(Fe(II)(CN)6)(4-)r

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

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

#	Species	Formula
3321	Fe(C5H5)2 D5d	C10H10Fe
3322	Fe(C5H5)2 D5d (Geo)	C10H10Fe
3323	Toluene-(2,2'-bipyridine)-iron(0) (Geo)	C17H16N2Fe
3324	Fe(II)(NH3)6	H18N6Fe
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)3	C6H24N6Fe
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	FeO	OFe
3339	FeO (Geo)	OFe
3340	FeOH	HOFe
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