RMG-database v2.1.7 release

ReactionMechanismGenerator · May 2, 2018 · 631e9c7 · 631e9c7
2 parents ce3c72c + 30a9e92
commit 631e9c7
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Showing 144 changed files with 64,686 additions and 18,209 deletions.
diff --git a/families/rmg families.pdf b/families/rmg families.pdf
diff --git a/families/rmg_reaction_families.cdx b/families/rmg_reaction_families.cdx
diff --git a/families/rmg_reaction_families.pdf b/families/rmg_reaction_families.pdf
diff --git a/families/rmg_reaction_families_1.cdx b/families/rmg_reaction_families_1.cdx
diff --git a/families/rmg_reaction_families_2.cdx b/families/rmg_reaction_families_2.cdx
diff --git a/families/rmg_reaction_families_3.cdx b/families/rmg_reaction_families_3.cdx
diff --git a/families/rmg_reaction_families_4.cdx b/families/rmg_reaction_families_4.cdx
diff --git a/families/rmg_reaction_families_5.cdx b/families/rmg_reaction_families_5.cdx
diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
@@ -8,16 +8,17 @@
 """
 entry(
     label = "Ods",
-    group = 
+    group =
 """
-1 O ux {2,D} {3,S}
+1 O ux c0 {2,D} {3,S}
 2 R ux {1,D}
 3 R ux {1,S}
 """,
     shortDesc = u"""""",
-    longDesc = 
+    longDesc =
 u"""
-
+This forbids O with both single and double bonds WHILE keeping a zero partial charge.
+This does not forbid ozone, [O-][O+]=O
 """,
 )
 
@@ -515,3 +516,18 @@
 reaction families (CO_Disprop [also deals with CS], R_Add_CSm).
 """,
 )
+
+entry(
+    label = "[N][N]",
+    group =
+"""
+multiplicity [5]
+1 N u2 p0 c0 {2,S}
+2 N u2 p0 c0 {1,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+N#N can be excited to [N]=[N], but we shouldn't allow it to reach [N][N]
+""",
+)