Individual Molecules (Home)

6226 Technetium(III) triiodide

DH_f: 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