PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
nb(ch3)2ir
5972 Dimethyl niobium 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.
SHIFT=80 PM7
Dimethyl niobium iodide
<Nb-C> <><> <Nb-I> <C-Nb-I> GR=PW91D
Nb 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
C 2.12740800 +1 0.0000000 +0 0.0000000 +0 1 0 0
C 2.05040095 +1 103.9704587 +1 0.0000000 +0 1 2 0
I 2.68558100 +1 119.0557750 +1 121.7619300 +1 1 2 3
H 1.11737698 +1 111.4373090 +1 -129.1502753 +1 2 1 3
H 1.11378721 +1 112.1427516 +1 118.7292786 +1 2 1 5
H 1.11574957 +1 111.7481365 +1 120.8815355 +1 2 1 6
H 1.12943168 +1 111.8245182 +1 129.1984097 +1 3 1 2
H 1.12721350 +1 113.1631555 +1 120.1017664 +1 3 1 8
H 1.12428119 +1 113.7975717 +1 121.3138894 +1 3 1 9