PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi2br4r
8253 Bi2Br4 (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
Bi2Br4
<Bi-Bi> <Bi-Br> GR=PW91D GWT=0.5
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Bi 3.07684800 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.88526100 +1 86.8449512 +1 0.0000000 +0 2 1 0
Br 2.62859241 +1 92.3899382 +1 -92.9911305 +1 2 1 3
Br 2.64686647 +1 92.8175924 +1 173.0711445 +1 1 2 3
Br 2.64480215 +1 91.8092010 +1 94.0468398 +1 1 2 5