PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

bi2f6r   8245 Bi2F6 (Geo)

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    #  Species Formula
  8235 Bi(III)N3I3 (BIMCUV) (Geo)C15H15N3I3Bi
  8236 Bi(III)N3I3 (BIMCUV)C15H15N3I3Bi
  8237 Bi(III)I4(-) (PICIBI) (Geo)I4Bi
  8238 Bi(III)I4(-) (PICIBI)I4Bi
  8239 Bi(III)I6(3-) (KOQCAU) (Geo)I6Bi
  8240 Bi(III)I6(3-) (KOQCAU)I6Bi
  8241 Bismuth, dimerBi2
  8242 Bi2F4F4Bi2
  8243 Bi2F4 (Geo)F4Bi2
  8244 Bi2F6F6Bi2
  8245 Bi2F6 (Geo) F6Bi2
  8246 Bi2Cl4Cl4Bi2
  8247 Bi2Cl4 (Geo)Cl4Bi2
  8248 Bi2Cl6Cl6Bi2
  8249 Bi2Cl6 (Geo)Cl6Bi2
  8250 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2
  8251 Bi(III)Cl5(2-) (KAMWOK)Cl8Bi2
  8252 Bi2Br4Br4Bi2
  8253 Bi2Br4 (Geo)Br4Bi2
  8254 Bi2Br6Br6Bi2
  8255 Bi2Br6 (Geo)Br6Bi2


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
Bi2F6
 <Bi-Bi> <Bi-F><> <><><> <Bi-F> GR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     4.21812500 +1    0.0000000 +0    0.0000000 +0     1     0     0
  F     2.58190000 +1    6.4426003 +1    0.0000000 +0     1     2     0
  F     4.53626269 +1   22.5095509 +1 -169.0769664 +1     2     1     3
  F     2.38527000 +1   91.2699306 +1  -98.3635955 +1     1     2     3
  F     1.73741979 +1  106.5887792 +1   93.1687959 +1     1     2     5
  F     1.70525922 +1  132.9158238 +1 -110.6700653 +1     2     1     4
  F     1.72491022 +1  118.6153788 +1 -179.8297114 +1     2     1     7