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

fe(iii)i6 d5_r   6235 Fe(III)I6 d5 (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  6225 Te(II)I4(2-) (DAMFIG)TeI4
  6226 Te(IV)CI4(-) (IJOJAS) (Geo)C6H5TeI4
  6227 Te(IV)CI4(-) (IJOJAS)C6H5TeI4
  6228 vanadium(V) pentaiodideVI5
  6229 vanadium(V) pentaiodide (Geo)VI5
  6230 Aluminum triiodide (Al2I6) (Geo)Al2I6
  6231 Aluminum triiodide dimerAl2I6
  6232 Scandium(III) hexaiodide (Geo)ScI6
  6233 Titanium(IV) hexaiodide (Geo)TiI6
  6234 Vanadium(V) hexaiodide (Geo)VI6
  6235 Fe(III)I6 d5 (Geo) FeI6
  6236 Co(III)I6 d6 (Geo)CoI6
  6237 Yttrium(III) hexaiodide (Geo)YI6
  6238 Yttrium(III) hexaiodideYI6
  6239 Zirconium hexaiodide, dianion (Geo)ZrI6
  6240 Niobium(V) hexaiodide, anion (Geo)NbI6
  6241 Niobium(V) hexaiodideNbI6
  6242 Indium triiodide, dimerIn2I6
  6243 Indium triiodide, dimer (Geo)In2I6
  6244 SbI6(-)SbI6
  6245 SbI6(-) (Geo)SbI6


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.
  
 OPEN(5,6) CHARGE=-3 SYMMETRY ALLVECS PM7
Fe(III)I6 d5
 <Fe-I> GR=PW91D
 Fe     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.95100000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.95100000 +0   90.0000000 +0    0.0000000 +0     1     2     0
  I     2.95100000 +1   90.0000000 +0  180.0000000 +0     1     2     3
  I     2.95100000 +0  180.0000000 +0    0.0000000 +0     1     2     3
  I     2.95100000 +1   90.0000000 +1   90.0000000 +0     1     2     3
  I     2.95100000 +0   90.0000000 +0  -90.0000000 +0     1     2     3