Accuracy

bi2br6   8253 Bi2Br6

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    #  Species Formula
  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 Bi2Br6 Br6Bi2
  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


ΔHf: -54.9 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.
  
 PM7
Bi2Br6
 H=-54.9 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.93999465 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Br     3.22263893 +1   42.3434422 +1    0.0000000 +0     2     1     0
 Br     3.21777388 +1   42.3584699 +1 -170.1321409 +1     1     2     3
 Br     2.63223308 +1  125.1842339 +1  104.5713385 +1     1     2     4
 Br     2.63720374 +1  124.6230871 +1  132.3698903 +1     1     2     5
 Br     2.63407272 +1  128.9318208 +1  109.0132641 +1     2     1     3
 Br     2.63520481 +1  120.5459869 +1  131.6803099 +1     2     1     7