Accuracy

bi2i6   8257 Bi2I6

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    #  Species Formula
  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 Bi2I6 I6Bi2
  8258 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


ΔHf: -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.
  
 PM7
Bi2I6
 H=-3.0 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.99975387 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.87026861 +1   65.3137437 +1    0.0000000 +0     1     2     0
  I     2.87150281 +1   65.1694945 +1  150.3562576 +1     2     1     3
  I     2.86658441 +1  139.9081610 +1  -66.1110336 +1     1     2     3
  I     2.86064787 +1  119.0912978 +1  147.3646593 +1     1     2     5
  I     2.86703702 +1  140.1222959 +1  -65.3244080 +1     2     1     4
  I     2.86060967 +1  118.6704191 +1  146.6460297 +1     2     1     7