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7636 Bi2I6

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  #           Species Formula
  7626 Bi2Cl6Cl6Bi2
  7627 Bi2Cl6 (Geo)Cl6Bi2
  7628 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2
  7629 Bi(III)Cl5(2-) (KAMWOK)Cl8Bi2
  7630 Bi2Br4Br4Bi2
  7631 Bi2Br4 (Geo)Br4Bi2
  7632 Bi2Br6Br6Bi2
  7633 Bi2Br6 (Geo)Br6Bi2
  7634 Bi2I4I4Bi2
  7635 Bi2I4 (Geo)I4Bi2
  7636 Bi2I6 I6Bi2
  7637 Bi2I6 (Geo)I6Bi2
  1 Hydrogen, cationH
  2 Hydrogen, atomH
  3 Hydrogen (Geo)H2
  4 HydrogenH2
  5 Helium, atomHe
  6 Lithium, cationLi
  7 Lithium, 2P(u) 2s(0) 2p(1)Li
  8 Lithium, atomLi
  9 Lithium hydride (Geo)HLi



DHf: -3.0 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.

  

Bi2I6
 H=-3.0 HR=PW91D
 Bi         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
 Bi         4.58131416 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  I         3.12085763 +1   55.2057418 +1    0.0000000 +0    1    2    0       0.0000
  I         3.12037584 +1   55.2249752 +1 -117.1533307 +1    2    1    3       0.0000
  I         3.07404429 +1  140.2805980 +1  -48.0320777 +1    1    2    3       0.0000
  I         3.04357431 +1  112.3001275 +1  130.5628291 +1    1    2    5       0.0000
  I         3.07441272 +1  139.9149196 +1  -48.6314223 +1    2    1    4       0.0000
  I         3.04323371 +1  112.7004280 +1  131.0613614 +1    2    1    7       0.0000