PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bismuth tribromide
8226 Bismuth tribromide
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ΔHf: -23.5 kcal/mol, 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.
Dipole: 3.6 Debye, 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
Bismuth tribromide
H=-23.5 HR=PW91D D=3.6 DR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Br 2.62986408 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.63057829 +1 94.5309592 +1 0.0000000 +0 1 2 0
Br 2.63055845 +1 94.5254012 +1 94.0966132 +1 1 2 3