Accuracy

FeC6I (ALCOFE10)   5922 FeC6I (ALCOFE10)

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    #  Species Formula
  5912 Mn(CO)3N2I (YOMHEN) (Geo)C13H8N2O3MnI
  5913 Mn(CO)3N2I (YOMHEN)C13H8N2O3MnI
  5914 Mn(CO)5I (VUCFAA) (Geo)C5O5MnI
  5915 Mn(CO)5IC5O5MnI
  5916 Manganese IS (Geo)HSMnI
  5917 Manganese I F PH2 SH (Geo)H3FPSMnI
  5918 Iron(I) iodide (Geo)FeI
  5919 Iron(I) iodideFeI
  5920 Fe(CO)3(C3H6)IC6H5O3FeI
  5921 FeC6I (ALCOFE10) (Geo)C6H5O3FeI
  5922 FeC6I (ALCOFE10) C6H5O3FeI
  5923 Cobalt(I) iodideCoI
  5924 Cobalt(I) iodide (Geo)CoI
  5925 Cobalt(III) oxide iodideOCoI
  5926 Cobalt(III) oxide iodide (Geo)OCoI
  5927 Co(III)IS2Cp (GECVEP) (Geo)C10H15NS2CoI
  5928 Co(III)IS2Cp (GECVEP)C10H15NS2CoI
  5929 Methylcobalt chloride iodide (Geo)CH3ClCoI
  5930 Nickel(I) iodideNiI
  5931 Nickel(I) iodide (Geo)NiI
  5932 Methyl nickel(II) iodideCH3NiI


ΔHf: -97.1 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.
  
 PULAY PM7
FeC6I (ALCOFE10)
 H=-97.1 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.63172101 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.78462887 +1  105.5030866 +1    0.0000000 +0     1     2     0
  O     1.14988025 +1  135.2480847 +1 -179.6803866 +1     3     2     1
  C     2.75940763 +1  146.8750263 +1 -109.7629420 +1     1     2     3
  C     2.18050654 +1   86.6937395 +1    0.0843374 +1     1     2     5
  O     2.98389834 +1   89.5489702 +1 -163.0787643 +1     1     2     6
  O     2.90031395 +1  156.0651815 +1   36.8261833 +1     1     2     7
  C     1.14144249 +1   40.8405384 +1    0.1593674 +1     7     2     1
  C     1.19777749 +1   30.8212573 +1  145.0449426 +1     8     1     2
  C     1.51216050 +1   55.5847996 +1   34.2714166 +1     5     1     2
  H     1.10290790 +1  132.8189072 +1   92.5978731 +1     5     1    11
  H     1.09969881 +1  101.7967214 +1  -89.8628163 +1     6     1     2
  H     1.09446918 +1  118.1462154 +1  119.9561719 +1     6     1    13
  H     1.10490039 +1  121.9751257 +1  168.6747604 +1     5     1    12
  H     1.09650682 +1  116.2634618 +1  122.3457278 +1    11     5     1