Back to Features of PM6

Individual Molecules (Home)

6226 Technetium(III) triiodide

(Previous)     (Back)     (Next)
     

  #           Species Formula
  6216 Yttrium(III) triiodide (Geo)YI3
  6217 Yttrium(III) triiodideYI3
  6218 Zirconium triiodideZrI3
  6219 Niobium(III) triiodide (Geo)NbI3
  6220 Niobium(III) triiodideNbI3
  6221 Niobium(V) oxide triiodide (Geo)ONbI3
  6222 Niobium(V) oxide triiodideONbI3
  6223 Mo(III)I3O3 (FIRHUJ) (Geo)C12H24O3MoI3
  6224 Mo(III)I3O3 (FIRHUJ)C12H24O3MoI3
  6225 Technetium(III) triiodide (Geo)TcI3
  6226 Technetium(III) triiodide TcI3
  6227 Ru(III)N3I3 (PIDNEV) (Geo)C2H8N3ORuI3
  6228 Ru(III)N3I3 (PIDNEV)C2H8N3ORuI3
  6229 Indium triiodideInI3
  6230 Indium triiodide (Geo)InI3
  6231 Sb(III)S3I3 (JUYKUJ) (Geo)C6H12S3SbI3
  6232 Carbon tetraiodide (Geo)CI4
  6233 Al(III)I2N2 (DIMAAL) (Geo)C4H12N2Al2I4
  6234 Al(III)I2N2 (DIMAAL)C4H12N2Al2I4
  6235 Silicon tetraiodide (Geo)SiI4
  6236 Silicon tetraiodideSiI4



DHf: 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.

  

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                      0.0000
  I         2.74816482 +1    0.0000000 +0    0.0000000 +0    1    0    0       0.0000
  I         1.70611621 +1  106.4625330 +1    0.0000000 +0    1    2    0       0.0000
  I         1.70611533 +1  106.4230069 +1 -179.9793538 +1    1    2    3       0.0000