PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
vi3r
6149 Vanadium(III) triiodide (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(III) triiodide
<V-I> GR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.51746200 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.29398472 +1 120.0080864 +1 0.0000000 +0 1 2 0
I 2.29396877 +1 119.9731076 +1 179.9991797 +1 1 2 3