Accuracy

bi2br6r   8254 Bi2Br6 (Geo)

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    #  Species Formula
  8244 Bi2F6 (Geo)F6Bi2
  8245 Bi2Cl4Cl4Bi2
  8246 Bi2Cl4 (Geo)Cl4Bi2
  8247 Bi2Cl6Cl6Bi2
  8248 Bi2Cl6 (Geo)Cl6Bi2
  8249 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2
  8250 Bi(III)Cl5(2-) (KAMWOK)Cl8Bi2
  8251 Bi2Br4Br4Bi2
  8252 Bi2Br4 (Geo)Br4Bi2
  8253 Bi2Br6Br6Bi2
  8254 Bi2Br6 (Geo) Br6Bi2
  8255 Bi2I4I4Bi2
  8256 Bi2I4 (Geo)I4Bi2
  8257 Bi2I6I6Bi2
  8258 Bi2I6 (Geo)I6Bi2
     1 Hydrogen, cationH
     2 Hydrogen, atomH
     3 Hydrogen (Geo)H2
     4 HydrogenH2
     5 Helium, atomHe
     6 Lithium, cationLi


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
Bi2Br6
 <Bi-Bi> <Bi-Br><> <><><> <Bi-Br> GR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     4.30904700 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     3.12405200 +1   38.1611680 +1    0.0000000 +0     2     1     0
 Br     3.62519376 +1   37.8276689 +1 -117.5960676 +1     1     2     3
 Br     2.86152400 +1  125.4047409 +1   70.4781956 +1     1     2     4
 Br     2.60556773 +1  115.4675318 +1  114.7430674 +1     1     2     5
 Br     2.64110139 +1  129.5765179 +1 -178.1720671 +1     2     1     3
 Br     2.66950636 +1   51.9601007 +1   55.5572835 +1     2     1     7