PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

bismuth tribromide   8226 Bismuth tribromide

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    #  Species Formula
  8216 BiCl4(-)Cl4Bi
  8217 BiCl4(-) (Geo)Cl4Bi
  8218 BiCl6(-)Cl6Bi
  8219 BiCl6(-) (Geo)Cl6Bi
  8220 Bi(III)Cl6(3-) (ACAYAF) (Geo)Cl6Bi
  8221 Bi(III)Cl6(3-) (ACAYAF)Cl6Bi
  8222 Bismuth selenideSeBi
  8223 Bi(III)CN2Br2 (BIMHUA) (Geo)C16H15N2Br2Bi
  8224 Bi(III)CN2Br2 (BIMHUA)C16H15N2Br2Bi
  8225 Bismuth tribromide (Geo)Br3Bi
  8226 Bismuth tribromide Br3Bi
  8227 Bi(III)S4Br3 (KIGDIN) (Geo)C8H20S4Br3Bi
  8228 Bi(III)S4Br3 (KIGDIN)C8H20S4Br3Bi
  8229 Bi(III)Br6(3-) (DEJLUZ) (Geo)Br6Bi
  8230 Bi(III)Br6(3-) (DEJLUZ)Br6Bi
  8231 Bi(III)Cl2I2(-) (JAJFEG) (Geo)Cl2I2Bi
  8232 Bi(III)Cl2I2(-) (JAJFEG)Cl2I2Bi
  8233 Bismuth triiodide (Geo)I3Bi
  8234 Bismuth triiodideI3Bi
  8235 Bi(III)N3I3 (BIMCUV) (Geo)C15H15N3I3Bi
  8236 Bi(III)N3I3 (BIMCUV)C15H15N3I3Bi


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