Accuracy

Bi(III)I6(3-) (KOQCAU)   8239 Bi(III)I6(3-) (KOQCAU)

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  8229 Bi(III)Br6(3-) (DEJLUZ)Br6Bi
  8230 Bi(III)Cl2I2(-) (JAJFEG) (Geo)Cl2I2Bi
  8231 Bi(III)Cl2I2(-) (JAJFEG)Cl2I2Bi
  8232 Bismuth triiodide (Geo)I3Bi
  8233 Bismuth triiodideI3Bi
  8234 Bi(III)N3I3 (BIMCUV) (Geo)C15H15N3I3Bi
  8235 Bi(III)N3I3 (BIMCUV)C15H15N3I3Bi
  8236 Bi(III)I4(-) (PICIBI) (Geo)I4Bi
  8237 Bi(III)I4(-) (PICIBI)I4Bi
  8238 Bi(III)I6(3-) (KOQCAU) (Geo)I6Bi
  8239 Bi(III)I6(3-) (KOQCAU) I6Bi
  8240 Bismuth, dimerBi2
  8241 Bi2F4F4Bi2
  8242 Bi2F4 (Geo)F4Bi2
  8243 Bi2F6F6Bi2
  8244 Bi2F6 (Geo)F6Bi2
  8245 Bi2Cl4Cl4Bi2
  8246 Bi2Cl4 (Geo)Cl4Bi2
  8247 Bi2Cl6Cl6Bi2
  8248 Bi2Cl6 (Geo)Cl6Bi2
  8249 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2


ΔHf: -44.1 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.
  
 CHARGE=-3 PM7
Bi(III)I6(3-) (KOQCAU)
 H=-44.1 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     3.13198009 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.12942673 +1   89.8311631 +1    0.0000000 +0     1     2     0
  I     3.13203118 +1   90.1529862 +1   89.9984531 +1     1     2     3
  I     3.12997870 +1   89.9755435 +1  179.7551604 +1     1     4     2
  I     3.13253819 +1   90.1446510 +1 -179.9931900 +1     1     2     3
  I     3.12990403 +1   89.9709331 +1   90.0208235 +1     1     2     6