Accuracy

(Fe(II)(CN)6)(4-)   3329 [Fe(II)(CN)6](4-)

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    #  Species Formula
  3319 Fe(III)Cp2(+) (FERRIC)C10H10Fe
  3320 Fe(C5H5)2 D5dC10H10Fe
  3321 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3322 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3323 Fe(II)(NH3)6H18N6Fe
  3324 Fe(II)(NH3)6 (Geo)H18N6Fe
  3325 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3326 Fe(III)(CN)6(3-)C6N6Fe
  3327 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe
  3329 [Fe(II)(CN)6](4-) C6N6Fe
  3330 [Fe(II)(CN)6](4-) (Geo)C6N6Fe
  3331 Fe(II)(en)3C6H24N6Fe
  3332 Fe(II)(en)3 (Geo)C6H24N6Fe
  3333 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3334 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3335 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3336 FeO(+)OFe
  3337 FeOOFe
  3338 FeO (Geo)OFe
  3339 FeOHHOFe


ΔHf: 484.5 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.
  
 CHARGE=-4 PM7
[Fe(II)(CN)6](4-)
 H=484.5 HR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.90815479 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.18301025 +1  179.9890251 +1    0.0000000 +0     2     1     0
  C     1.90817900 +1  179.9419164 +1   13.4071491 +1     1     2     3
  N     1.18301526 +1  179.9965778 +1  173.8926188 +1     4     1     2
  C     1.90815816 +1   90.0167625 +1 -123.1650570 +1     1     2     5
  N     1.18298726 +1  135.0147612 +1  179.9535861 +1     6     2     1
  C     1.90817729 +1   89.9864544 +1 -179.9722409 +1     1     2     6
  N     1.18301167 +1  134.9973464 +1 -179.9489465 +1     8     2     1
  C     1.90813991 +1   90.0215271 +1   89.9910450 +1     1     2     8
  N     1.18300192 +1  135.0109665 +1 -179.9727810 +1    10     2     1
  C     1.90820925 +1   89.9807331 +1  179.9798801 +1     1     2    10
  N     1.18303607 +1  134.9974750 +1  179.9579368 +1    12     2     1