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

niobium(iii) triiodide   6164 Niobium(III) triiodide

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    #  Species Formula
  6154 Gallium triiodideGaI3
  6155 GeCI3 (CUDKIV) (Geo)CH3GeI3
  6156 GeCI3 (CUDKIV)CH3GeI3
  6157 GeCI3 (BAFNIG) (Geo)C10H15GeI3
  6158 GeCI3 (BAFNIG)C10H15GeI3
  6159 Arsenic triiodide (Geo)AsI3
  6160 Yttrium(III) triiodide (Geo)YI3
  6161 Yttrium(III) triiodideYI3
  6162 Zirconium triiodideZrI3
  6163 Niobium(III) triiodide (Geo)NbI3
  6164 Niobium(III) triiodide NbI3
  6165 Niobium(V) oxide triiodide (Geo)ONbI3
  6166 Niobium(V) oxide triiodideONbI3
  6167 Mo(III)I3O3 (FIRHUJ) (Geo)C12H24O3MoI3
  6168 Mo(III)I3O3 (FIRHUJ)C12H24O3MoI3
  6169 Technetium(III) triiodide (Geo)TcI3
  6170 Technetium(III) triiodideTcI3
  6171 Ru(III)N3I3 (PIDNEV) (Geo)C2H8N3ORuI3
  6172 Ru(III)N3I3 (PIDNEV)C2H8N3ORuI3
  6173 Indium triiodideInI3
  6174 Indium triiodide (Geo)InI3


ΔHf: 27.4 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.
I.P.: 4.7 eV,     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
Niobium(III) triiodide
 I=4.724 IR=PW91D H=27.4 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     2.63355892 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.63370232 +1  119.9975172 +1    0.0000000 +0     2     1     0
  I     2.63364715 +1  119.9812812 +1  179.8241637 +1     2     1     3