f! forbidden

ReactionMechanismGenerator · May 26, 2023 · 8a58f39 · 8a58f39
1 parent 089ef1d
commit 8a58f39
Showing 1 changed file with 154 additions and 0 deletions.
diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py
@@ -808,3 +808,157 @@
 A CBS-QB3 job was unable to optimize this structure, got OH and NH2NO
 """,
 )
+
+entry(
+    label = "NNHOO",
+    molecule =
+"""
+multiplicity 3
+1 N u0 p1 c0 {2,S} {5,S} {6,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 N u1 p1 c0 {2,S} {4,S}
+4 O u1 p2 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {1,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into NO + H2NO
+""",
+)
+
+entry(
+    label = "NHONOH",
+    molecule =
+"""
+multiplicity 3
+1 N u1 p1 c0 {2,S} {5,S}
+2 O u0 p2 c0 {1,S} {3,S}
+3 N u1 p1 c0 {2,S} {4,S}
+4 O u0 p2 c0 {3,S} {6,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {4,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+A CBS-QB3 job was unable to optimize this structure, got NO + H2NO
+""",
+)
+
+entry(
+    label = "ONH2NO(T)",
+    molecule =
+"""
+multiplicity 3
+1 O u0 p3 c-1 {2,S}
+2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S}
+3 N u1 p1 c0 {2,S} {4,S}
+4 O u1 p2 c0 {3,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+A CBS-QB3 job was unable to optimize this structure, got NO + H2NO
+""",
+)
+
+entry(
+    label = "NHNH2OO",
+    molecule =
+"""
+multiplicity 2
+1 N u0 p2 c-1 {2,S} {5,S}
+2 N u0 p0 c+1 {1,S} {3,S} {6,S} {7,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 O u1 p2 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into O2 + N2H3
+""",
+)
+
+entry(
+    label = "NH3NO",
+    molecule =
+"""
+multiplicity 2
+1 N u0 p2 c-1 {2,S} {3,S}
+2 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S}
+3 O u1 p2 c0 {1,S}
+4 H u0 p0 c0 {2,S}
+5 H u0 p0 c0 {2,S}
+6 H u0 p0 c0 {2,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into NH3 + NO
+""",
+)
+
+entry(
+    label = "HONH2NOH",
+    molecule =
+"""
+1 O u0 p2 c0 {2,S} {5,S}
+2 N u0 p0 c+1 {1,S} {3,S} {6,S} {7,S}
+3 N u0 p2 c-1 {2,S} {4,S}
+4 O u0 p2 c0 {3,S} {8,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+8 H u0 p0 c0 {4,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+A CBS-QB3 job was unable to optimize this structure, got H2O + HNNOH
+""",
+)
+
+entry(
+    label = "NNHOO",
+    molecule =
+"""
+multiplicity 2
+1 N u0 p2 c-1 {2,D}
+2 N u0 p0 c+1 {1,D} {3,S} {5,S}
+3 O u0 p2 c0 {2,S} {4,S}
+4 O u1 p2 c0 {3,S}
+5 H u0 p0 c0 {2,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into N2 + HO2
+""",
+)
+
+entry(
+    label = "HONH2NO",
+    molecule =
+"""
+multiplicity 2
+1 O u0 p2 c0 {2,S} {5,S}
+2 N u0 p0 c+1 {1,S} {3,S} {6,S} {7,S}
+3 N u0 p2 c-1 {2,S} {4,S}
+4 O u1 p2 c0 {3,S}
+5 H u0 p0 c0 {1,S}
+6 H u0 p0 c0 {2,S}
+7 H u0 p0 c0 {2,S}
+""",
+    shortDesc = u"""""",
+    longDesc =
+u"""
+An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into NO + H2NOH
+""",
+)