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

technetium(iii) triiodide   6170 Technetium(III) triiodide

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    #  Species Formula
  6160 Yttrium(III) triiodide (Geo)YI3
  6161 Yttrium(III) triiodideYI3
  6162 Zirconium triiodideZrI3
  6163 Niobium(III) triiodide (Geo)NbI3
  6164 Niobium(III) triiodideNbI3
  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) triiodide TcI3
  6171 Ru(III)N3I3 (PIDNEV) (Geo)C2H8N3ORuI3
  6172 Ru(III)N3I3 (PIDNEV)C2H8N3ORuI3
  6173 Indium triiodideInI3
  6174 Indium triiodide (Geo)InI3
  6175 Antimony triiodideSbI3
  6176 Sb(III)S3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6177 SbS3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6178 Carbon tetraiodide (Geo)CI4
  6179 Al(III)I2N2 (DIMAAL) (Geo)C4H12N2Al2I4
  6180 Al(III)I2N2 (DIMAAL)C4H12N2Al2I4


ΔHf: 72.2 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: 1.8 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.: 5.7 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
Technetium(III) triiodide
 I=5.651 IR=PW91D D=1.789 DR=PW91D H=72.2 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  I     2.64836835 +1    0.0000000 +0    0.0000000 +0     1     0     0
  I     2.65438886 +1  126.4829759 +1    0.0000000 +0     1     2     0
  I     2.65438938 +1  126.3811121 +1 -179.9762693 +1     1     2     3