added thermo lib entry

ReactionMechanismGenerator · Oct 5, 2023 · 1797b75 · 1797b75
1 parent 15b5656
commit 1797b75
Showing 1 changed file with 59 additions and 1 deletion.
diff --git a/input/thermo/libraries/2FFOH_thermo.py b/input/thermo/libraries/2FFOH_thermo.py
@@ -1882,4 +1882,62 @@
 H      -1.94426300    1.41582600    0.36236500
 H      -1.38966800    1.93170900   -1.80996400
 """,
-)
+)
+
+entry(
+    index = 30,
+    label = "P16",
+    molecule = 
+"""
+1  C u0 p0 c0 {3,S} {6,S} {8,S} {9,S}
+2  C u0 p0 c0 {4,S} {5,D} {6,S}
+3  C u0 p0 c0 {1,S} {4,D} {10,S}
+4  C u0 p0 c0 {2,S} {3,D} {11,S}
+5  C u0 p0 c0 {2,D} {7,S} {12,S}
+6  O u0 p2 c0 {1,S} {2,S}
+7  O u0 p2 c0 {5,S} {13,S}
+8  H u0 p0 c0 {1,S}
+9  H u0 p0 c0 {1,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {4,S}
+12 H u0 p0 c0 {5,S}
+13 H u0 p0 c0 {7,S}
+""",
+    thermo = NASA(
+        polynomials = [
+            NASAPolynomial(coeffs=[3.90017,0.00623232,0.000161377,-3.25921e-07,2.04603e-10,-21118.8,11.8402], Tmin=(10,'K'), Tmax=(503.902,'K')),
+            NASAPolynomial(coeffs=[0.697663,0.0516316,-3.32346e-05,1.023e-08,-1.20502e-12,-21049.6,22.5789], Tmin=(503.902,'K'), Tmax=(3000,'K')),
+        ],
+        Tmin = (10,'K'),
+        Tmax = (3000,'K'),
+        E0 = (-175.621,'kJ/mol'),
+        Cp0 = (33.2579,'J/(mol*K)'),
+        CpInf = (307.635,'J/(mol*K)'),
+    ),
+    shortDesc = """""",
+    longDesc = 
+"""
+Bond corrections: {'C-C': 2, 'C=C': 2, 'C-O': 3, 'C-H': 5, 'H-O': 1}
+1D rotors:
+* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Another conformer for P1 exists which is 3.57 kJ/mol lower.
+
+
+External symmetry: 1, optical isomers: 2
+
+Geometry:
+O      -0.64257100   -0.89922600    2.61404900
+C      -1.20134400   -0.40427800    1.45115900
+C      -0.41480900   -0.05254600    0.42549900
+C       1.02478100   -0.18164000    0.28009200
+C       1.38113800    0.31623400   -0.90873100
+C       0.15500500    0.81303000   -1.61908800
+O      -0.92777900    0.54553700   -0.71043500
+H      -1.23438200   -1.56353200    2.97843800
+H      -2.27363900   -0.24313500    1.42584400
+H       1.66102500   -0.61704800    1.03546700
+H       2.37730800    0.36742100   -1.32574700
+H       0.18462500    1.89021200   -1.83036800
+H      -0.03525700    0.29033000   -2.56595100
+""",
+)
+