PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
rhenium(i) iodide
7512 Rhenium(I) iodide
(Previous)
(Back)
(Next)
ΔHf: 234.6 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: 2.3 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.: 5.3 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.
FIELD=(0.0,0.1,0.0) PULAY PM7
Rhenium(I) iodide
I=5.285 IR=PW91D D=2.313 DR=PW91D H=234.6 HR=PW91D
Re 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.37334501 +1 0.0000000 +0 0.0000000 +0 1 0 0