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Remove non-sulfur containing molecules from thermo SulfurLibrary
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@connie
connie committed Jul 6, 2016
1 parent 8b616a8 commit 5f095cb
Showing 1 changed file with 0 additions and 338 deletions.
338 changes: 0 additions & 338 deletions input/thermo/libraries/SulfurLibrary.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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,
Expand Down Expand Up @@ -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,
Expand Down Expand Up @@ -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,
Expand Down

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