added thermo lib entry

ReactionMechanismGenerator · Oct 3, 2023 · 5851ba2 · 5851ba2
1 parent 9c31999
commit 5851ba2
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
@@ -3394,3 +3394,81 @@
 """,
 )
 
+entry(
+    index = 47,
+    label = "TB17",
+    molecule = 
+"""
+1  C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
+2  C u0 p0 c0 {1,S} {5,S} {11,S} {12,S}
+3  C u0 p0 c0 {5,S} {6,S} {13,S} {14,S}
+4  C u0 p0 c0 {1,S} {15,S} {16,S} {17,S}
+5  C u0 p0 c0 {2,S} {3,S} {8,D}
+6  C u0 p0 c0 {3,S} {7,D} {18,S}
+7  C u0 p0 c0 {6,D} {19,S} {20,S}
+8  C u0 p0 c0 {5,D} {21,D}
+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 {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 {6,S}
+19 H u0 p0 c0 {7,S}
+20 H u0 p0 c0 {7,S}
+21 O u0 p2 c0 {8,D}
+""",
+    thermo = NASA(
+        polynomials = [
+            NASAPolynomial(coeffs=[2.81825,0.113842,-0.000288699,5.13988e-07,-3.48784e-10,-9710.24,14.9962], Tmin=(10,'K'), Tmax=(468.13,'K')),
+            NASAPolynomial(coeffs=[4.33658,0.0684545,-3.94065e-05,1.10592e-08,-1.21055e-12,-9497.23,12.617], Tmin=(468.13,'K'), Tmax=(3000,'K')),
+        ],
+        Tmin = (10,'K'),
+        Tmax = (3000,'K'),
+        E0 = (-80.7707,'kJ/mol'),
+        Cp0 = (33.2579,'J/(mol*K)'),
+        CpInf = (486.397,'J/(mol*K)'),
+    ),
+    shortDesc = """""",
+    longDesc = 
+"""
+Bond corrections: {'C-H': 12, 'C-C': 5, 'C=O': 1, 'C=C': 2}
+1D rotors:
+pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 19.34 kJ/mol
+pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 18.75 kJ/mol
+pivots: [4, 7], dihedral: [3, 4, 7, 8], rotor symmetry: 1, max scan energy: 18.98 kJ/mol
+pivots: [7, 8], dihedral: [4, 7, 8, 9], rotor symmetry: 1, max scan energy: 22.24 kJ/mol
+pivots: [8, 9], dihedral: [7, 8, 9, 19], rotor symmetry: 3, max scan energy: 11.63 kJ/mol
+
+
+External symmetry: 1, optical isomers: 2
+
+Geometry:
+C      -1.72709000    1.87417000    0.95634500
+C      -2.02808200    1.11136400   -0.09039600
+C      -1.94464300   -0.39398500   -0.11218800
+C      -0.93254400   -0.90378500   -1.13603700
+C      -1.35407900   -1.58177400   -2.17689900
+O      -1.72956400   -2.18412200   -3.10420800
+C       0.55180000   -0.61881200   -0.96455000
+C       1.21653700   -1.41712900    0.17039400
+C       2.69900000   -1.07191500    0.33876300
+H      -1.39695800    1.44357600    1.89729500
+H      -1.80692200    2.95464500    0.91551200
+H      -2.34967700    1.57645400   -1.02032200
+H      -1.67798600   -0.76206500    0.88484100
+H      -2.93233400   -0.80847900   -0.34080700
+H       0.67387000    0.45436900   -0.77270000
+H       1.08008400   -0.82244800   -1.90150900
+H       0.68961500   -1.22520400    1.11117300
+H       1.10216300   -2.48707400   -0.03357500
+H       2.83519900   -0.01125300    0.57145700
+H       3.15147900   -1.65020600    1.14855500
+H       3.26178200   -1.28478800   -0.57553800
+""",
+)
+
+