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

bi2i4r   8257 Bi2I4 (Geo)

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    #  Species Formula
  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
  8256 Bi2I4I4Bi2
  8257 Bi2I4 (Geo) I4Bi2
  8258 Bi2I6I6Bi2
  8259 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


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
 <Bi-Bi> <Bi-I> GR=PW91D GWT=0.5
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     3.09478800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.04198300 +1   89.9534579 +1    0.0000000 +0     2     1     0
  I     2.82573663 +1   92.9828624 +1  -93.3847160 +1     2     1     3
  I     2.85396302 +1   92.7383942 +1 -179.8790243 +1     1     2     3
  I     2.85171411 +1   92.7038571 +1   94.8786775 +1     1     2     5