Accuracy
vanadium(v) iodide dioxide
5906 Vanadium(V) iodide dioxide
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Geometry predicted using PM7
Dipole: 3.3 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.: 6.8 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.
PULAY PM7
Vanadium(V) iodide dioxide
I=6.85 IR=PW91D D=3.32 DR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
I 2.39488857 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.53771586 +1 112.5551635 +1 0.0000000 +0 1 2 0
O 1.53765777 +1 112.5762503 +1 175.0057812 +1 1 2 3