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

bi2i6r   8259 Bi2I6 (Geo)

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    #  Species Formula
  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
     9 Lithium hydride (Geo)HLi
    10 Lithium hydrideHLi


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
 <Bi-Bi> <Bi-I><> <><><> <Bi-I> GR=PW91D
 Bi     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Bi     4.37240200 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     3.30276700 +1   56.2316202 +1    0.0000000 +0     1     2     0
  I     2.87310270 +1   57.5847839 +1 -149.7670371 +1     2     1     3
  I     3.03994700 +1  134.8179304 +1  -49.9041949 +1     1     2     3
  I     2.77800871 +1  114.2074830 +1  124.8645984 +1     1     2     5
  I     2.86985947 +1  137.1915066 +1  -56.9686146 +1     2     1     4
  I     2.85612096 +1  116.6597342 +1  134.3568775 +1     2     1     7