PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
bi2br4
8252 Bi2Br4
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ΔHf: -39.4 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.
GNORM=0.01 PM7
Bi2Br4
H=-39.4 HR=PW91D
Bi 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Bi 3.34063418 +1 0.0000000 +0 0.0000000 +0 1 0 0
Br 2.63395360 +1 91.8069956 +1 0.0000000 +0 2 1 0
Br 2.63389403 +1 91.8117027 +1 -94.2113212 +1 2 1 3
Br 2.63385673 +1 91.8196385 +1 179.6646978 +1 1 2 3
Br 2.63391700 +1 91.8146634 +1 94.2228300 +1 1 2 5