diff --git a/input/thermo/groups/ring.py b/input/thermo/groups/ring.py index f3d5b5031c..670f2d5881 100644 --- a/input/thermo/groups/ring.py +++ b/input/thermo/groups/ring.py @@ -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", @@ -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", @@ -3594,6 +3642,7 @@ L3: Cyclopropane L3: Cyclopropene L3: Cyclopropadiene + L3: oxirene L3: Cyclopropatriene L3: Ethylene_oxide L3: dioxirane @@ -3615,6 +3664,7 @@ L3: Cyclobutane L3: Cyclobutene L3: Oxetane + L3: Oxetene L3: Beta-Propiolactone L3: Cyclobutanone L3: 12dioxetane