Accuracy

bi(iii)br6(3-) (dejluz)   8229 Bi(III)Br6(3-) (DEJLUZ)

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

    

    #  Species Formula
  8219 Bi(III)Cl6(3-) (ACAYAF) (Geo)Cl6Bi
  8220 Bi(III)Cl6(3-) (ACAYAF)Cl6Bi
  8221 Bismuth selenideSeBi
  8222 Bi(III)CN2Br2 (BIMHUA) (Geo)C16H15N2Br2Bi
  8223 Bi(III)CN2Br2 (BIMHUA)C16H15N2Br2Bi
  8224 Bismuth tribromide (Geo)Br3Bi
  8225 Bismuth tribromideBr3Bi
  8226 Bi(III)S4Br3 (KIGDIN) (Geo)C8H20S4Br3Bi
  8227 Bi(III)S4Br3 (KIGDIN)C8H20S4Br3Bi
  8228 Bi(III)Br6(3-) (DEJLUZ) (Geo)Br6Bi
  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


ΔHf: -95.1 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)Br6(3-) (DEJLUZ)
 H=-95.1 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Br     2.88048625 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.88039212 +1   89.7390839 +1    0.0000000 +0     1     2     0
 Br     2.88210781 +1   90.2319170 +1 -179.9744828 +1     1     2     3
 Br     2.87965996 +1   89.8810927 +1  -89.8223008 +1     1     2     4
 Br     2.88288823 +1   90.0783912 +1  179.8590212 +1     1     2     5
 Br     2.88201688 +1  179.5496776 +1  112.3064357 +1     1     2     6