diff --git a/input/thermo/libraries/SulfurLibrary.py b/input/thermo/libraries/SulfurLibrary.py index 1b06dab6c3..fc789ea64b 100644 --- a/input/thermo/libraries/SulfurLibrary.py +++ b/input/thermo/libraries/SulfurLibrary.py @@ -3934,38 +3934,6 @@ """, ) -entry( - index = 140, - label = "benzaldehyde", - molecule = -""" -1 C u0 p0 c0 {2,B} {6,B} {9,S} -2 C u0 p0 c0 {1,B} {3,B} {10,S} -3 C u0 p0 c0 {2,B} {4,B} {11,S} -4 C u0 p0 c0 {3,B} {5,B} {12,S} -5 C u0 p0 c0 {4,B} {6,B} {13,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 C u0 p0 c0 {6,S} {8,D} {14,S} -8 O u0 p2 c0 {7,D} -9 H u0 p0 c0 {1,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([26.37,34.38,41.26,46.87,55.14,60.79,68.78],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-10.03,'kcal/mol','+|-',1), - S298 = (79.67,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) entry( index = 141, @@ -4183,275 +4151,6 @@ """, ) -entry( - index = 149, - label = "cyc-C6H10", - molecule = -""" -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S} -4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} -5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S} -6 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {3,S} -11 H u0 p0 c0 {4,S} -12 H u0 p0 c0 {4,S} -13 H u0 p0 c0 {5,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -16 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.42,33.39,41.41,48.14,58.47,65.88,76.91],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (-1.03,'kcal/mol','+|-',0.23), - S298 = (74.2,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""see NIST webbook""", - longDesc = -u""" - -""", -) - -entry( - index = 150, - label = "cyc-C6H9J-3", - molecule = -""" -multiplicity 2 -1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} -4 C u0 p0 c0 {3,S} {6,D} {13,S} -5 C u1 p0 c0 {2,S} {6,S} {14,S} -6 C u0 p0 c0 {4,D} {5,S} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.28,32.36,39.58,45.76,55.33,62.07,71.91],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (30.04,'kcal/mol','+|-',1), - S298 = (73.79,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""CAC CBS-QB3""", - longDesc = -u""" - -""", -) - -entry( - index = 151, - label = "cyc-C6H9J-4", - molecule = -""" -multiplicity 2 -1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S} -2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S} -3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -4 C u1 p0 c0 {1,S} {3,S} {13,S} -5 C u0 p0 c0 {2,S} {6,D} {14,S} -6 C u0 p0 c0 {3,S} {5,D} {15,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,S} -10 H u0 p0 c0 {2,S} -11 H u0 p0 c0 {3,S} -12 H u0 p0 c0 {3,S} -13 H u0 p0 c0 {4,S} -14 H u0 p0 c0 {5,S} -15 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([25.02,32.86,39.89,45.96,55.45,62.19,72.03],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (45.73,'kcal/mol','+|-',1), - S298 = (75.45,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""CAC CBS-QB3""", - longDesc = -u""" - -""", -) - -entry( - index = 152, - label = "cyc-C6H8", - molecule = -""" -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S} -6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {5,S} -13 H u0 p0 c0 {6,S} -14 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.66,30.72,37.76,43.56,52.27,58.42,67.52],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (25,'kcal/mol','+|-',0.15), - S298 = (72.52,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""see NIST webbook""", - longDesc = -u""" - -""", -) - -entry( - index = 153, - label = "cyc-C6H7J", - molecule = -""" -multiplicity 2 -1 C u0 p0 c0 {2,D} {6,S} {7,S} -2 C u0 p0 c0 {1,D} {3,S} {8,S} -3 C u0 p0 c0 {2,S} {4,D} {9,S} -4 C u0 p0 c0 {3,D} {5,S} {10,S} -5 C u1 p0 c0 {4,S} {6,S} {11,S} -6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -13 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([22.3,29.55,35.87,41.17,49.18,54.69,62.6],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (48.64,'kcal/mol','+|-',1), - S298 = (70.6,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""CAC CBS-QB3""", - longDesc = -u""" - -""", -) - -entry( - index = 154, - label = "benzene", - molecule = -""" -1 C u0 p0 c0 {2,B} {6,B} {7,S} -2 C u0 p0 c0 {1,B} {3,B} {8,S} -3 C u0 p0 c0 {2,B} {4,B} {9,S} -4 C u0 p0 c0 {3,B} {5,B} {10,S} -5 C u0 p0 c0 {4,B} {6,B} {11,S} -6 C u0 p0 c0 {1,B} {5,B} {12,S} -7 H u0 p0 c0 {1,S} -8 H u0 p0 c0 {2,S} -9 H u0 p0 c0 {3,S} -10 H u0 p0 c0 {4,S} -11 H u0 p0 c0 {5,S} -12 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([19.84,27.13,33.3,38.26,45.52,50.53,57.87],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (19.8,'kcal/mol','+|-',0.2), - S298 = (64.36,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""H from [12], rest from TRC""", - longDesc = -u""" - -""", -) - -entry( - index = 155, - label = "toluene", - molecule = -""" -1 C u0 p0 c0 {2,B} {6,B} {8,S} -2 C u0 p0 c0 {1,B} {3,B} {9,S} -3 C u0 p0 c0 {2,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,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} -14 H u0 p0 c0 {7,S} -15 H u0 p0 c0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([24.95,33.44,40.82,46.89,56,62.43,71.94],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (12,'kcal/mol','+|-',0.26), - S298 = (80.74,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""see NIST webbook, used G3B3 calc for entropy""", - longDesc = -u""" - -""", -) - -entry( - index = 156, - label = "benzyl", - molecule = -""" -multiplicity 2 -1 C u0 p0 c0 {2,B} {6,B} {8,S} -2 C u0 p0 c0 {1,B} {3,B} {9,S} -3 C u0 p0 c0 {2,B} {4,B} {10,S} -4 C u0 p0 c0 {3,B} {5,B} {11,S} -5 C u0 p0 c0 {4,B} {6,B} {12,S} -6 C u0 p0 c0 {1,B} {5,B} {7,S} -7 C u1 p0 c0 {6,S} {13,S} {14,S} -8 H u0 p0 c0 {1,S} -9 H u0 p0 c0 {2,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} -14 H u0 p0 c0 {7,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([26.48,34.85,41.67,47.06,54.92,60.39,68.52],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]), - H298 = (49.5,'kcal/mol','+|-',1), - S298 = (76.31,'cal/(mol*K)','+|-',1), - ), - shortDesc = u"""see NIST, used QCISD/cc-pVDZ for Cp""", - longDesc = -u""" - -""", -) entry( index = 157, @@ -6473,43 +6172,6 @@ """, ) -entry( - index = 209, - label = "hexanal", - molecule = -""" -1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} -2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S} -3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} -4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S} -5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S} -6 C u0 p0 c0 {5,S} {7,D} {19,S} -7 O u0 p2 c0 {6,D} -8 H u0 p0 c0 {1,S} -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 {5,S} -18 H u0 p0 c0 {5,S} -19 H u0 p0 c0 {6,S} -""", - thermo = ThermoData( - Tdata = ([300,400,500,600,800,1000,1500],'K'), - Cpdata = ([35.419,43.266,50.737,57.281,67.784,75.65,87.689],'cal/(mol*K)','+|-',[1.12,1.12,1.12,1.12,1.12,1.12,1.12]), - H298 = (-59.831,'kcal/mol','+|-',1.15), - S298 = (101.757,'cal/(mol*K)','+|-',1.39), - ), - shortDesc = u"""""", - longDesc = -u""" - -""", -) entry( index = 210,