PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
selenium dioxide
4061 Selenium dioxide
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ΔHf: -28.7 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: 2.7 Debye, REF: K. P. Huber, G. Herzberg, "Molecular Spectra and Molecular Structure," IV. "Constants for Diatomic Molecules," Van Nostrand, Reinhold, New York, (1979).
SYMMETRY FIELD=(0.01,0.02,0.06) PM7
Selenium dioxide
H=-28.7 HR=PW91D D=2.7 DR=HH1979
O 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
Se 1.60218501 +1 0.0000000 +0 0.0000000 +0 1 0 0
O 1.60218501 +0 106.4195531 +1 0.0000000 +0 2 1 0