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

Co(III)N4BrO (BUKPIG)   4226 Co(III)N4BrO (BUKPIG)

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    #  Species Formula
  4216 FeC6Br (ALCFEA) (Geo)C6H5O3FeBr
  4217 FeC6Br (ALCFEA)C6H5O3FeBr
  4218 Fe(II)(H2O)5.BrH10O5FeBr
  4219 Fe(II)(H2O)5.Br (Geo)H10O5FeBr
  4220 Diaqua-bromo-(oxydiacetato-O,O',O )-iron(III) (Geo)C4H8O7FeBr
  4221 Cobalt(I) bromideCoBr
  4222 Cobalt(I) bromide (Geo)CoBr
  4223 Cobalt(III) oxide bromideOCoBr
  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


ΔHf: -99.6 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 UHF PULAY PM7
Co(III)N4BrO (BUKPIG)
 H=-99.6 HR=PW91D
 Br     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Co     2.27854677 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.06551893 +1  180.0000000 +0    0.0000000 +0     2     1     0
  N     1.95336022 +1   90.1637818 +1   -9.5604312 +1     2     1     3
  N     1.94546676 +1   90.6215587 +1  -79.5326431 +1     2     1     4
  O     1.25244190 +1  121.3889402 +1   94.0870871 +1     4     2     1
  O     1.36332089 +1  123.7447671 +1  -88.0342122 +1     5     2     1
  C     1.34781992 +1  116.1264549 +1 -179.3050180 +1     4     2     6
  C     1.32444926 +1  117.6301055 +1  169.6738234 +1     5     2     7
  N     1.94283102 +1   93.0285644 +1 -100.2965201 +1     2     1     5
  N     1.93876113 +1   89.4604109 +1  -79.7804603 +1     2     1    10
  O     1.26015868 +1  120.6952927 +1   96.9980253 +1    10     2     1
  C     1.34015033 +1  116.4501564 +1  177.8380040 +1    10     2    12
  O     1.36198360 +1  123.8465935 +1  -85.2879263 +1    11     2     1
  C     1.32013097 +1  117.7099467 +1  172.8654114 +1    11     2    14
  H     1.08119762 +1  124.4134156 +1  175.9252525 +1     8     4     2
  H     1.09019522 +1  125.2059066 +1 -170.5419923 +1     9     5     2
  H     1.08126363 +1  124.9055135 +1  178.5217393 +1    13    10     2
  H     1.08933823 +1  125.5098220 +1 -174.0052714 +1    15    11     2
  H     0.98778422 +1  102.2561458 +1 -127.5697696 +1     3     2     4
  H     0.98300884 +1  104.6640528 +1  109.2583197 +1     3     2    20
  H     1.06400069 +1  102.6678388 +1   -2.8435946 +1     7     5     2
  H     1.05310109 +1  102.9317869 +1   -4.3868651 +1    14    11     2