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

nbi6r   6240 Niobium(V) hexaiodide, anion (Geo)

(Previous)     (Back)     (Next)        

   

    #  Species Formula
  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
  6246 Te(IV)I6(2-) (CEMFEF10) (Geo)TeI6
  6247 Te(IV)I6(2-) (CEMFEF10)TeI6
  6248 Ti(IV)I4Cp (JOHJOF) (Geo)C6H6Al2TiI8
  6249 Ti(II)I4(Ar) (TEFCEM) (Geo)C9H12Al2TiI8
  6250 Te(IV)I6(2-) (IZOWAV) (Geo)Te2I10


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=-1 PULAY SYMMETRY PM7
Niobium(V) hexaiodide, anion
 <Nb-I> GR=PW91D GWT=0.1666
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     2.81700000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.81700000 +0   90.0000000 +0    0.0000000 +0     2     1     0
  I     2.81700000 +1   90.0000000 +0  180.0000000 +0     2     3     1
  I     2.81700000 +0   90.0000000 +0  180.0000000 +0     2     4     3
  I     2.81700000 +1   90.0000000 +1   90.0000000 +0     2     3     4
  I     2.81700000 +0   90.0000000 +0  -90.0000000 +0     2     3     4