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7630 Bi2Br4

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  #           Species Formula
  7620 Bi2F4F4Bi2
  7621 Bi2F4 (Geo)F4Bi2
  7622 Bi2F6F6Bi2
  7623 Bi2F6 (Geo)F6Bi2
  7624 Bi2Cl4Cl4Bi2
  7625 Bi2Cl4 (Geo)Cl4Bi2
  7626 Bi2Cl6Cl6Bi2
  7627 Bi2Cl6 (Geo)Cl6Bi2
  7628 Bi(III)Cl5(2-) (KAMWOK) (Geo)Cl8Bi2
  7629 Bi(III)Cl5(2-) (KAMWOK)Cl8Bi2
  7630 Bi2Br4 Br4Bi2
  7631 Bi2Br4 (Geo)Br4Bi2
  7632 Bi2Br6Br6Bi2
  7633 Bi2Br6 (Geo)Br6Bi2
  7634 Bi2I4I4Bi2
  7635 Bi2I4 (Geo)I4Bi2
  7636 Bi2I6I6Bi2
  7637 Bi2I6 (Geo)I6Bi2
  1 Hydrogen, cationH
  2 Hydrogen, atomH
  3 Hydrogen (Geo)H2



DHf: -39.4 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.

  
 GNORM=0.01
Bi2Br4
 H=-39.4 HR=PW91D
 Bi         0.00000000 +0    0.0000000 +0    0.0000000 +0                      0.0000
 Bi         3.53008038 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
 Br         2.70417997 +1   93.6644966 +1    0.0000000 +0    2    1    0       0.0000
 Br         2.70395316 +1   93.6682729 +1  -95.3040166 +1    2    1    3       0.0000
 Br         2.70394346 +1   93.6687740 +1  179.5545375 +1    1    2    3       0.0000
 Br         2.70417092 +1   93.6650285 +1   95.3093483 +1    1    2    5       0.0000