e-12,-20300.8,20.5304], Tmin=(691.58,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 26, + label = "C(Cl)2CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +5 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {12,S} {13,S} {14,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {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 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.17738,0.0474197,-1.38561e-05,-1.9645e-08,1.37311e-11,-23211.7,20.4564], Tmin=(298,'K'), Tmax=(659.98,'K')), + NASAPolynomial(coeffs=[0.770368,0.0586675,-4.56024e-05,1.86681e-08,-3.14758e-12,-23085.3,26.2109], Tmin=(659.98,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 27, + label = "C(Cl)2CCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} +6 C u0 p0 c0 {5,S} {7,S} {13,S} {14,S} +7 C u0 p0 c0 {6,S} {15,S} {16,S} {17,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 {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} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.59855,0.0538013,-4.33268e-06,-3.89755e-08,2.33426e-11,-26151.9,20.6595], Tmin=(298,'K'), Tmax=(639.74,'K')), + NASAPolynomial(coeffs=[-0.00242983,0.0731396,-5.68863e-05,2.33048e-08,-3.93202e-12,-25882,31.554], Tmin=(639.74,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 28, + label = "C(Cl)2CCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {9,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,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 {5,S} {7,S} {14,S} {15,S} +7 C u0 p0 c0 {6,S} {8,S} {16,S} {17,S} +8 C u0 p0 c0 {7,S} {18,S} {19,S} {20,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +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 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.00459,0.0601038,5.89147e-06,-5.96383e-08,3.3749e-11,-29087.9,20.9514], Tmin=(298,'K'), Tmax=(623.75,'K')), + NASAPolynomial(coeffs=[-0.791547,0.0876997,-6.82918e-05,2.80074e-08,-4.7295e-12,-28677.6,36.9667], Tmin=(623.75,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 29, + label = "C(Cl)CCCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {3,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[-6.17495,0.0970173,-0.000169471,1.65367e-07,-6.567e-11,-20692.1,54.6888], Tmin=(298,'K'), Tmax=(573.76,'K')), + NASAPolynomial(coeffs=[-0.158966,0.0550695,-5.97871e-05,3.79016e-08,-1.01212e-11,-21382.3,29.0083], Tmin=(573.76,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 30, + label = "CC(Cl)2C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {1,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.979062,0.0520981,-4.7751e-05,1.94683e-08,-8.37587e-13,-23357,20.0579], Tmin=(298,'K'), Tmax=(559.02,'K')), + NASAPolynomial(coeffs=[1.04434,0.0527663,-5.25901e-05,2.88721e-08,-6.66767e-12,-23382,19.6223], Tmin=(559.02,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 31, + label = "CCCl3", + molecule = +""" +1 C u0 p0 c0 {2,S} {6,S} {7,S} {8,S} +2 C u0 p0 c0 {1,S} {3,S} {4,S} {5,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 Cl u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.29913,0.0412837,-4.69313e-05,2.87332e-08,-7.36017e-12,-19271.9,14.9352], Tmin=(298,'K'), Tmax=(818.66,'K')), + NASAPolynomial(coeffs=[4.74855,0.0293162,-2.50042e-05,1.08775e-08,-1.90761e-12,-19673,3.60819], Tmin=(818.66,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 32, + label = "C(Cl)3CC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {2,S} +8 Cl u0 p3 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.32005,0.0509792,-4.74012e-05,2.25688e-08,-4.14217e-12,-22174.7,16.7662], Tmin=(298,'K'), Tmax=(783.41,'K')), + NASAPolynomial(coeffs=[4.3106,0.0425466,-3.45693e-05,1.44693e-08,-2.45745e-12,-22539.7,7.30982], Tmin=(783.41,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 33, + label = "C(Cl)3CCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +6 C u0 p0 c0 {5,S} {7,S} {10,S} {11,S} +7 C u0 p0 c0 {6,S} {12,S} {13,S} {14,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.57071,0.0587221,-4.20424e-05,8.99841e-09,2.49099e-12,-25102.7,17.675], Tmin=(298,'K'), Tmax=(720.94,'K')), + NASAPolynomial(coeffs=[3.27193,0.0580165,-4.72011e-05,1.98966e-08,-3.4131e-12,-25286.6,13.9474], Tmin=(720.94,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 34, + label = "C(Cl)3CCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {9,S} {10,S} +6 C u0 p0 c0 {5,S} {7,S} {11,S} {12,S} +7 C u0 p0 c0 {6,S} {8,S} {13,S} {14,S} +8 C u0 p0 c0 {7,S} {15,S} {16,S} {17,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {6,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03319,0.0648658,-3.2283e-05,-9.88367e-09,1.15201e-11,-28042.3,17.7003], Tmin=(298,'K'), Tmax=(690,'K')), + NASAPolynomial(coeffs=[2.33207,0.0731082,-5.92836e-05,2.4979e-08,-4.29061e-12,-28045,20.102], Tmin=(690,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 35, + label = "C(Cl)3CCCCC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {5,S} {7,S} {12,S} {13,S} +7 C u0 p0 c0 {6,S} {8,S} {14,S} {15,S} +8 C u0 p0 c0 {7,S} {9,S} {16,S} {17,S} +9 C u0 p0 c0 {8,S} {18,S} {19,S} {20,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 {7,S} +15 H u0 p0 c0 {7,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {9,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.24954,0.0727667,-2.69313e-05,-2.40556e-08,1.87059e-11,-30961.1,18.7571], Tmin=(298,'K'), Tmax=(676.25,'K')), + NASAPolynomial(coeffs=[1.56363,0.0876041,-7.0634e-05,2.96666e-08,-5.08741e-12,-30844.3,25.4086], Tmin=(676.25,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 36, + label = "CdCCl2", + molecule = +""" +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Cl u0 p3 c0 {2,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.76352,0.028215,-2.65984e-05,1.01272e-08,-2.00787e-13,-1276.74,16.8057], Tmin=(298,'K'), Tmax=(756.3,'K')), + NASAPolynomial(coeffs=[3.51373,0.0222079,-2.11296e-05,1.09878e-08,-2.36329e-12,-1634.41,8.23636], Tmin=(756.3,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 37, + label = "CdC(Cl)CdC", + molecule = +""" +1 C u0 p0 c0 {2,D} {6,S} {7,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Cl u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,D} {8,S} +5 C u0 p0 c0 {4,D} {9,S} {10,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.28961,0.0265968,3.44156e-05,-9.70634e-08,6.01897e-11,1337.61,15.9356], Tmin=(298,'K'), Tmax=(489.98,'K')), + NASAPolynomial(coeffs=[-1.64963,0.0589093,-6.49758e-05,3.88103e-08,-9.46387e-12,1721.79,32.1111], Tmin=(489.98,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 38, + label = "CdC(Cl)C(Cl)dC", + molecule = +""" +1 C u0 p0 c0 {2,D} {7,S} {8,S} +2 C u0 p0 c0 {1,D} {3,S} {4,S} +3 Cl u0 p3 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {6,D} +5 Cl u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,D} {9,S} {10,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[0.686249,0.0517933,-3.86086e-05,-3.83053e-09,1.44456e-11,-8694.67,22.5677], Tmin=(298,'K'), Tmax=(524.67,'K')), + NASAPolynomial(coeffs=[-0.45456,0.0619142,-7.1614e-05,4.32791e-08,-1.04659e-11,-8594.56,27.1489], Tmin=(524.67,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 39, + label = "C(Cl)2dC(Cl)CdC", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 Cl u0 p3 c0 {4,S} +6 C u0 p0 c0 {4,S} {7,D} {8,S} +7 C u0 p0 c0 {6,D} {9,S} {10,S} +8 H u0 p0 c0 {6,S} +9 H u0 p0 c0 {7,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.97216,0.0506259,-5.85279e-05,3.85793e-08,-1.13178e-11,-4098.16,11.2129], Tmin=(298,'K'), Tmax=(595.58,'K')), + NASAPolynomial(coeffs=[4.67297,0.0459202,-4.6679e-05,2.5319e-08,-5.75295e-12,-4181.66,8.19487], Tmin=(595.58,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 40, + label = "C(Cl)CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {5,S} {6,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.46637,0.0296883,-2.44724e-05,1.15411e-08,-2.3958e-12,-17106.5,14.8766], Tmin=(298,'K'), Tmax=(904.62,'K')), + NASAPolynomial(coeffs=[3.39723,0.0255735,-1.76515e-05,6.51586e-09,-1.00743e-12,-17274.9,10.4788], Tmin=(904.62,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 41, + label = "C(Cl)C(Cl)C", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 C u0 p0 c0 {1,S} {9,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.93154,0.0393061,-1.85843e-05,-7.47791e-09,8.76435e-12,-22073.8,20.4269], Tmin=(298,'K'), Tmax=(496.47,'K')), + NASAPolynomial(coeffs=[1.21213,0.0451024,-3.60967e-05,1.6038e-08,-3.07722e-12,-22002.3,23.3939], Tmin=(496.47,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 42, + label = "C(Cl)2CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {6,S} +2 C u0 p0 c0 {1,S} {5,S} {7,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {2,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.00748,0.0434144,-4.58072e-05,2.44236e-08,-4.99476e-12,-19260.9,23.2526], Tmin=(298,'K'), Tmax=(783.84,'K')), + NASAPolynomial(coeffs=[3.52069,0.0325043,-2.85934e-05,1.28999e-08,-2.31343e-12,-19713.7,11.3647], Tmin=(783.84,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 43, + label = "C(Cl)C(Cl)CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {7,S} {10,S} {11,S} +4 Cl u0 p3 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 Cl u0 p3 c0 {3,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} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.39744,0.043422,-3.525e-05,1.38905e-08,-1.53081e-12,-24999.1,15.205], Tmin=(298,'K'), Tmax=(581.33,'K')), + NASAPolynomial(coeffs=[3.25616,0.0445961,-3.88005e-05,1.85598e-08,-3.7958e-12,-24986.1,15.7806], Tmin=(581.33,'K'), Tmax=(1000,'K')), + ], + Tmin = (298,'K'), + Tmax = (1000,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 44, + label = "C(Cl)3CCl", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {1,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2181,0.0433842,-5.04317e-05,3.0891e-08,-7.86359e-12,-20467.6,13.5188], Tmin=(298,'K'), Tmax=(822.87,'K')), + NASAPolynomial(coeffs=[5.8541,0.0305703,-2.70732e-05,1.19663e-08,-2.11393e-12,-20901.4,1.31551], Tmin=(822.87,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 45, + label = "C(Cl)2CCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {7,S} +2 C u0 p0 c0 {1,S} {5,S} {6,S} {8,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 Cl u0 p3 c0 {2,S} +6 Cl u0 p3 c0 {2,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[1.70499,0.0505274,-6.54046e-05,4.50572e-08,-1.28419e-11,-20177.1,20.4544], Tmin=(298,'K'), Tmax=(764.26,'K')), + NASAPolynomial(coeffs=[5.2707,0.031865,-2.87759e-05,1.31056e-08,-2.39005e-12,-20722.1,4.21056], Tmin=(764.26,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 46, + label = "C(Cl)2CCl3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {8,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,S} {5,S} {6,S} {7,S} +5 Cl u0 p3 c0 {4,S} +6 Cl u0 p3 c0 {4,S} +7 Cl u0 p3 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.85077,0.0598949,-9.29124e-05,7.39932e-08,-2.38138e-11,-19933.5,15.1977], Tmin=(298,'K'), Tmax=(707.27,'K')), + NASAPolynomial(coeffs=[8.11588,0.0301177,-2.97602e-05,1.44664e-08,-2.77279e-12,-20678.3,-8.37986], Tmin=(707.27,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 47, + label = "C(Cl)3CCl3", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,S} {5,S} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {1,S} +5 C u0 p0 c0 {1,S} {6,S} {7,S} {8,S} +6 Cl u0 p3 c0 {5,S} +7 Cl u0 p3 c0 {5,S} +8 Cl u0 p3 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.78054,0.071356,-0.000125594,1.0832e-07,-3.69183e-11,-20392.1,9.58175], Tmin=(298,'K'), Tmax=(685.6,'K')), + NASAPolynomial(coeffs=[11.2472,0.0277925,-3.02809e-05,1.56386e-08,-3.12193e-12,-21415.9,-23.6222], Tmin=(685.6,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 48, + label = "C(Cl)dCCl", + molecule = +""" +1 C u0 p0 c0 {2,D} {3,S} {5,S} +2 C u0 p0 c0 {1,D} {4,S} {6,S} +3 Cl u0 p3 c0 {1,S} +4 Cl u0 p3 c0 {2,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.08652,0.0231642,-1.10394e-05,-8.49205e-09,7.71988e-12,-1876.98,16.5926], Tmin=(298,'K'), Tmax=(709.74,'K')), + NASAPolynomial(coeffs=[1.57335,0.0295454,-3.18996e-05,1.80286e-08,-4.06163e-12,-1892.01,18.2734], Tmin=(709.74,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 49, + label = "C(Cl)dCCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,D} {6,S} +2 Cl u0 p3 c0 {1,S} +3 C u0 p0 c0 {1,D} {4,S} {5,S} +4 Cl u0 p3 c0 {3,S} +5 Cl u0 p3 c0 {3,S} +6 H u0 p0 c0 {1,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.59814,0.035411,-4.84632e-05,3.49474e-08,-1.03615e-11,-2959.34,15.6098], Tmin=(298,'K'), Tmax=(744.83,'K')), + NASAPolynomial(coeffs=[5.26964,0.0210647,-1.95727e-05,9.08979e-09,-1.68287e-12,-3357.32,3.50827], Tmin=(744.83,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) + +entry( + index = 50, + label = "C(Cl)2dCCl2", + molecule = +""" +1 C u0 p0 c0 {2,S} {3,S} {4,D} +2 Cl u0 p3 c0 {1,S} +3 Cl u0 p3 c0 {1,S} +4 C u0 p0 c0 {1,D} {5,S} {6,S} +5 Cl u0 p3 c0 {4,S} +6 Cl u0 p3 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.20208,0.0376916,-5.66531e-05,4.31468e-08,-1.33163e-11,-3964.19,7.98669], Tmin=(298,'K'), Tmax=(725.26,'K')), + NASAPolynomial(coeffs=[7.35262,0.0203154,-2.07151e-05,1.01121e-08,-1.92906e-12,-4421.19,-6.20082], Tmin=(725.26,'K'), Tmax=(1500,'K')), + ], + Tmin = (298,'K'), + Tmax = (1500,'K'), + ), + shortDesc = u"""1998Chen and Bozzelli""", + longDesc = +u""" + +""", +) +