From 7a83a4cb44c5a8d8f7e677a26e4b711929241f5c Mon Sep 17 00:00:00 2001 From: Alon Grinberg Dana Date: Tue, 6 Jun 2023 07:18:04 +0300 Subject: [PATCH] Added forbidden molecules in the NH3 system --- input/forbiddenStructures.py | 3485 +++++++++++++++++++++++++++++++++- 1 file changed, 3484 insertions(+), 1 deletion(-) diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index ba5bae8feb..c5eb1e191b 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -492,7 +492,6 @@ """, ) - entry( label = "O2X2", species = @@ -524,3 +523,3487 @@ CO binds in a monodentate configuration """, ) + +entry( + label = "NcNOO", + molecule = +""" +1 N u0 p2 c-1 {2,D} +2 N u0 p0 c+1 {1,D} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A B2PLYP/aug-cc-pVTZ optimization gave a "chain" that can be represented as [N-]=[N+]=[O+][O-] +instead of the cyclic structure [N-]=[N+]1OO1 +""", +) + +entry( + label = "HNOH2NO", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into HNO and H2NO +""", +) + +entry( + label = "HNOONH", + molecule = +""" +multiplicity 3 +1 N u1 p1 c0 {2,S} {5,S} +2 O u0 p2 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u1 p1 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 two HNO fragments +(one of them looks like a TS with the H a bit detached) +""", +) + +entry( + label = "ONH2ONH", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {4,S} +4 N u1 p1 c0 {3,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got HNO + H2NO +""", +) + +entry( + label = "ONH2NO", + molecule = +""" +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 O u0 p2 c0 {3,D} +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 = "HNONOH(T)", + 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 = "HNNH2OO", + 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 + H2NN +""", +) + +entry( + label = "NNH2OO", + molecule = +""" +multiplicity 3 +1 N u1 p2 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 O u0 p2 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""" +An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into O2 + H2NN +""", +) + +entry( + label = "NNH2OOH", + molecule = +""" +multiplicity 2 +1 N u1 p2 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got HO2 + H2NO +""", +) + +entry( + label = "NNH2OH", + molecule = +""" +multiplicity 2 +1 N u1 p2 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {6,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got H2O + HNN +""", +) + +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 O2 + HNN +""", +) + +entry( + label = "NNHOOH", + molecule = +""" +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 u0 p2 c0 {3,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2, H2O and O +""", +) + +entry( + label = "NcNHOO", + molecule = +""" +multiplicity 2 +1 N u1 p2 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,S} {5,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got O2 and HNN +""", +) + +entry( + label = "NHcNOO", + molecule = +""" +multiplicity 2 +1 N u1 p1 c0 {2,S} {5,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {2,S} {3,S} +5 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got O2 and HNN +""", +) + +entry( + label = "NH2NOOH", + molecule = +""" +multiplicity 2 +1 N u0 p1 c0 {2,S} {5,S} {6,S} +2 N u1 p1 c0 {1,S} {3,S} +3 O u0 p2 c0 {2,S} {4,S} +4 O u0 p2 c0 {3,S} {7,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +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 +""", +) + +entry( + label = "N3H(T)", + molecule = +""" +multiplicity 3 +1 N u1 p1 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,D} +3 N u1 p1 c0 {2,D} +4 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 N2 and NH +""", +) + +entry( + label = "[O]ON=[N](T)", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u1 p1 c0 {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" +An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into N2 and O2 +""", +) + +entry( + label = "OON=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u1 p1 c0 {3,D} +5 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2 and HO2 +""", +) + +entry( + label = "NOON=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 N u0 p1 c0 {2,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into N2 and NH2OO +""", +) + +entry( + label = "NON=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u1 p1 c0 {3,D} +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 N2 and NH2O +""", +) + +entry( + label = "[O-][NH2p]N=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +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 N2 and NH2O +""", +) + +entry( + label = "[O]NN=[N]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +5 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2 and HNO +""", +) + +entry( + label = "[NH]ON=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +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 N2 and NH2O +""", +) + +entry( + label = "N2H3NO2", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p0 c+1 {2,S} {4,S} {6,S} {7,S} +4 N u0 p1 c0 {3,S} {8,S} {9,S} +5 O u1 p2 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A b2plypd3/aug-cc-pvtz optimization did not gibe a single covalently-bonded species, it breaks down into N2H4 and NO2 +""", +) + +entry( + label = "[NH]OON", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u1 p1 c0 {2,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into HNO and H2NO +""", +) + +entry( + label = "[O-][NH2p]O[NH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {5,S} {6,S} +4 N u1 p1 c0 {1,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got HNO and H2NO +""", +) + +entry( + label = "[NH]OO[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u1 p1 c0 {1,S} {5,S} +4 N u1 p1 c0 {2,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got HNO and HNO +""", +) + +entry( + label = "[N]=NN=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,D} +2 N u0 p1 c0 {1,D} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2 and NO +""", +) + +entry( + label = "O[N]N=[N]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {5,S} +2 N u1 p1 c0 {1,S} {3,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +5 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2 and HON +""", +) + +entry( + label = "[N]NN=O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,D} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u2 p1 c0 {2,S} +5 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got NO and HNN +""", +) + +entry( + label = "[N]=NON=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 N u0 p1 c0 {1,S} {5,D} +5 N u1 p1 c0 {4,D} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2 and NO2 +""", +) + +entry( + label = "[O-][N+](=O)N=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p0 c+1 {1,S} {2,D} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got N2 and NO2 +""", +) + +entry( + label = "NO[N][O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u1 p1 c0 {1,S} {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +An wb97xd/def2svp conformer search was unable to optimize any of the conformer, they break down into NO and H2NO +""", +) + +entry( + label = "[NH]O[N]O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {5,S} +3 N u1 p1 c0 {1,S} {2,S} +4 N u1 p1 c0 {1,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +A CBS-QB3 job was unable to optimize this structure, got NO and H2NO +""", +) + +entry( + label = "[O-][NH+](N=[N])O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 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 N2 and HONHO +""", +) + +entry( + label = "ONON=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {1,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+]([O])[NH]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {5,S} +4 N u1 p1 c0 {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "ONN=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u0 p1 c0 {2,S} {4,D} +4 N u1 p1 c0 {3,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +4 N u0 p2 c-1 {3,S} {7,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+]O[NH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 N u0 p2 c-1 {2,S} {7,S} +4 N u1 p1 c0 {1,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+]N[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 N u0 p2 c-1 {2,S} {8,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NNO[N][O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {5,S} +2 O u1 p2 c0 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 N u1 p1 c0 {1,S} {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]N([NH2+][NH-])[O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {3,S} +5 N u0 p2 c-1 {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+]ON[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {8,S} +5 N u0 p2 c-1 {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+][NH+]([O])[O-]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p0 c+1 {1,S} {2,S} {3,S} {8,S} +5 N u0 p2 c-1 {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH+]O[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u1 p0 c+1 {1,S} {4,S} {5,S} +4 N u0 p2 c-1 {3,S} {6,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]NOON", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {7,S} {8,S} +5 N u1 p1 c0 {3,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]ON[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {5,S} +3 N u1 p1 c0 {2,S} {6,S} +4 N u1 p1 c0 {1,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[NH+]O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p2 c-1 {3,D} +5 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[NH+]O[NH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p0 c+1 {1,S} {4,D} {5,S} +3 N u1 p1 c0 {1,S} {6,S} +4 N u0 p2 c-1 {2,D} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[NH+]N[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {2,S} +2 N u0 p1 c0 {1,S} {3,S} {6,S} +3 N u0 p0 c+1 {2,S} {4,D} {5,S} +4 N u0 p2 c-1 {3,D} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O][N]ON=N", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p1 c0 {1,S} {5,D} +4 N u1 p1 c0 {1,S} {2,S} +5 N u0 p1 c0 {3,D} {6,S} +6 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][N+](=O)[N][NH]", + molecule = +""" +multiplicity 3 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {3,D} +3 N u0 p0 c+1 {1,S} {2,D} {4,S} +4 N u1 p1 c0 {3,S} {5,S} +5 N u1 p1 c0 {4,S} {6,S} +6 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[NH+]O[N][O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u1 p1 c0 {1,S} {2,S} +5 N u0 p2 c-1 {3,D} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]NON=N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[NH+]ON[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 N u0 p0 c+1 {1,S} {5,D} {6,S} +5 N u0 p2 c-1 {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+]([NH+]=[N-])[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,D} {7,S} +5 N u0 p2 c-1 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH+]1OO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {5,S} +4 N u1 p2 c-1 {3,S} +5 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "N[N]OO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u1 p1 c0 {1,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NO[N][NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p1 c0 {1,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {4,S} +4 N u1 p1 c0 {3,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]O[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {7,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+][N][NH]", + 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 N u1 p1 c0 {3,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NN[N][O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {2,S} {6,S} {7,S} +4 N u1 p1 c0 {1,S} {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+][N][O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {2,S} +4 N u0 p2 c-1 {2,S} {7,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]N[O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]O[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +4 N u1 p2 c-1 {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]OO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]OON", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {2,S} {8,S} {9,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "N[N]OON", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {8,S} {9,S} +5 N u1 p1 c0 {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]ON", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {7,S} {8,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+][NH2+][O-]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {2,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 N u0 p0 c+1 {2,S} {4,S} {7,S} {8,S} +4 N u1 p2 c-1 {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {6,S} +2 N u0 p0 c+1 {1,S} {3,S} {4,S} {5,S} +3 N u1 p2 c-1 {2,S} +4 H u0 p0 c0 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]N=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,D} {2,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]ON=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,D} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "N[N]ON=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {4,S} {6,S} {7,S} +4 N u1 p1 c0 {1,S} {3,S} +5 N u0 p1 c0 {1,S} {2,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+][N+](=O)[O-]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p0 c+1 {1,S} {2,D} {3,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][N+](=O)[N]N", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {4,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p0 c+1 {1,S} {2,D} {5,S} +5 N u1 p1 c0 {3,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+][NH+](O)[O-]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {9,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u0 p0 c+1 {3,S} {5,S} {7,S} {8,S} +5 N u1 p2 c-1 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]ONO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {9,S} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {8,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]NO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {8,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {7,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "N[N]ON[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {4,S} +3 N u0 p1 c0 {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {8,S} +5 N u1 p1 c0 {1,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]ON[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {8,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+][NH+]([O])[O-]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 O u0 p3 c-1 {4,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p0 c+1 {1,S} {2,S} {3,S} {8,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[N+](ON)[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 N u0 p0 c+1 {1,S} {2,S} {5,D} +5 N u0 p2 c-1 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]ON=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][N+](=O)[NH2+][O-]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u0 p0 c+1 {2,D} {3,S} {5,S} +5 N u1 p2 c-1 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+][N]N=O", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {5,D} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u1 p1 c0 {3,S} {5,S} +5 N u0 p1 c0 {2,D} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "O=N[N+](=O)[N-]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,D} +2 O u0 p2 c0 {4,D} +3 N u0 p0 c+1 {1,D} {4,S} {5,S} +4 N u0 p1 c0 {2,D} {3,S} +5 N u1 p2 c-1 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][N+](=O)NO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {2,D} {3,S} {5,S} +5 N u1 p2 c-1 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]OO[NH2+]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u1 p0 c+1 {1,S} {5,S} {6,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]N1OO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u1 p1 c0 {3,S} {5,S} +5 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]=NN(O)[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {6,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "O[N]ON=[N]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u1 p1 c0 {1,S} {2,S} +4 N u0 p1 c0 {1,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH-][NH2+]O[N]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {5,S} {9,S} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u0 p2 c-1 {3,S} {8,S} +5 N u1 p1 c0 {1,S} {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]N([NH2+][NH-])O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {9,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {3,S} +5 N u0 p2 c-1 {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]NO[N]O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u1 p1 c0 {1,S} {2,S} +5 N u1 p1 c0 {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "O[N]ON=N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u1 p1 c0 {1,S} {2,S} +4 N u0 p1 c0 {1,S} {5,D} +5 N u0 p1 c0 {4,D} {7,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[NH+]O[N]O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {7,S} +3 N u0 p0 c+1 {1,S} {5,D} {6,S} +4 N u1 p1 c0 {1,S} {2,S} +5 N u0 p2 c-1 {3,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]N([NH+]=[N-])O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p0 c+1 {3,S} {5,D} {6,S} +5 N u0 p2 c-1 {4,D} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]O[N]O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p0 c+1 {1,S} {5,S} {6,S} {7,S} +4 N u1 p1 c0 {1,S} {2,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]N([NH2+][N-])O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {8,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {3,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]NON=[N]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {1,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "OO[N]N=[N]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {6,S} +3 N u1 p1 c0 {1,S} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+](N=[N])[O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]1ON[N]O1", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u1 p1 c0 {2,S} {3,S} +5 N u1 p1 c0 {1,S} {2,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NON([O])N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 N u0 p1 c0 {1,S} {8,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]ON([O])N", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {5,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 N u1 p1 c0 {1,S} {8,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]NON[O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {4,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {2,S} {7,S} +5 N u1 p1 c0 {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH][N]ONO", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u1 p1 c0 {1,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]NONO", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {6,S} +4 N u0 p1 c0 {1,S} {5,S} {7,S} +5 N u2 p1 c0 {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH][N]N(O)O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {6,S} +2 O u0 p2 c0 {3,S} {7,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u1 p1 c0 {3,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {1,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]N[N]OO", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {8,S} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u1 p1 c0 {1,S} {3,S} +5 N u1 p1 c0 {3,S} {7,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {5,S} +8 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+]([N][NH])O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u1 p1 c0 {3,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]([NH3+])[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p2 c-1 {1,S} {2,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""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]O[N]N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {6,S} {7,S} +4 N u0 p1 c0 {5,S} {8,S} {9,S} +5 N u1 p1 c0 {1,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]N([O])N", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 N u0 p1 c0 {4,S} {8,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "N[N]OO[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {4,S} {6,S} {7,S} +4 N u1 p1 c0 {1,S} {3,S} +5 N u1 p1 c0 {2,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "O[NH2+][N-][O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +4 N u0 p2 c-1 {2,S} {3,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]([NH2+]N=O)[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p2 c-1 {1,S} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O][N-][NH2+]NO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {9,S} +2 O u1 p2 c0 {5,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 N u0 p2 c-1 {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NNOO[NH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 N u1 p1 c0 {2,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]1ON1N=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u1 p1 c0 {1,S} {3,S} +5 N u0 p1 c0 {2,D} {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]1N([N+]1=O)[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p0 c+1 {2,D} {3,S} {5,S} +5 N u0 p2 c-1 {3,S} {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]=[N+]1ON1[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {3,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p0 c+1 {1,S} {3,S} {5,D} +5 N u0 p2 c-1 {4,D} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]([N+]#N)O[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u1 p2 c0 {1,S} +3 N u0 p2 c-1 {1,S} {4,S} +4 N u0 p0 c+1 {3,S} {5,T} +5 N u0 p1 c0 {4,T} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]O[NH+](N)[O-]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 N u1 p1 c0 {1,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]ON(O)N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {8,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 N u1 p1 c0 {1,S} {9,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]([NH2+]O[NH])O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u0 p2 c-1 {2,S} {3,S} +5 N u1 p1 c0 {1,S} {9,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "O[N-][NH2+]N[O]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {2,S} {3,S} {8,S} +5 N u0 p2 c-1 {1,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+][N]O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {7,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u1 p1 c0 {1,S} {2,S} +4 N u1 p2 c-1 {2,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][N+](=O)[N]O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {3,D} +3 N u0 p0 c+1 {2,D} {4,S} {5,S} +4 N u1 p1 c0 {1,S} {3,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O][N]N=NO", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {6,S} +2 O u1 p2 c0 {5,S} +3 N u0 p1 c0 {1,S} {4,D} +4 N u0 p1 c0 {3,D} {5,S} +5 N u1 p1 c0 {2,S} {4,S} +6 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+]([N]O)N", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 N u1 p1 c0 {1,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]NOO[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {5,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u1 p1 c0 {3,S} {7,S} +5 N u1 p1 c0 {2,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH][N]OON", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {4,S} +3 N u0 p1 c0 {1,S} {6,S} {7,S} +4 N u1 p1 c0 {2,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]ON(O)[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u1 p1 c0 {3,S} {7,S} +5 N u1 p1 c0 {1,S} {8,S} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][N+](=N)O[NH]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,D} +4 N u0 p1 c0 {3,D} {6,S} +5 N u1 p1 c0 {1,S} {7,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]O[NH+]([NH])[O-]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {4,S} {6,S} +4 N u1 p1 c0 {3,S} {7,S} +5 N u1 p1 c0 {1,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]O[N][NH]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {1,S} {2,S} {6,S} {7,S} +4 N u1 p1 c0 {1,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]([NH3+])O[N][O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {5,S} +2 O u1 p2 c0 {5,S} +3 N u0 p0 c+1 {4,S} {6,S} {7,S} {8,S} +4 N u0 p2 c-1 {1,S} {3,S} +5 N u1 p1 c0 {1,S} {2,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O][N]N(O)N", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {8,S} +2 O u1 p2 c0 {5,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {3,S} {6,S} {7,S} +5 N u1 p1 c0 {2,S} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+](N[O])[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p3 c-1 {3,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {2,S} {3,S} {7,S} +5 N u1 p1 c0 {3,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+]([N][O])N", + molecule = +""" +multiplicity 3 +1 O u0 p3 c-1 {3,S} +2 O u1 p2 c0 {5,S} +3 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +4 N u0 p1 c0 {3,S} {7,S} {8,S} +5 N u1 p1 c0 {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]N([O])[NH]", + molecule = +""" +multiplicity 3 +1 O u0 p3 c-1 {3,S} +2 O u1 p2 c0 {4,S} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u0 p1 c0 {2,S} {3,S} {5,S} +5 N u1 p1 c0 {4,S} {8,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {5,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][N+](=O)N[O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {4,D} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p0 c+1 {2,D} {3,S} {5,S} +5 N u1 p2 c-1 {4,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O][N-][NH2+]N[O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {4,S} +2 O u1 p2 c0 {5,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 N u0 p2 c-1 {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][N+](=N)OO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p0 c+1 {1,S} {4,D} {5,S} +4 N u0 p1 c0 {3,D} {6,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "ONN1[N]O1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {5,S} +2 O u0 p2 c0 {4,S} {7,S} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 N u1 p1 c0 {1,S} {3,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[NH]N(N=O)[O]", + molecule = +""" +multiplicity 3 +1 O u1 p2 c0 {3,S} +2 O u0 p2 c0 {5,D} +3 N u0 p1 c0 {1,S} {4,S} {5,S} +4 N u1 p1 c0 {3,S} {6,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH+](N=O)[NH]", + molecule = +""" +multiplicity 2 +1 O u0 p3 c-1 {3,S} +2 O u0 p2 c0 {5,D} +3 N u0 p0 c+1 {1,S} {4,S} {5,S} {6,S} +4 N u1 p1 c0 {3,S} {7,S} +5 N u0 p1 c0 {2,D} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]ON=O", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p1 c0 {1,S} {2,D} +4 N u2 p1 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]O[NH+]=O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {4,S} +2 O u0 p2 c0 {3,D} +3 N u0 p0 c+1 {1,S} {2,D} {5,S} +4 N u1 p2 c-1 {1,S} +5 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]=NN(O)O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {7,S} +2 O u0 p2 c0 {3,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "ON([NH2+][N-])O", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {9,S} +2 O u0 p2 c0 {4,S} {8,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {2,S} {3,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N]OO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "OONN=[N]", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {7,S} +3 N u0 p1 c0 {1,S} {4,S} {6,S} +4 N u0 p1 c0 {3,S} {5,D} +5 N u1 p1 c0 {4,D} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]NOO", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u0 p2 c0 {1,S} {9,S} +3 N u0 p0 c+1 {4,S} {5,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {3,S} {8,S} +5 N u1 p2 c-1 {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]N1[N]O1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 O u0 p3 c-1 {3,S} +3 N u0 p0 c+1 {2,S} {4,S} {6,S} {7,S} +4 N u0 p1 c0 {1,S} {3,S} {5,S} +5 N u1 p1 c0 {1,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-][NH2+]N1OO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u1 p1 c0 {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "N[N]N1OO1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {3,S} +2 O u0 p2 c0 {1,S} {3,S} +3 N u0 p1 c0 {1,S} {2,S} {5,S} +4 N u0 p1 c0 {5,S} {6,S} {7,S} +5 N u1 p1 c0 {3,S} {4,S} +6 H u0 p0 c0 {4,S} +7 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NON[N][O]", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {3,S} {4,S} +2 O u1 p2 c0 {5,S} +3 N u0 p1 c0 {1,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {7,S} {8,S} +5 N u1 p1 c0 {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O-][NH2+]N[N][O]", + molecule = +""" +multiplicity 3 +1 O u0 p3 c-1 {3,S} +2 O u1 p2 c0 {5,S} +3 N u0 p0 c+1 {1,S} {4,S} {6,S} {7,S} +4 N u0 p1 c0 {3,S} {5,S} {8,S} +5 N u1 p1 c0 {2,S} {4,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O][N]NNO", + molecule = +""" +multiplicity 3 +1 O u0 p2 c0 {4,S} {8,S} +2 O u1 p2 c0 {5,S} +3 N u0 p1 c0 {4,S} {5,S} {6,S} +4 N u0 p1 c0 {1,S} {3,S} {7,S} +5 N u1 p1 c0 {2,S} {3,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {4,S} +8 H u0 p0 c0 {1,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[O]N1NN1", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 N u0 p1 c0 {3,S} {4,S} {5,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p1 c0 {2,S} {3,S} {6,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {4,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "NN1[N]O1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p1 c0 {1,S} {3,S} {4,S} +3 N u0 p1 c0 {2,S} {5,S} {6,S} +4 N u1 p1 c0 {1,S} {2,S} +5 H u0 p0 c0 {3,S} +6 H u0 p0 c0 {3,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]1[N]O[NH2+]1", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 N u0 p0 c+1 {1,S} {3,S} {5,S} {6,S} +3 N u0 p2 c-1 {2,S} {4,S} +4 N u1 p1 c0 {1,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +) + +entry( + label = "[N-]1N([NH2+]1)[O]", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {3,S} +2 N u0 p0 c+1 {3,S} {4,S} {5,S} {6,S} +3 N u0 p1 c0 {1,S} {2,S} {4,S} +4 N u0 p2 c-1 {2,S} {3,S} +5 H u0 p0 c0 {2,S} +6 H u0 p0 c0 {2,S} +""", + shortDesc = u"""""", + longDesc = +u""" +Did not converge either on a wb97xd/def2svp conformer search or a CBS-QB3 optimization. +""", +)