Accuracy

bi2cl6r   8248 Bi2Cl6 (Geo)

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    #  Species Formula
  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 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


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
 <Bi-Bi> <Bi-Cl><> <><><> <Bi-Cl> GR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     4.67851700 +1    0.0000000 +0    0.0000000 +0     1     0     0
 Cl     2.79516400 +1   29.5080699 +1    0.0000000 +0     2     1     0
 Cl     2.38887649 +1   49.2065228 +1  176.5928219 +1     1     2     3
 Cl     2.69062300 +1  121.7652024 +1   59.8094055 +1     1     2     4
 Cl     2.35180689 +1  117.2476773 +1 -130.9430236 +1     1     2     5
 Cl     2.32048603 +1  108.8922067 +1   54.4521837 +1     2     1     3
 Cl     2.32088642 +1  110.8004050 +1 -105.6951389 +1     2     1     7