PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
pi3r
6142 Phosphorus 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.
PM7
Phosphorus triiodide
<P-I> <> <I-P-I> GR=PW91D
P 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.52130400 +1 0.0000000 +0 0.0000000 +0 1 0 0
I 2.51883617 +1 103.7812210 +1 0.0000000 +0 1 2 0
I 2.51729049 +1 103.3971650 +1 107.5491467 +1 1 2 3