added thermo lib entry

ReactionMechanismGenerator · Oct 8, 2023 · 973f39f · 973f39f
1 parent 14154c2
commit 973f39f
Showing 1 changed file with 126 additions and 0 deletions.
diff --git a/input/thermo/libraries/2BF_thermo.py b/input/thermo/libraries/2BF_thermo.py
@@ -3863,3 +3863,129 @@
 """,
 )
 
+entry(
+    index = 53,
+    label = "PB20",
+    molecule = 
+"""
+multiplicity 2
+1  O u0 p2 c0 {3,S} {5,S}
+2  C u0 p0 c0 {3,S} {7,S} {8,S} {9,S}
+3  C u0 p0 c0 {1,S} {2,S} {4,D}
+4  C u0 p0 c0 {3,D} {6,S} {10,S}
+5  C u0 p0 c0 {1,S} {6,D} {11,S}
+6  C u1 p0 c0 {4,S} {5,D}
+7  H u0 p0 c0 {2,S}
+8  H u0 p0 c0 {2,S}
+9  H u0 p0 c0 {2,S}
+10 H u0 p0 c0 {4,S}
+11 H u0 p0 c0 {5,S}
+""",
+    thermo = NASA(
+        polynomials = [
+            NASAPolynomial(coeffs=[3.96347,0.00230873,0.000123558,-2.29196e-07,1.37502e-10,22961.8,10.6088], Tmin=(10,'K'), Tmax=(429.631,'K')),
+            NASAPolynomial(coeffs=[-0.803942,0.0465939,-3.07054e-05,9.63034e-09,-1.15167e-12,23372.4,29.5921], Tmin=(429.631,'K'), Tmax=(3000,'K')),
+        ],
+        Tmin = (10,'K'),
+        Tmax = (3000,'K'),
+        E0 = (190.906,'kJ/mol'),
+        Cp0 = (33.2579,'J/(mol*K)'),
+        CpInf = (257.749,'J/(mol*K)'),
+    ),
+    shortDesc = """""",
+    longDesc = 
+"""
+Bond corrections: {'C-O': 2, 'C=C': 2, 'C-H': 5, 'C-C': 2}
+
+External symmetry: 1, optical isomers: 1
+
+Geometry:
+O       0.44861500   -0.42022700   -1.11985500
+C      -1.62990300   -0.31077400    0.13113500
+C      -0.18317900    0.01263900    0.01464300
+C       0.69240200    0.67580200    0.82641700
+C       1.76903400   -0.02615000   -1.03950300
+C       1.92836400    0.63240800    0.12347300
+H      -1.79558700   -1.39235900    0.11153100
+H      -2.02620600    0.08057800    1.06894700
+H      -2.20018900    0.12750800   -0.69369400
+H       0.47524200    1.12417300    1.78183700
+H       2.40055200   -0.29604900   -1.86625900
+""",
+)
+
+entry(
+    index = 54,
+    label = "TB21",
+    molecule = 
+"""
+multiplicity 2
+1  O u0 p2 c0 {7,D}
+2  C u0 p0 c0 {3,S} {4,S} {12,S} {13,S}
+3  C u0 p0 c0 {2,S} {6,S} {10,S} {11,S}
+4  C u0 p0 c0 {2,S} {7,S} {14,S} {15,S}
+5  C u0 p0 c0 {7,S} {8,S} {16,S} {17,S}
+6  C u0 p0 c0 {3,S} {18,S} {19,S} {20,S}
+7  C u0 p0 c0 {1,D} {4,S} {5,S}
+8  C u0 p0 c0 {5,S} {9,D} {21,S}
+9  C u1 p0 c0 {8,D} {22,S}
+10 H u0 p0 c0 {3,S}
+11 H u0 p0 c0 {3,S}
+12 H u0 p0 c0 {2,S}
+13 H u0 p0 c0 {2,S}
+14 H u0 p0 c0 {4,S}
+15 H u0 p0 c0 {4,S}
+16 H u0 p0 c0 {5,S}
+17 H u0 p0 c0 {5,S}
+18 H u0 p0 c0 {6,S}
+19 H u0 p0 c0 {6,S}
+20 H u0 p0 c0 {6,S}
+21 H u0 p0 c0 {8,S}
+22 H u0 p0 c0 {9,S}
+""",
+    thermo = NASA(
+        polynomials = [
+            NASAPolynomial(coeffs=[3.12482,0.0925572,-0.000251538,6.35943e-07,-5.65601e-10,2425.15,15.8297], Tmin=(10,'K'), Tmax=(404.845,'K')),
+            NASAPolynomial(coeffs=[-1.12152,0.0866053,-5.19839e-05,1.50384e-08,-1.68229e-12,3161.57,37.3249], Tmin=(404.845,'K'), Tmax=(3000,'K')),
+        ],
+        Tmin = (10,'K'),
+        Tmax = (3000,'K'),
+        E0 = (20.1364,'kJ/mol'),
+        Cp0 = (33.2579,'J/(mol*K)'),
+        CpInf = (532.126,'J/(mol*K)'),
+    ),
+    shortDesc = """""",
+    longDesc = 
+"""
+Bond corrections: {'C=O': 1, 'C-H': 13, 'C=C': 1, 'C-C': 6}
+
+External symmetry: 1, optical isomers: 2
+
+Geometry:
+O       1.94167600    1.33598800    2.23521600
+C       1.37012100    3.89237700    1.12608200
+C       2.33843300    4.54888200    2.11847300
+C       0.29470800    3.02662200    1.78765800
+C      -0.28671900    0.76803200    2.90716300
+C       3.39420100    5.41745900    1.42959800
+C       0.78601600    1.68562300    2.31414900
+C       0.27648100   -0.28042000    3.83398800
+C      -0.25717200   -0.64383900    4.96970000
+H       1.76615700    5.16240900    2.82598600
+H       2.83182800    3.76897700    2.70443700
+H       1.93825500    3.27527900    0.42264300
+H       0.87653700    4.67250400    0.53527100
+H      -0.17888400    3.55911600    2.62345600
+H      -0.52460900    2.81417100    1.08788300
+H      -1.06829500    1.35238800    3.39840800
+H      -0.76678300    0.27983000    2.04530800
+H       2.93158800    6.22173700    0.84828000
+H       4.06628700    5.87887600    2.15806700
+H       4.00625600    4.82302700    0.74446400
+H       1.21403800   -0.73312600    3.49712100
+H      -0.04833700   -1.34234400    5.76596700
+""",
+)
+
+
+