Accuracy

bi2i4   8255 Bi2I4

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    #  Species Formula
  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 Bi2I4 I4Bi2
  8256 Bi2I4 (Geo)I4Bi2
  8257 Bi2I6I6Bi2
  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


ΔHf: -5.1 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
Bi2I4
 H=-5.1 HR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.35454054 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.83180319 +1   92.0641268 +1    0.0000000 +0     2     1     0
  I     2.83182297 +1   92.0558799 +1  -95.3371718 +1     2     1     3
  I     2.83149441 +1   92.1085970 +1 -179.7740666 +1     1     2     3
  I     2.83152056 +1   92.1174343 +1   95.3688382 +1     1     2     5