Accuracy

bi2cl6   8247 Bi2Cl6

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    #  Species Formula
  8237 Bi(III)I4(-) (PICIBI)I4Bi
  8238 Bi(III)I6(3-) (KOQCAU) (Geo)I6Bi
  8239 Bi(III)I6(3-) (KOQCAU)I6Bi
  8240 Bismuth, dimerBi2
  8241 Bi2F4F4Bi2
  8242 Bi2F4 (Geo)F4Bi2
  8243 Bi2F6F6Bi2
  8244 Bi2F6 (Geo)F6Bi2
  8245 Bi2Cl4Cl4Bi2
  8246 Bi2Cl4 (Geo)Cl4Bi2
  8247 Bi2Cl6 Cl6Bi2
  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


ΔHf: -91.8 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
Bi2Cl6
 H=--91.8 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.84111513 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.45697700 +1   42.3657171 +1    0.0000000 +0     2     1     0
 Cl     2.45683714 +1   42.3764455 +1 -179.4231967 +1     1     2     3
 Cl     2.35883673 +1  116.1470316 +1   59.2386036 +1     1     2     4
 Cl     2.35712400 +1  114.1135684 +1 -122.0276842 +1     1     2     5
 Cl     2.35897080 +1  116.2856543 +1   58.8260902 +1     2     1     3
 Cl     2.35700339 +1  113.9556001 +1 -121.9550123 +1     2     1     7