PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
scoir
5899 Scandium(III) oxide iodide (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.
PM7
Scandium(III) oxide iodide
<Sc=O> <Sc-I> <O=Sc-I> GR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
O 1.68921600 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.73398600 +1 125.8614980 +1 0.0000000 +0 1 2 0