Accuracy
(Fe(II)(CN)6)(4-)r
3330 [Fe(II)(CN)6](4-) (Geo)
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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
2 1 3 4 5 6 7
8 1 9 10 11 12 13