added thermo lib entry

ReactionMechanismGenerator · Oct 3, 2023 · 9c31999 · 9c31999
1 parent 797741b
commit 9c31999
Showing 1 changed file with 77 additions and 1 deletion.
diff --git a/input/thermo/libraries/2BF_thermo.py b/input/thermo/libraries/2BF_thermo.py
@@ -3317,4 +3317,80 @@
 H      -1.70498700   -5.83720000   -0.58404700
 H      -2.61619900   -5.74561100    0.93226700
 """,
-)
+)
+
+entry(
+    index = 46,
+    label = "TB16",
+    molecule = 
+"""
+1  C u0 p0 c0 {3,S} {6,S} {12,S} {13,S}
+2  C u0 p0 c0 {4,S} {7,S} {10,S} {11,S}
+3  C u0 p0 c0 {1,S} {9,S} {14,S} {15,S}
+4  C u0 p0 c0 {2,S} {16,S} {17,S} {18,S}
+5  C u0 p0 c0 {6,D} {8,S} {9,S}
+6  C u0 p0 c0 {1,S} {5,D} {20,S}
+7  C u0 p0 c0 {2,S} {8,D} {19,S}
+8  C u0 p0 c0 {5,S} {7,D} {21,S}
+9  O u0 p2 c0 {3,S} {5,S}
+10 H u0 p0 c0 {2,S}
+11 H u0 p0 c0 {2,S}
+12 H u0 p0 c0 {1,S}
+13 H u0 p0 c0 {1,S}
+14 H u0 p0 c0 {3,S}
+15 H u0 p0 c0 {3,S}
+16 H u0 p0 c0 {4,S}
+17 H u0 p0 c0 {4,S}
+18 H u0 p0 c0 {4,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {6,S}
+21 H u0 p0 c0 {8,S}
+""",
+    thermo = NASA(
+        polynomials = [
+            NASAPolynomial(coeffs=[3.73551,0.0440978,4.85903e-05,-8.51373e-08,3.3265e-11,-13154.2,12.9532], Tmin=(10,'K'), Tmax=(945.238,'K')),
+            NASAPolynomial(coeffs=[5.74439,0.0666477,-3.64692e-05,9.60729e-09,-9.85043e-13,-14921.1,-3.96299], Tmin=(945.238,'K'), Tmax=(3000,'K')),
+        ],
+        Tmin = (10,'K'),
+        Tmax = (3000,'K'),
+        E0 = (-109.287,'kJ/mol'),
+        Cp0 = (33.2579,'J/(mol*K)'),
+        CpInf = (498.868,'J/(mol*K)'),
+    ),
+    shortDesc = """""",
+    longDesc = 
+"""
+Bond corrections: {'C-H': 12, 'C-O': 2, 'C=C': 2, 'C-C': 5}
+1D rotors:
+pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.38 kJ/mol
+* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for P1 exists which is 2.00 kJ/mol lower.
+pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 30.99 kJ/mol
+
+
+External symmetry: 1, optical isomers: 2
+
+Geometry:
+C       3.53745600   -0.69656300    0.64619200
+C       3.13573000    0.38353100   -0.37311400
+C       1.79169600    0.98314300   -0.08529500
+C       0.74114500    0.94577900   -0.91399800
+C      -0.55814300    1.51855100   -0.61799900
+C      -1.66739300    1.54547200   -1.37335400
+C      -2.78598600    2.19320700   -0.59458000
+C      -2.00543700    2.77285700    0.60576000
+O      -0.71405200    2.11380300    0.61253500
+H       2.83257700   -1.53175400    0.62768300
+H       3.54904400   -0.29337700    1.66297900
+H       4.53542300   -1.08728600    0.42953000
+H       3.14659000   -0.03659400   -1.38415200
+H       3.89305200    1.17853000   -0.35657800
+H       1.66926000    1.47306500    0.87769400
+H       0.82483400    0.46194600   -1.88342800
+H      -1.76142000    1.11209900   -2.35741300
+H      -3.54061000    1.45897900   -0.28316300
+H      -3.31095300    2.97655200   -1.14916900
+H      -1.83039300    3.84715700    0.48809900
+H      -2.47445300    2.59284100    1.57314400
+""",
+)
+