REMOVED spcs from forbidden

Author: alongd

input/forbiddenStructures.py

@@ -64,41 +64,6 @@
 """,
 )
 
-entry(
-    label = "NNOH",
-    molecule =
-"""
-multiplicity 2
-1 O u0 p2 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"""
-See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOH radical.
-""",
-)
-
-entry(
-    label = "NNOOH",
-    molecule =
-"""
-multiplicity 2
-1 N u1 p1 c0 {2,D}
-2 N u0 p1 c0 {1,D} {3,S}
-3 O u0 p2 c0 {2,S} {4,S}
-4 O u0 p2 c0 {3,S} {5,S}
-5 H u0 p0 c0 {4,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-See https://doi.org/10.1002/cphc.202200373 for a discussion of the NNOOH radical.
-""",
-)
-
 entry(
     label = "Carbene_D_triplet",
     group =
@@ -189,7 +154,6 @@
 """,
 )
 
-
 entry(
     label = "LiCONSFCl",
     group =
@@ -242,20 +206,6 @@
 """,
 )
 
-entry(
-    label = "N-N(S)",
-    species =
-"""
-1 N u0 p2 c0 {2,S}
-2 N u0 p2 c0 {1,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-This structure is not a stationary point, and should quickly become N#N
-""",
-)
-
 entry(
     label = "[N][N]",
     species =
@@ -271,228 +221,6 @@
 """,
 )
 
-entry(
-    label = "SOO2",
-    species =
-"""
-multiplicity 3
-1 S u0 p2 c0 {2,S} {3,S}
-2 O u0 p2 c0 {1,S} {4,S}
-3 O u1 p2 c0 {1,S}
-4 O u1 p2 c0 {2,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-The SO--O2 complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable SO--OO bond length),
-yet it is predicted by RMG, e.g, by R_Recombination of [S][O] and [O][O].
-
-Another resonance structure of it which is forbidden as well via this entry is:
-multiplicity 3
-1 S u1 p1 c0 {2,S} {3,D}
-2 O u0 p2 c0 {1,S} {4,S}
-3 O u0 p2 c0 {1,D}
-4 O u1 p2 c0 {2,S}
-""",
-)
-
-entry(
-    label = "SO2O2",
-    species =
-"""
-multiplicity 3
-1 S u0 p1 c0 {2,S} {3,S} {4,D}
-2 O u0 p2 c0 {1,S} {5,S}
-3 O u1 p2 c0 {1,S}
-4 O u0 p2 c0 {1,D}
-5 O u1 p2 c0 {2,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-The SO2--O2 complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable O2S--OO bond length),
-yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of O=S=O and [O][O].
-Also, it is described as a TS in doi: 10.1021/jp067499p (Fig. 1 structure 5, Fig. 2)
-
-Another resonance structure of it which is forbidden as well via this entry is:
-multiplicity 3
-1 S u1 p0 c0 {2,S} {3,D} {4,D}
-2 O u0 p2 c0 {1,S} {5,S}
-3 O u0 p2 c0 {1,D}
-4 O u0 p2 c0 {1,D}
-5 O u1 p2 c0 {2,S}
-""",
-)
-
-entry(
-    label = "S2O2",
-    species =
-"""
-multiplicity 3
-1 O u0 p2 c0 {2,S} {3,S}
-2 S u0 p2 c0 {1,S} {4,S}
-3 O u1 p2 c0 {1,S}
-4 S u1 p2 c0 {2,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-The S2--O2 complex isn't a sable species (has an imaginary frequency),
-yet it is predicted by RMG, e.g, by R_Recombination of [S][S] and [O][O].
-
-Another resonance structure of it which is forbidden as well via this entry is:
-multiplicity 3
-1 O u0 p2 c0 {2,S} {3,S}
-2 S u1 p1 c0 {1,S} {4,D}
-3 O u1 p2 c0 {1,S}
-4 S u0 p2 c0 {2,D}
-""",
-)
-
-entry(
-    label = "N2SH",
-    species =
-"""
-multiplicity 2
-1 N u0 p0 c+1 {2,D} {3,D}
-2 S u1 p1 c0 {1,D} {4,S}
-3 N u0 p2 c-1 {1,D}
-4 H u0 p0 c0 {2,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-The N2--SH complex isn't a sable species (i.e., its geometry cannot be optimized with a reasonable NN--SH bond length),
-yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [SH] to N#N.
-
-Other resonance structures of it which are forbidden as well via this entry are:
-multiplicity 2
-1 N u0 p1 c0 {2,S} {3,D}
-2 S u0 p2 c0 {1,S} {4,S}
-3 N u1 p1 c0 {1,D}
-4 H u0 p0 c0 {2,S}
-
-multiplicity 2
-1 N u1 p0 c+1 {2,S} {3,D}
-2 S u0 p2 c0 {1,S} {4,S}
-3 N u0 p2 c-1 {1,D}
-4 H u0 p0 c0 {2,S}
-""",
-)
-
-entry(
-    label = "N2SO",
-    group =
-"""
-1 O u0 {2,[S,D]}
-2 S u0 {1,[S,D]} {3,[S,D]}
-3 N u0 {2,[S,D]} {4,[S,D]}
-4 N u0 {3,[S,D]}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-The N2--SO complex isn't sable (i.e., NNSO's geometry cannot be optimized with a reasonable NN--SO bond length),
-yet it is predicted by RMG, e.g, by R_Addition_Multiple_Bond of [S][O] to N#N.
-N2SO2 is forbidden as well in this group for the same reason.
-""",
-)
-
-entry(
-    label = "SO3(T)",
-    species =
-"""
-multiplicity 3
-1 O u0 p2 c0 {2,D}
-2 S u1 p0 c0 {1,D} {3,D} {4,S}
-3 O u0 p2 c0 {2,D}
-4 O u1 p2 c0 {2,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-The geometry of SO3(T) could not be stabilized at either B3LYP/6-311G(2d,d,p) nor M06-2x
-without getting negative frequency/ies.
-""",
-)
-
-entry(
-    label = "cN3HNH2",
-    species =
-"""
-multiplicity 2
-1 N u0 p1 c0 {2,S} {3,S} {4,S}
-2 N u0 p1 c0 {1,S} {4,S} {5,S}
-3 N u0 p1 c0 {1,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"""
-Geometry could not converge at CBS-QB3
-""",
-)
-
-entry(
-    label = "cN3HN",
-    group =
-"""
-1 N u0     p1 c0 {2,S} {3,S} {5,S}
-2 N u[0,1] p1 c0 {1,S} {3,S}
-3 N u0     p0 c+1 {1,S} {2,S} {4,D}
-4 N u0     p2 c-1 {3,D}
-5 R ux     px cx {1,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-Geometry of the following species in this group could not converge at CBS-QB3
-[N-]=[N+]1[N]N1
-[N-]=[N+]1NN1
-""",
-)
-
-entry(
-    label = "NH3NNH",
-    species =
-"""
-multiplicity 2
-1 N u0 p0 c+1 {2,S} {4,S} {5,S} {6,S}
-2 N u0 p2 c-1 {1,S} {3,S}
-3 N u1 p1 c0 {2,S} {7,S}
-4 H u0 p0 c0 {1,S}
-5 H u0 p0 c0 {1,S}
-6 H u0 p0 c0 {1,S}
-7 H u0 p0 c0 {3,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-Geometry could not converge at wB97x-D3/6-311++G(3df,3pd) (alongd ref - xq1488)
-""",
-)
-
-entry(
-    label = "NNHNH",
-    species =
-"""
-multiplicity 2
-1 N u0 p0 c+1 {2,S} {3,D} {5,S}
-2 N u0 p1 c0 {1,S} {4,D}
-3 N u0 p2 c-1 {1,D}
-4 N u1 p1 c0 {2,D}
-5 H u0 p0 c0 {1,S}
-""",
-    shortDesc = u"""""",
-    longDesc =
-u"""
-Geometry could not converge at wB97x-D3/6-311++G(3df,3pd) (alongd ref - xq1492)
-""",
-)
-
 entry(
     label = "C2_triplebond",
     species =