PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi2cl4r
8247 Bi2Cl4 (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
Bi2Cl4
<Bi-Bi> <Bi-Cl> GR=PW91D GWT=0.5
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Bi 3.09417100 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.73420600 +1 88.1404244 +1 0.0000000 +0 2 1 0
Cl 2.36368887 +1 94.8262494 +1 -94.3492967 +1 2 1 3
Cl 2.37664817 +1 95.3580533 +1 173.2175147 +1 1 2 3
Cl 2.37584545 +1 94.2259342 +1 96.2290397 +1 1 2 5