PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
v(cn)5r
3020 Vanadium(V) pentacyanide (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.
PULAY PM7
Vanadium(V) pentacyanide
<V-C> GR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 1.96467400 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 1.97938662 +1 76.0726700 +1 0.0000000 +0 1 2 0
C 1.98004094 +1 121.3022735 +1 -63.9129476 +1 1 2 3
C 1.97971692 +1 75.8505446 +1 -63.6154503 +1 1 2 4
C 1.97623047 +1 118.1121787 +1 -115.6939039 +1 1 2 5
N 1.15956329 +1 146.5620578 +1 -179.5285751 +1 6 2 1
N 1.16387638 +1 171.3854548 +1 -176.7344052 +1 4 1 2
N 1.16393255 +1 170.6366636 +1 -113.1432027 +1 2 1 3
N 1.16371879 +1 171.7386950 +1 112.6012496 +1 3 1 2
N 1.16397114 +1 171.7070798 +1 -111.2934623 +1 5 1 2