Accuracy

FeC6Br (ALCFEA)   4215 FeC6Br (ALCFEA)

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    #  Species Formula
  4205 Vanadium(V) bromide dioxide (Geo)O2VBr
  4206 V(IV)O5N (AVIDUE) (Geo)C9H10NO6VBr
  4207 Chromium(I) bromideCrBr
  4208 Chromium(I) bromide (Geo)CrBr
  4209 Manganese(I) bromideMnBr
  4210 Manganese(I) bromide (Geo)MnBr
  4211 Mn(CO)5BrC5O5MnBr
  4212 Iron(I) bromide (Geo)FeBr
  4213 Iron(I) bromideFeBr
  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


ΔHf: -110.8 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 PM7
FeC6Br (ALCFEA)
 H=-110.8 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.44698611 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11666581 +1   88.1466636 +1    0.0000000 +0     1     2     0
  C     1.80686255 +1   85.6913060 +1  -98.4074592 +1     1     2     3
  C     1.77783583 +1  175.3460193 +1  -47.4013663 +1     1     2     4
  H     1.09703322 +1  108.1470209 +1   -3.5896184 +1     3     1     2
  H     1.08599581 +1  122.1131190 +1 -124.8244420 +1     3     1     6
  C     2.11571017 +1   88.0035745 +1   71.6770551 +1     1     2     6
  C     1.80723749 +1   85.5789868 +1   98.3912915 +1     1     2     8
  H     1.09706964 +1  108.5633568 +1    3.2260920 +1     8     1     2
  H     1.08609498 +1  121.8273340 +1  125.0312528 +1     8     1    10
  O     1.14630622 +1  124.7910026 +1  179.8237441 +1     9     2     1
  C     1.42051589 +1   74.6028168 +1  115.9506472 +1     8     1    11
  O     1.14661708 +1  124.8392446 +1  179.9989996 +1     4     2     1
  O     1.15253063 +1  178.3022344 +1  -47.3508600 +1     5     1     4
  H     1.09847054 +1  120.4223822 +1 -119.1037752 +1    13     8     1