Accuracy

niobium(v) oxide triiodide   6165 Niobium(V) oxide triiodide

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    #  Species Formula
  6155 GeCI3 (CUDKIV)CH3GeI3
  6156 GeCI3 (BAFNIG) (Geo)C10H15GeI3
  6157 GeCI3 (BAFNIG)C10H15GeI3
  6158 Arsenic triiodide (Geo)AsI3
  6159 Yttrium(III) triiodide (Geo)YI3
  6160 Yttrium(III) triiodideYI3
  6161 Zirconium triiodideZrI3
  6162 Niobium(III) triiodide (Geo)NbI3
  6163 Niobium(III) triiodideNbI3
  6164 Niobium(V) oxide triiodide (Geo)ONbI3
  6165 Niobium(V) oxide triiodide ONbI3
  6166 Mo(III)I3O3 (FIRHUJ) (Geo)C12H24O3MoI3
  6167 Mo(III)I3O3 (FIRHUJ)C12H24O3MoI3
  6168 Technetium(III) triiodide (Geo)TcI3
  6169 Technetium(III) triiodideTcI3
  6170 Ru(III)N3I3 (PIDNEV) (Geo)C2H8N3ORuI3
  6171 Ru(III)N3I3 (PIDNEV)C2H8N3ORuI3
  6172 Indium triiodideInI3
  6173 Indium triiodide (Geo)InI3
  6174 Antimony triiodideSbI3
  6175 Sb(III)S3I3 (JUYKUJ) (Geo)C6H12S3SbI3


ΔHf: -87.2 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.
Dipole: 1.4 Debye,     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.: 7.0 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.
  
 PULAY PM7
Niobium(V) oxide triiodide
 I=7.023 IR=PW91D D=1.355 DR=PW91D H=-87.2 HR=PW91D
  O     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Nb     1.74811553 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.67509897 +1   99.4534787 +1    0.0000000 +0     2     1     0
  I     2.67495880 +1   99.4409754 +1  120.0501540 +1     2     1     3
  I     2.67495884 +1   99.4389749 +1  120.0194614 +1     2     1     4