added thermo lib entry

ReactionMechanismGenerator · Oct 6, 2023 · 4ba56c0 · 4ba56c0
1 parent 1797b75
commit 4ba56c0
Showing 1 changed file with 78 additions and 0 deletions.
diff --git 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
+""",
+)
+
+