PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

ni_pnsbrr   4234 Nickel PH2 NH2 SH Br (Geo)

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    #  Species Formula
  4224 Cobalt(III) oxide bromide (Geo)OCoBr
  4225 Co(III)N4BrO (BUKPIG) (Geo)C4H8N4O5CoBr
  4226 Co(III)N4BrO (BUKPIG)C4H8N4O5CoBr
  4227 Methyl cobalt oxide fluoride bromide (Geo)CH3OFCoBr
  4228 Cobalt PH2 NH2 S Br (Geo)H4NPSCoBr
  4229 Nickel(I) bromide (Geo)NiBr
  4230 Nickel(I) bromideNiBr
  4231 Methyl nickel(II) bromideCH3NiBr
  4232 Methyl nickel(II) bromide (Geo)CH3NiBr
  4233 Nickel SH Br (Geo)HSNiBr
  4234 Nickel PH2 NH2 SH Br (Geo) H5NPSNiBr
  4235 Ni(II)S3N2Br(+) (BRUCUB) (Geo)C8H20N2S3NiBr
  4236 Ni(II)S3N2Br(+) (BRUCUB)C8H20N2S3NiBr
  4237 Copper(I) bromideCuBr
  4238 Copper(I) bromide (Geo)CuBr
  4239 Copper(III) oxide bromideOCuBr
  4240 Copper(III) oxide bromide (Geo)OCuBr
  4241 Cu(II)S3N2Br(+) (BRUCUA) (Geo)C8H20N2S3CuBr
  4242 Cu(II)S3N2Br(+) (BRUCUA)C8H20N2S3CuBr
  4243 Zn(II)N4Br(+) (DAEAZN) (Geo)C12H30N4ZnBr
  4244 Zn(II)N4Br(+) (DAEAZN)C12H30N4ZnBr


REF: DGAUSS using the Lee-Parr-Yang correlation functional, in CAChe 5.0, Fujitsu Ltd, 2001.
  
 SHIFT=20 PM7
Nickel PH2 NH2 SH Br
 <Ni-P> <Ni-Br><> <Ni-S><><> <Ni-N> GR=B88_LYP
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     2.30200000 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.33100000 +1  135.6942886 +1    0.0000000 +0     1     2     0
  S     2.19600000 +1   62.1832485 +1  112.9174467 +1     1     2     3
  N     1.82900000 +1  141.4697228 +1 -100.9884225 +1     1     2     3
  H     1.52620331 +1   96.5843474 +1  144.5333873 +1     2     1     3
  H     1.62140680 +1   56.5387045 +1   47.9853235 +1     2     1     3
  H     1.41821171 +1   62.9109070 +1  136.7449809 +1     4     1     2
  H     1.02172091 +1  124.7517580 +1 -146.3481047 +1     5     1     2
  H     1.02200200 +1  123.9873382 +1   43.5343211 +1     5     1     2