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50 changes: 50 additions & 0 deletions input/thermo/groups/ring.py
Original file line number Diff line number Diff line change
Expand Up @@ -197,6 +197,31 @@
""",
)

entry(
index = 158,
label = "oxirene",
group =
"""
1 Cd u0 {2,S} {3,D}
2 * Os u0 {1,S} {3,S}
3 Cd u0 {1,D} {2,S}
""",
thermo = ThermoData(
Tdata = ([300,400,500,600,800,1000,1500],'K'),
Cpdata = ([0.283,-1.56,-2.46,-2.83,-3.22,-3.08,-3.04],'cal/(mol*K)'),
H298 = (80.64,'kcal/mol'),
S298 = (38.08,'cal/(mol*K)'),
),
shortDesc = u"""Derived from goldsmith's DFT-QCI library""",
longDesc =
u"""

""",
)




entry(
index = 8,
label = "cyclopropanedione",
Expand Down Expand Up @@ -577,6 +602,29 @@
""",
)

entry(
index = 159,
label = "Oxetene",
group =
"""
1 * Os u0 {2,S} {4,S}
2 Cd u0 {1,S} {3,D}
3 Cd u0 {2,D} {4,S}
4 C u0 {1,S} {3,S}
""",
thermo = ThermoData(
Tdata = ([300,400,500,600,800,1000,1500],'K'),
Cpdata = ([-3.88,-4.22,-4.18,-3.97,-3.65,-3.56,-2.93],'cal/(mol*K)'),
H298 = (32.51,'kcal/mol'),
S298 = (29.26,'cal/(mol*K)'),
),
shortDesc = u"""Derived from goldsmith's DFT-QCI library""",
longDesc =
u"""

""",
)

entry(
index = 83,
label = "Beta-Propiolactone",
Expand Down Expand Up @@ -3594,6 +3642,7 @@
L3: Cyclopropane
L3: Cyclopropene
L3: Cyclopropadiene
L3: oxirene
L3: Cyclopropatriene
L3: Ethylene_oxide
L3: dioxirane
Expand All @@ -3615,6 +3664,7 @@
L3: Cyclobutane
L3: Cyclobutene
L3: Oxetane
L3: Oxetene
L3: Beta-Propiolactone
L3: Cyclobutanone
L3: 12dioxetane
Expand Down