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added thermo groups for heteropolycyclics containing one or two oxygens #154

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added thermo groups for heteropolycyclics containing one or two oxygens #154

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110 changes: 110 additions & 0 deletions input/thermo/groups/polycyclic.py
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Original file line number Diff line number Diff line change
Expand Up @@ -7208,6 +7208,60 @@
""",
)

entry(
index = 194,
label = "s3_5_6_ane_hetero_O",
group =
"""
1 C u0 {3,S} {5,S} {6,S}
2 C u0 {3,S} {4,S} {7,S}
3 C u0 {1,S} {2,S}
4 C u0 {2,S} {5,S}
5 O u0 {1,S} {4,S}
6 C u0 {1,S} {8,S}
7 C u0 {2,S} {8,S}
8 * C u0 {6,S} {7,S}
""",
thermo = ThermoData(
Tdata=([300,400,500,600,800,1000,1500],'K'),
Cpdata=([-48.1208,-43.3576,-36.967,-32.094,-24.3395,-17.5001,-6.91253],'J/(mol*K)'),
H298=(23771.6,'J/mol'),
S298=(198.394,'J/(mol*K)')
),
shortDesc = u"""""",
longDesc =
u"""
From my CBS-QB3 calculation.
""",
)

entry(
index = 195,
label = "s3_5_6_ane_hetero_OO",
group =
"""
1 C u0 {3,S} {5,S} {6,S}
2 C u0 {3,S} {4,S} {7,S}
3 C u0 {1,S} {2,S}
4 O u0 {2,S} {5,S}
5 O u0 {1,S} {4,S}
6 C u0 {1,S} {8,S}
7 C u0 {2,S} {8,S}
8 * C u0 {6,S} {7,S}
""",
thermo = ThermoData(
Tdata=([300,400,500,600,800,1000,1500],'K'),
Cpdata=([-47.4839,-44.3752,-40.1496,-37.211,-31.3655,-25.0969,-13.3325],'J/(mol*K)'),
H298=(29119.9,'J/mol'),
S298=(205.027,'J/(mol*K)')
),
shortDesc = u"""""",
longDesc =
u"""
From my CBS-QB3 calculation.
""",
)

entry(
index = 0,
label = "s3_5_6_ene",
Expand Down Expand Up @@ -7936,6 +7990,58 @@
""",
)

entry(
index = 192,
label = "s4_6_6_ane_hetero_O",
group =
"""
1 * C u0 {3,S} {6,S} {8,S}
2 C u0 {4,S} {5,S} {7,S}
3 O u0 {1,S} {4,S}
4 C u0 {2,S} {3,S}
5 C u0 {2,S} {6,S}
6 C u0 {1,S} {5,S}
7 C u0 {2,S} {8,S}
8 C u0 {1,S} {7,S}
""",
thermo = ThermoData(
Tdata=([300,400,500,600,800,1000,1500],'K'),
Cpdata=([-48.9713,-47.148,-41.7965,-36.4966,-25.6172,-14.6013,-0.230842],'J/(mol*K)'),
H298=(-16807,'J/mol'),
S298=(206.921,'J/(mol*K)')),
shortDesc = u"""""",
longDesc =
u"""
Fitted from CBS-QB3 calculation of Cineole
""",
)

entry(
index = 193,
label = "s4_6_6_ane_hetero_OO",
group =
"""
1 * C u0 {3,S} {6,S} {8,S}
2 C u0 {4,S} {5,S} {7,S}
3 O u0 {1,S} {4,S}
4 O u0 {2,S} {3,S}
5 C u0 {2,S} {6,S}
6 C u0 {1,S} {5,S}
7 C u0 {2,S} {8,S}
8 C u0 {1,S} {7,S}
""",
thermo = ThermoData(
Tdata=([300,400,500,600,800,1000,1500],'K'),
Cpdata=([-46.3919,-44.0812,-40.3076,-37.437,-31.5025,-25.1749,-13.3655],'J/(mol*K)'),
H298=(253.175,'J/mol'),
S298=(212.248,'J/(mol*K)')),
shortDesc = u"""""",
longDesc =
u"""
From CBS-QB3 calculation
""",
)

entry(
index = 0,
label = "s4_6_8",
Expand Down Expand Up @@ -8789,6 +8895,8 @@
L4: s3_5_5_diene_1_4
L2: s3_5_6
L3: s3_5_6_ane
L4: s3_5_6_ane_hetero_O
L4: s3_5_6_ane_hetero_OO
L3: s3_5_6_ene
L4: s3_5_6_ene_1
L4: s3_5_6_ene_5
Expand Down Expand Up @@ -8819,6 +8927,8 @@
L4: s3_6_7_diene_6_9-0
L2: s4_6_6
L3: s4_6_6_ane
L4: s4_6_6_ane_hetero_O
L4: s4_6_6_ane_hetero_OO
L2: s4_6_8
L3: s4_6_8_ane
L3: s4_6_8_ene
Expand Down