PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi2cl6r
8249 Bi2Cl6 (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
Bi2Cl6
<Bi-Bi> <Bi-Cl><> <><><> <Bi-Cl> GR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Bi 4.67851700 +1 0.0000000 +0 0.0000000 +0 1 0 0
Cl 2.79516400 +1 29.5080699 +1 0.0000000 +0 2 1 0
Cl 2.38887649 +1 49.2065228 +1 176.5928219 +1 1 2 3
Cl 2.69062300 +1 121.7652024 +1 59.8094055 +1 1 2 4
Cl 2.35180689 +1 117.2476773 +1 -130.9430236 +1 1 2 5
Cl 2.32048603 +1 108.8922067 +1 54.4521837 +1 2 1 3
Cl 2.32088642 +1 110.8004050 +1 -105.6951389 +1 2 1 7