From 5161b90bbf173e2b82d90e96e74fd26fe5d17cd7 Mon Sep 17 00:00:00 2001
From: Nathan Yee <nyee@mit.edu>
Date: Mon, 20 Jul 2015 11:40:45 -0400
Subject: [PATCH] Add GAV for oxitene and oxerene ring groups

GAV's derived from just the molecules themselves which I found in the
DFT_QCI library. Adding the GAV values makes it so that substituted
molecules will be much more accurate during model generation.

Admittedly the method for deriving the GAV is not great because of the
minimal training set, but it will probably still be much better than it
was.
---
 input/thermo/groups/ring.py | 50 +++++++++++++++++++++++++++++++++++++
 1 file changed, 50 insertions(+)

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