Accuracy

Fe(III)(CN)6(3-)   3326 Fe(III)(CN)6(3-)

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    #  Species Formula
  3316 FeH (Geo)HFe
  3317 Fe-CH3CH3Fe
  3318 Fe(III)Cp2(+) (FERRIC) (Geo)C10H10Fe
  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


ΔHf: 289.0 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=-3 OPEN(5,3) PULAY SYMMETRY PM7
Fe(III)(CN)6(3-)
 H=289.0 HR=PW91D
 
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.91381457 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.91381457 +0   90.0000000 +0    0.0000000 +0     1     2     0
  C     1.91381457 +0   90.0000000 +0  180.0000000 +0     1     2     3
  C     1.91381457 +0  180.0000000 +0    0.0000000 +0     1     2     3
  C     1.91381457 +0   90.0000000 +0   90.0000000 +0     1     2     3
  C     1.91381457 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  N     1.16935868 +1  180.0000000 +0    0.0000000 +0     2     1     3
  N     1.16935868 +0  180.0000000 +0    0.0000000 +0     4     1     2
  N     1.16935868 +0  180.0000000 +0    0.0000000 +0     5     1     3
  N     1.16935868 +0  180.0000000 +0    0.0000000 +0     6     1     3
  N     1.16935868 +0  180.0000000 +0    0.0000000 +0     7     1     3
  N     1.16935868 +0  180.0000000 +0    0.0000000 +0     3     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13