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

bii3r   8233 Bismuth triiodide (Geo)

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    #  Species Formula
  8223 Bi(III)CN2Br2 (BIMHUA) (Geo)C16H15N2Br2Bi
  8224 Bi(III)CN2Br2 (BIMHUA)C16H15N2Br2Bi
  8225 Bismuth tribromide (Geo)Br3Bi
  8226 Bismuth tribromideBr3Bi
  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
  8237 Bi(III)I4(-) (PICIBI) (Geo)I4Bi
  8238 Bi(III)I4(-) (PICIBI)I4Bi
  8239 Bi(III)I6(3-) (KOQCAU) (Geo)I6Bi
  8240 Bi(III)I6(3-) (KOQCAU)I6Bi
  8241 Bismuth, dimerBi2
  8242 Bi2F4F4Bi2
  8243 Bi2F4 (Geo)F4Bi2


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 triiodide
 <Bi-I> <> <I-Bi-I> GR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.02855500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.83528591 +1  102.2970260 +1    0.0000000 +0     1     2     0
  I     2.83815825 +1   92.8411724 +1   95.4786347 +1     1     2     3