PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ruthenium(i) iodide
5982 Ruthenium(I) iodide
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ΔHf: 114.7 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: 4.1 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.
UHF FIELD=(0.1,0.2,0.0) PM7
Ruthenium(I) iodide
D=4.138 DR=PW91D H=114.7 HR=PW91D
Ru 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.54039488 +1 0.0000000 +0 0.0000000 +0 1 0 0