Accuracy

Co(III)N4BrO (BUKPIG)   4224 Co(III)N4BrO (BUKPIG)

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    #  Species Formula
  4214 FeC6Br (ALCFEA) (Geo)C6H5O3FeBr
  4215 FeC6Br (ALCFEA)C6H5O3FeBr
  4216 Fe(II)(H2O)5.BrH10O5FeBr
  4217 Fe(II)(H2O)5.Br (Geo)H10O5FeBr
  4218 Diaqua-bromo-(oxydiacetato-O,O',O )-iron(III) (Geo)C4H8O7FeBr
  4219 Cobalt(I) bromideCoBr
  4220 Cobalt(I) bromide (Geo)CoBr
  4221 Cobalt(III) oxide bromideOCoBr
  4222 Cobalt(III) oxide bromide (Geo)OCoBr
  4223 Co(III)N4BrO (BUKPIG) (Geo)C4H8N4O5CoBr
  4224 Co(III)N4BrO (BUKPIG) C4H8N4O5CoBr
  4225 Methyl cobalt oxide fluoride bromide (Geo)CH3OFCoBr
  4226 Cobalt PH2 NH2 S Br (Geo)H4NPSCoBr
  4227 Nickel(I) bromide (Geo)NiBr
  4228 Nickel(I) bromideNiBr
  4229 Methyl nickel(II) bromideCH3NiBr
  4230 Methyl nickel(II) bromide (Geo)CH3NiBr
  4231 Nickel SH Br (Geo)HSNiBr
  4232 Nickel PH2 NH2 SH Br (Geo)H5NPSNiBr
  4233 Ni(II)S3N2Br(+) (BRUCUB) (Geo)C8H20N2S3NiBr
  4234 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