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Remove non-sulfur containing molecules from thermo SulfurLibrary
1 parent 8b616a8 commit 5f095cb

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‎input/thermo/libraries/SulfurLibrary.py‎

Lines changed: 0 additions & 338 deletions
Original file line numberDiff line numberDiff line change
@@ -3934,38 +3934,6 @@
39343934
""",
39353935
)
39363936

3937-
entry(
3938-
index = 140,
3939-
label = "benzaldehyde",
3940-
molecule =
3941-
"""
3942-
1 C u0 p0 c0 {2,B} {6,B} {9,S}
3943-
2 C u0 p0 c0 {1,B} {3,B} {10,S}
3944-
3 C u0 p0 c0 {2,B} {4,B} {11,S}
3945-
4 C u0 p0 c0 {3,B} {5,B} {12,S}
3946-
5 C u0 p0 c0 {4,B} {6,B} {13,S}
3947-
6 C u0 p0 c0 {1,B} {5,B} {7,S}
3948-
7 C u0 p0 c0 {6,S} {8,D} {14,S}
3949-
8 O u0 p2 c0 {7,D}
3950-
9 H u0 p0 c0 {1,S}
3951-
10 H u0 p0 c0 {2,S}
3952-
11 H u0 p0 c0 {3,S}
3953-
12 H u0 p0 c0 {4,S}
3954-
13 H u0 p0 c0 {5,S}
3955-
14 H u0 p0 c0 {7,S}
3956-
""",
3957-
thermo = ThermoData(
3958-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
3959-
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]),
3960-
H298 = (-10.03,'kcal/mol','+|-',1),
3961-
S298 = (79.67,'cal/(mol*K)','+|-',1),
3962-
),
3963-
shortDesc = u"""""",
3964-
longDesc =
3965-
u"""
3966-
3967-
""",
3968-
)
39693937

39703938
entry(
39713939
index = 141,
@@ -4183,275 +4151,6 @@
41834151
""",
41844152
)
41854153

4186-
entry(
4187-
index = 149,
4188-
label = "cyc-C6H10",
4189-
molecule =
4190-
"""
4191-
1 C u0 p0 c0 {2,D} {6,S} {7,S}
4192-
2 C u0 p0 c0 {1,D} {3,S} {8,S}
4193-
3 C u0 p0 c0 {2,S} {4,S} {9,S} {10,S}
4194-
4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S}
4195-
5 C u0 p0 c0 {4,S} {6,S} {13,S} {14,S}
4196-
6 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S}
4197-
7 H u0 p0 c0 {1,S}
4198-
8 H u0 p0 c0 {2,S}
4199-
9 H u0 p0 c0 {3,S}
4200-
10 H u0 p0 c0 {3,S}
4201-
11 H u0 p0 c0 {4,S}
4202-
12 H u0 p0 c0 {4,S}
4203-
13 H u0 p0 c0 {5,S}
4204-
14 H u0 p0 c0 {5,S}
4205-
15 H u0 p0 c0 {6,S}
4206-
16 H u0 p0 c0 {6,S}
4207-
""",
4208-
thermo = ThermoData(
4209-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4210-
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]),
4211-
H298 = (-1.03,'kcal/mol','+|-',0.23),
4212-
S298 = (74.2,'cal/(mol*K)','+|-',1),
4213-
),
4214-
shortDesc = u"""see NIST webbook""",
4215-
longDesc =
4216-
u"""
4217-
4218-
""",
4219-
)
4220-
4221-
entry(
4222-
index = 150,
4223-
label = "cyc-C6H9J-3",
4224-
molecule =
4225-
"""
4226-
multiplicity 2
4227-
1 C u0 p0 c0 {2,S} {3,S} {7,S} {8,S}
4228-
2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
4229-
3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S}
4230-
4 C u0 p0 c0 {3,S} {6,D} {13,S}
4231-
5 C u1 p0 c0 {2,S} {6,S} {14,S}
4232-
6 C u0 p0 c0 {4,D} {5,S} {15,S}
4233-
7 H u0 p0 c0 {1,S}
4234-
8 H u0 p0 c0 {1,S}
4235-
9 H u0 p0 c0 {2,S}
4236-
10 H u0 p0 c0 {2,S}
4237-
11 H u0 p0 c0 {3,S}
4238-
12 H u0 p0 c0 {3,S}
4239-
13 H u0 p0 c0 {4,S}
4240-
14 H u0 p0 c0 {5,S}
4241-
15 H u0 p0 c0 {6,S}
4242-
""",
4243-
thermo = ThermoData(
4244-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4245-
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]),
4246-
H298 = (30.04,'kcal/mol','+|-',1),
4247-
S298 = (73.79,'cal/(mol*K)','+|-',1),
4248-
),
4249-
shortDesc = u"""CAC CBS-QB3""",
4250-
longDesc =
4251-
u"""
4252-
4253-
""",
4254-
)
4255-
4256-
entry(
4257-
index = 151,
4258-
label = "cyc-C6H9J-4",
4259-
molecule =
4260-
"""
4261-
multiplicity 2
4262-
1 C u0 p0 c0 {2,S} {4,S} {7,S} {8,S}
4263-
2 C u0 p0 c0 {1,S} {5,S} {9,S} {10,S}
4264-
3 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S}
4265-
4 C u1 p0 c0 {1,S} {3,S} {13,S}
4266-
5 C u0 p0 c0 {2,S} {6,D} {14,S}
4267-
6 C u0 p0 c0 {3,S} {5,D} {15,S}
4268-
7 H u0 p0 c0 {1,S}
4269-
8 H u0 p0 c0 {1,S}
4270-
9 H u0 p0 c0 {2,S}
4271-
10 H u0 p0 c0 {2,S}
4272-
11 H u0 p0 c0 {3,S}
4273-
12 H u0 p0 c0 {3,S}
4274-
13 H u0 p0 c0 {4,S}
4275-
14 H u0 p0 c0 {5,S}
4276-
15 H u0 p0 c0 {6,S}
4277-
""",
4278-
thermo = ThermoData(
4279-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4280-
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]),
4281-
H298 = (45.73,'kcal/mol','+|-',1),
4282-
S298 = (75.45,'cal/(mol*K)','+|-',1),
4283-
),
4284-
shortDesc = u"""CAC CBS-QB3""",
4285-
longDesc =
4286-
u"""
4287-
4288-
""",
4289-
)
4290-
4291-
entry(
4292-
index = 152,
4293-
label = "cyc-C6H8",
4294-
molecule =
4295-
"""
4296-
1 C u0 p0 c0 {2,D} {6,S} {7,S}
4297-
2 C u0 p0 c0 {1,D} {3,S} {8,S}
4298-
3 C u0 p0 c0 {2,S} {4,D} {9,S}
4299-
4 C u0 p0 c0 {3,D} {5,S} {10,S}
4300-
5 C u0 p0 c0 {4,S} {6,S} {11,S} {12,S}
4301-
6 C u0 p0 c0 {1,S} {5,S} {13,S} {14,S}
4302-
7 H u0 p0 c0 {1,S}
4303-
8 H u0 p0 c0 {2,S}
4304-
9 H u0 p0 c0 {3,S}
4305-
10 H u0 p0 c0 {4,S}
4306-
11 H u0 p0 c0 {5,S}
4307-
12 H u0 p0 c0 {5,S}
4308-
13 H u0 p0 c0 {6,S}
4309-
14 H u0 p0 c0 {6,S}
4310-
""",
4311-
thermo = ThermoData(
4312-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4313-
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]),
4314-
H298 = (25,'kcal/mol','+|-',0.15),
4315-
S298 = (72.52,'cal/(mol*K)','+|-',1),
4316-
),
4317-
shortDesc = u"""see NIST webbook""",
4318-
longDesc =
4319-
u"""
4320-
4321-
""",
4322-
)
4323-
4324-
entry(
4325-
index = 153,
4326-
label = "cyc-C6H7J",
4327-
molecule =
4328-
"""
4329-
multiplicity 2
4330-
1 C u0 p0 c0 {2,D} {6,S} {7,S}
4331-
2 C u0 p0 c0 {1,D} {3,S} {8,S}
4332-
3 C u0 p0 c0 {2,S} {4,D} {9,S}
4333-
4 C u0 p0 c0 {3,D} {5,S} {10,S}
4334-
5 C u1 p0 c0 {4,S} {6,S} {11,S}
4335-
6 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S}
4336-
7 H u0 p0 c0 {1,S}
4337-
8 H u0 p0 c0 {2,S}
4338-
9 H u0 p0 c0 {3,S}
4339-
10 H u0 p0 c0 {4,S}
4340-
11 H u0 p0 c0 {5,S}
4341-
12 H u0 p0 c0 {6,S}
4342-
13 H u0 p0 c0 {6,S}
4343-
""",
4344-
thermo = ThermoData(
4345-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4346-
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]),
4347-
H298 = (48.64,'kcal/mol','+|-',1),
4348-
S298 = (70.6,'cal/(mol*K)','+|-',1),
4349-
),
4350-
shortDesc = u"""CAC CBS-QB3""",
4351-
longDesc =
4352-
u"""
4353-
4354-
""",
4355-
)
4356-
4357-
entry(
4358-
index = 154,
4359-
label = "benzene",
4360-
molecule =
4361-
"""
4362-
1 C u0 p0 c0 {2,B} {6,B} {7,S}
4363-
2 C u0 p0 c0 {1,B} {3,B} {8,S}
4364-
3 C u0 p0 c0 {2,B} {4,B} {9,S}
4365-
4 C u0 p0 c0 {3,B} {5,B} {10,S}
4366-
5 C u0 p0 c0 {4,B} {6,B} {11,S}
4367-
6 C u0 p0 c0 {1,B} {5,B} {12,S}
4368-
7 H u0 p0 c0 {1,S}
4369-
8 H u0 p0 c0 {2,S}
4370-
9 H u0 p0 c0 {3,S}
4371-
10 H u0 p0 c0 {4,S}
4372-
11 H u0 p0 c0 {5,S}
4373-
12 H u0 p0 c0 {6,S}
4374-
""",
4375-
thermo = ThermoData(
4376-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4377-
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]),
4378-
H298 = (19.8,'kcal/mol','+|-',0.2),
4379-
S298 = (64.36,'cal/(mol*K)','+|-',1),
4380-
),
4381-
shortDesc = u"""H from [12], rest from TRC""",
4382-
longDesc =
4383-
u"""
4384-
4385-
""",
4386-
)
4387-
4388-
entry(
4389-
index = 155,
4390-
label = "toluene",
4391-
molecule =
4392-
"""
4393-
1 C u0 p0 c0 {2,B} {6,B} {8,S}
4394-
2 C u0 p0 c0 {1,B} {3,B} {9,S}
4395-
3 C u0 p0 c0 {2,B} {4,B} {10,S}
4396-
4 C u0 p0 c0 {3,B} {5,B} {11,S}
4397-
5 C u0 p0 c0 {4,B} {6,B} {12,S}
4398-
6 C u0 p0 c0 {1,B} {5,B} {7,S}
4399-
7 C u0 p0 c0 {6,S} {13,S} {14,S} {15,S}
4400-
8 H u0 p0 c0 {1,S}
4401-
9 H u0 p0 c0 {2,S}
4402-
10 H u0 p0 c0 {3,S}
4403-
11 H u0 p0 c0 {4,S}
4404-
12 H u0 p0 c0 {5,S}
4405-
13 H u0 p0 c0 {7,S}
4406-
14 H u0 p0 c0 {7,S}
4407-
15 H u0 p0 c0 {7,S}
4408-
""",
4409-
thermo = ThermoData(
4410-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4411-
Cpdata = ([24.95,33.44,40.82,46.89,56,62.43,71.94],'cal/(mol*K)','+|-',[1,1,1,1,1,1,1]),
4412-
H298 = (12,'kcal/mol','+|-',0.26),
4413-
S298 = (80.74,'cal/(mol*K)','+|-',1),
4414-
),
4415-
shortDesc = u"""see NIST webbook, used G3B3 calc for entropy""",
4416-
longDesc =
4417-
u"""
4418-
4419-
""",
4420-
)
4421-
4422-
entry(
4423-
index = 156,
4424-
label = "benzyl",
4425-
molecule =
4426-
"""
4427-
multiplicity 2
4428-
1 C u0 p0 c0 {2,B} {6,B} {8,S}
4429-
2 C u0 p0 c0 {1,B} {3,B} {9,S}
4430-
3 C u0 p0 c0 {2,B} {4,B} {10,S}
4431-
4 C u0 p0 c0 {3,B} {5,B} {11,S}
4432-
5 C u0 p0 c0 {4,B} {6,B} {12,S}
4433-
6 C u0 p0 c0 {1,B} {5,B} {7,S}
4434-
7 C u1 p0 c0 {6,S} {13,S} {14,S}
4435-
8 H u0 p0 c0 {1,S}
4436-
9 H u0 p0 c0 {2,S}
4437-
10 H u0 p0 c0 {3,S}
4438-
11 H u0 p0 c0 {4,S}
4439-
12 H u0 p0 c0 {5,S}
4440-
13 H u0 p0 c0 {7,S}
4441-
14 H u0 p0 c0 {7,S}
4442-
""",
4443-
thermo = ThermoData(
4444-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
4445-
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]),
4446-
H298 = (49.5,'kcal/mol','+|-',1),
4447-
S298 = (76.31,'cal/(mol*K)','+|-',1),
4448-
),
4449-
shortDesc = u"""see NIST, used QCISD/cc-pVDZ for Cp""",
4450-
longDesc =
4451-
u"""
4452-
4453-
""",
4454-
)
44554154

44564155
entry(
44574156
index = 157,
@@ -6473,43 +6172,6 @@
64736172
""",
64746173
)
64756174

6476-
entry(
6477-
index = 209,
6478-
label = "hexanal",
6479-
molecule =
6480-
"""
6481-
1 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S}
6482-
2 C u0 p0 c0 {1,S} {3,S} {11,S} {12,S}
6483-
3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S}
6484-
4 C u0 p0 c0 {3,S} {5,S} {15,S} {16,S}
6485-
5 C u0 p0 c0 {4,S} {6,S} {17,S} {18,S}
6486-
6 C u0 p0 c0 {5,S} {7,D} {19,S}
6487-
7 O u0 p2 c0 {6,D}
6488-
8 H u0 p0 c0 {1,S}
6489-
9 H u0 p0 c0 {1,S}
6490-
10 H u0 p0 c0 {1,S}
6491-
11 H u0 p0 c0 {2,S}
6492-
12 H u0 p0 c0 {2,S}
6493-
13 H u0 p0 c0 {3,S}
6494-
14 H u0 p0 c0 {3,S}
6495-
15 H u0 p0 c0 {4,S}
6496-
16 H u0 p0 c0 {4,S}
6497-
17 H u0 p0 c0 {5,S}
6498-
18 H u0 p0 c0 {5,S}
6499-
19 H u0 p0 c0 {6,S}
6500-
""",
6501-
thermo = ThermoData(
6502-
Tdata = ([300,400,500,600,800,1000,1500],'K'),
6503-
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]),
6504-
H298 = (-59.831,'kcal/mol','+|-',1.15),
6505-
S298 = (101.757,'cal/(mol*K)','+|-',1.39),
6506-
),
6507-
shortDesc = u"""""",
6508-
longDesc =
6509-
u"""
6510-
6511-
""",
6512-
)
65136175

65146176
entry(
65156177
index = 210,

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