diff --git a/input/thermo/libraries/2BF_thermo.py b/input/thermo/libraries/2BF_thermo.py index 6839b8f939..4b4c4b6e35 100755 --- a/input/thermo/libraries/2BF_thermo.py +++ b/input/thermo/libraries/2BF_thermo.py @@ -3626,3 +3626,81 @@ H -2.34304900 -2.81097800 4.39405200 """, ) + +entry( + index = 50, + label = "TB12", + molecule = +""" +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {4,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {8,S} {12,S} +4 C u0 p0 c0 {2,S} {7,S} {13,S} {14,S} +5 C u0 p0 c0 {2,S} {15,S} {16,S} {17,S} +6 C u0 p0 c0 {1,S} {3,S} {7,D} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 C u0 p0 c0 {3,S} {9,D} {18,S} +9 C u0 p0 c0 {8,D} {20,S} {21,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {5,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85435,0.0191944,0.000828934,-6.14013e-06,1.62612e-08,1816.37,9.64874], Tmin=(10,'K'), Tmax=(94.584,'K')), + NASAPolynomial(coeffs=[2.55278,0.0742382,-4.39976e-05,1.26196e-08,-1.40166e-12,1841,12.8586], Tmin=(94.584,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (24.5784,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (494.711,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C=C': 2, 'C-H': 12, 'C-C': 5} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 19.18 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 8.80 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [6, 7, 8, 9], invalidation reason: Another conformer for P1_3 exists which is 1.14 kJ/mol lower. +pivots: [8, 9], dihedral: [7, 8, 9, 19], rotor symmetry: 3, max scan energy: 11.76 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.08150400 1.10498800 2.35395700 +C 1.82909500 0.72266400 1.32103900 +C 2.07602000 -0.68945800 0.98085100 +O 3.46647900 -1.00806300 0.50010800 +C 2.42133000 -1.11604000 -0.35495900 +C 2.16927400 -1.43475600 -1.61165200 +C 0.79318200 -1.41446400 -2.22083600 +C 0.65643800 -0.41951100 -3.38712800 +C -0.73229500 -0.44191200 -4.03095000 +H 0.62303100 0.38324700 3.02273700 +H 0.89657700 2.15161100 2.56333000 +H 2.28470200 1.45341000 0.65912800 +H 1.70133500 -1.43138000 1.68173300 +H 3.00922500 -1.72116900 -2.23923200 +H 0.05271600 -1.17483700 -1.44995200 +H 0.54149700 -2.41875900 -2.58780300 +H 0.88265000 0.58800100 -3.02155500 +H 1.41632700 -0.64727000 -4.14389000 +H -1.50988400 -0.18605500 -3.30429900 +H -0.96762800 -1.43322700 -4.43096400 +H -0.80076700 0.27310900 -4.85512700 +""", +) + +