PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi2f4r
8243 Bi2F4 (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
Bi2F4
<Bi-Bi> <Bi-F> GR=PW91D GWT=0.5
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Bi 3.02452000 +1 0.0000000 +0 0.0000000 +0 1 0 0
F 2.42729200 +1 38.9676561 +1 0.0000000 +0 2 1 0
F 1.76984886 +1 133.4919851 +1 -74.6100518 +1 2 1 3
F 1.71415163 +1 130.6506325 +1 168.9220336 +1 1 2 3
F 2.08490512 +1 43.0058861 +1 91.0374386 +1 1 2 5