Dipole: 5.2 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.: 3.7 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.
KING PM7
Vanadium(I) iodide
I=3.74 IR=PW91D D=5.20 DR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.29115934 +1 0.0000000 +0 0.0000000 +0 1 0 0