Accuracy

Cu(I)2I4(2-) (BIYMIF)   6195 Cu(I)2I4(2-) (BIYMIF)

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    #  Species Formula
  6185 AlS3I (FAMLEK)C4H12Al4S6I4
  6186 Titanium tetraiodideTiI4
  6187 Vanadium(IV) iodideVI4
  6188 Cr(III)2(Cp)2I4(0) (KELTAW) (Geo)C20H30Cr2I4
  6189 Cr(III)2I4Cp2 (KELTAW)C20H30Cr2I4
  6190 Fe(III)I4(-) (Geo)FeI4
  6191 Nickel(II) tetraiodide D4h (Geo)NiI4
  6192 Nickel(II) tetraiodide D4hNiI4
  6193 Copper(II) tetraiodide (Geo)CuI4
  6194 Cu(I)2I4(2-) (BIYMIF) (Geo)Cu2I4
  6195 Cu(I)2I4(2-) (BIYMIF) Cu2I4
  6196 Zn(II)I4(2-) (BZDAZP) (Geo)ZnI4
  6197 Zn(II)I4(2-) (BZDAZP)ZnI4
  6198 Ga(III)2I4S2 (DIGZAU) (Geo)C6H14S2Ga2I4
  6199 Ga(III)2I4S2 (DIGZAU)C6H14S2Ga2I4
  6200 Ga(III)4I4S6 (CIFMOT) (Geo)C4H12S6Ga4I4
  6201 Ga(III)4I4S6 (CIFMOT)C4H12S6Ga4I4
  6202 GeI4 (JEDXEV) (Geo)GeI4
  6203 GeI4 (JEDXEV)GeI4
  6204 Germanium tetraiodide (Geo)GeI4
  6205 Germanium tetraiodideGeI4


ΔHf: -89.8 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.
  
 CHARGE=-2 UHF PM7
Cu(I)2I4(2-) (BIYMIF)
 H=-89.8 HR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Cu     3.22151364 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.65986692 +1   52.5257106 +1    0.0000000 +0     2     1     0
  I     2.63144781 +1  125.5566442 +1 -179.9974863 +1     2     3     1
  I     2.66000564 +1   52.5233185 +1 -179.9964252 +1     1     2     3
  I     2.63161204 +1  125.5786642 +1  179.9938107 +1     1     5     2