PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
Ni(II)(CN)4r
3514 Ni(II)(CN)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=-2 SYMMETRY SHIFT=80 PM7
Ni(II)(CN)4
<Ni-C> <C-O> GR=PW91D GWT=0.25
Ni 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.88600000 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.88600000 +0 90.0000000 +0 0.0000000 +0 1 2 0
C 1.88600000 +0 180.0000000 +0 0.0000000 +0 1 2 3
C 1.88600000 +0 90.0000000 +0 180.0000000 +0 1 2 3
N 1.18860000 +1 180.0000000 +0 0.0000000 +0 2 1 3
N 1.18860000 +0 180.0000000 +0 0.0000000 +0 3 1 2
N 1.18860000 +0 180.0000000 +0 0.0000000 +0 4 1 3
N 1.18860000 +0 180.0000000 +0 0.0000000 +0 5 1 2