diff --git a/input/forbiddenStructures.py b/input/forbiddenStructures.py index ba5bae8feb..e4c27424dc 100644 --- a/input/forbiddenStructures.py +++ b/input/forbiddenStructures.py @@ -524,3 +524,20 @@ 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 +""", +)