Accuracy

bi2br4   8251 Bi2Br4

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    #  Species Formula
  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
  8250 Bi(III)Cl5(2-) (KAMWOK)Cl8Bi2
  8251 Bi2Br4 Br4Bi2
  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


ΔHf: -39.4 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.
  
 GNORM=0.01 PM7
Bi2Br4
 H=-39.4 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.34063418 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     2.63395360 +1   91.8069956 +1    0.0000000 +0     2     1     0
 Br     2.63389403 +1   91.8117027 +1  -94.2113212 +1     2     1     3
 Br     2.63385673 +1   91.8196385 +1  179.6646978 +1     1     2     3
 Br     2.63391700 +1   91.8146634 +1   94.2228300 +1     1     2     5