PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
coi3r
6151 Cobalt 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.
SHIFT=80 UHF PM7
Cobalt triiodide
<Co-I> <><I-Co-I> GR=PW91D
Co 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.42208800 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.48454023 +1 107.6778050 +1 0.0000000 +0 1 2 0
I 2.48792796 +1 104.6623661 +1 -179.9742923 +1 1 2 3