Accuracy

bi2br4r   8252 Bi2Br4 (Geo)

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    #  Species Formula
  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
  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


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
Bi2Br4
 <Bi-Bi> <Bi-Br> GR=PW91D GWT=0.5
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.07684800 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.88526100 +1   86.8449512 +1    0.0000000 +0     2     1     0
 Br     2.62859241 +1   92.3899382 +1  -92.9911305 +1     2     1     3
 Br     2.64686647 +1   92.8175924 +1  173.0711445 +1     1     2     3
 Br     2.64480215 +1   91.8092010 +1   94.0468398 +1     1     2     5