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

bismuth triiodide   8234 Bismuth triiodide

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    #  Species Formula
  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 triiodide I3Bi
  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
  8244 Bi2F6F6Bi2


ΔHf: 2.5 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: 2.5 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 triiodide
 H=2.5 HR=PW91D D=2.5 DR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.86034941 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.86027076 +1   94.4181215 +1    0.0000000 +0     1     2     0
  I     2.86027962 +1   94.4129135 +1   95.1733244 +1     1     2     3