From 797741b2f78397aeb2a2d41464b4bfb33adeaa63 Mon Sep 17 00:00:00 2001 From: NellyMitnik Date: Tue, 3 Oct 2023 23:59:36 +0300 Subject: [PATCH] added thermo lib entries --- input/thermo/libraries/2BF_thermo.py | 156 +++++++++++++++++++++++++++ 1 file changed, 156 insertions(+) diff --git a/input/thermo/libraries/2BF_thermo.py b/input/thermo/libraries/2BF_thermo.py index 5fb861e31e..ab98d1d106 100755 --- a/input/thermo/libraries/2BF_thermo.py +++ b/input/thermo/libraries/2BF_thermo.py @@ -3161,4 +3161,160 @@ H -3.54501300 -0.72438800 1.26309300 H -3.78115100 -0.99656800 -0.45791800 """, +) + +entry( + index = 44, + label = "TB14", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {6,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {6,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {8,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {9,S} {17,S} {18,S} {19,S} +6 C u0 p0 c0 {1,D} {2,S} {3,S} +7 C u0 p0 c0 {2,S} {8,D} {20,S} +8 C u0 p0 c0 {4,S} {7,D} {21,S} +9 C u2 p0 c0 {3,S} {5,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 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.67908,0.138049,-0.000523506,1.16255e-06,-9.1297e-10,22200.3,16.277], Tmin=(10,'K'), Tmax=(422.486,'K')), + NASAPolynomial(coeffs=[2.35691,0.0715783,-4.06818e-05,1.11923e-08,-1.19838e-12,22848,24.8966], Tmin=(422.486,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (184.551,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (490.554,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C=O': 1, 'C-C': 6, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 1.76 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 9.94 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 8.63 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [4, 6, 7, 8], invalidation reason: Another conformer for R1 exists which is 0.60 kJ/mol lower. +pivots: [8, 9], dihedral: [7, 8, 9, 18], rotor symmetry: 3, max scan energy: 7.96 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -0.05707200 1.00261300 0.26980600 +C -1.39793500 0.61486900 0.72887300 +C -2.56525500 0.05165200 0.02862500 +C -2.22550700 -1.38089900 -0.43312300 +O -1.74009200 -1.58300600 -1.52092900 +C -2.50304200 -2.49082200 0.57625100 +C -1.84092200 -3.79695700 0.25185300 +C -1.14136000 -4.52284000 1.12062900 +C -0.47735600 -5.83277600 0.81335800 +H 0.43510300 0.18862600 -0.28441100 +H -0.09358500 1.87502900 -0.40231200 +H -2.81241800 0.64008400 -0.86827100 +H -3.44115100 0.03993900 0.68723900 +H -2.23184700 -2.13789400 1.57640800 +H -3.59952000 -2.60416200 0.58950500 +H -1.94832300 -4.13881800 -0.77419300 +H -1.02758000 -4.15629800 2.14086100 +H 0.60186300 -5.78008700 0.99531800 +H -0.63223600 -6.12555200 -0.22754900 +H -0.86478600 -6.63292100 1.45415100 +H 0.59001700 1.26804000 1.11146200 +""", +) + +entry( + index = 45, + label = "TB15", + molecule = +""" +1 O u0 p2 c0 {5,D} +2 C u0 p0 c0 {5,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {5,S} {6,S} {12,S} {13,S} +4 C u0 p0 c0 {7,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,D} {2,S} {3,S} +6 C u0 p0 c0 {3,S} {7,D} {18,S} +7 C u0 p0 c0 {4,S} {6,D} {19,S} +8 C u0 p0 c0 {2,S} {9,D} {17,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 {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 {8,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {9,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.96268,0.106184,-0.000313285,6.81615e-07,-5.3822e-10,-12623.2,15.8341], Tmin=(10,'K'), Tmax=(427.56,'K')), + NASAPolynomial(coeffs=[1.44846,0.0748472,-4.3708e-05,1.23683e-08,-1.35979e-12,-12077.8,26.7166], Tmin=(427.56,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-104.981,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (494.711,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C=O': 1, 'C-C': 5, 'C=C': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for P1 exists which is 0.70 kJ/mol lower. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformersSignificant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 6.46 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 16.02 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 19], rotor symmetry: 3, max scan energy: 7.92 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.84404700 0.35346400 0.33515000 +C -2.52762700 0.40135300 0.16209500 +C -1.55125200 -0.53832500 0.80544900 +C -0.48964300 -1.08402200 -0.14742100 +O -0.28235100 -0.60126100 -1.23573600 +C 0.30411100 -2.29614700 0.35076600 +C -0.41302800 -3.57203900 -0.01371100 +C -0.89402800 -4.45604500 0.85922000 +C -1.61044000 -5.72366200 0.49816100 +H -4.50447800 1.06227400 -0.15124400 +H -4.31280100 -0.39542700 0.96705600 +H -2.09264500 1.15142200 -0.49136100 +H -2.05926900 -1.37319200 1.29824500 +H -0.99086900 -0.01954000 1.59988300 +H 1.28181900 -2.25742200 -0.13837700 +H 0.44481900 -2.24131000 1.43449400 +H -0.53984500 -3.74764000 -1.08044200 +H -0.75735100 -4.26821800 1.92398600 +H -1.08135700 -6.60010200 0.88844400 +H -1.70498700 -5.83720000 -0.58404700 +H -2.61619900 -5.74561100 0.93226700 +""", ) \ No newline at end of file