PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

(Fe(II)(CN)6)(4-)r   3331 [Fe(II)(CN)6](4-) (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  3321 Fe(C5H5)2 D5dC10H10Fe
  3322 Fe(C5H5)2 D5d (Geo)C10H10Fe
  3323 Toluene-(2,2'-bipyridine)-iron(0) (Geo)C17H16N2Fe
  3324 Fe(II)(NH3)6H18N6Fe
  3325 Fe(II)(NH3)6 (Geo)H18N6Fe
  3326 Fe(III)(CN)6(3-) (JIHPAR) (Geo)C6N6Fe
  3327 Fe(III)(CN)6(3-)C6N6Fe
  3328 [Fe(II)(CN)6](4-) 1T1(g)C6N6Fe
  3329 [Fe(II)(CN)6](4-) 1T2(g)C6N6Fe
  3330 [Fe(II)(CN)6](4-)C6N6Fe
  3331 [Fe(II)(CN)6](4-) (Geo) C6N6Fe
  3332 Fe(II)(en)3C6H24N6Fe
  3333 Fe(II)(en)3 (Geo)C6H24N6Fe
  3334 cis-Dicyanotetra(methylisocyanide) iron(ii) (CNMCFE) (Geo)C10H12N6Fe
  3335 Ferrous tris(ortho phenantholine)C36H24N6Fe
  3336 Ferrous tris(ortho phenantholine) (Geo)C36H24N6Fe
  3337 FeO(+)OFe
  3338 FeOOFe
  3339 FeO (Geo)OFe
  3340 FeOHHOFe
  3341 FeOH (Geo)HOFe


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 SYMMETRY SHIFT=80 PULAY PM7
[Fe(II)(CN)6](4-)
 <Fe-C> <C-N> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.98500000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.98500000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  C     1.98500000 +0   90.0000000 +0  180.0000000 +0     1     2     3
  C     1.98500000 +0  180.0000000 +0    0.0000000 +0     1     2     3
  C     1.98500000 +0   90.0000000 +0   90.0000000 +0     1     2     3
  C     1.98500000 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  N     1.20200000 +1  180.0000000 +0    0.0000000 +0     2     1     3
  N     1.20200000 +0  180.0000000 +0    0.0000000 +0     4     1     5
  N     1.20200000 +0  180.0000000 +0    0.0000000 +0     5     1     3
  N     1.20200000 +0  180.0000000 +0    0.0000000 +0     6     1     3
  N     1.20200000 +0  180.0000000 +0    0.0000000 +0     7     1     3
  N     1.20200000 +0  180.0000000 +0    0.0000000 +0     3     1     5