The calculations of [sup 17]O chemical shielding in transition metal oxo complexes. I. Comparison

Kaupp, Martin; Malkina, Olga L.
June 1997
Journal of Chemical Physics;6/8/1997, Vol. 106 Issue 22, p9201
Academic Journal
Compares the performance of different density functional theory (DFT) and hybrid-DFT approaches for the calculation of 17O chemical shielding in the series of tetrahedral metal oxo complexes. Basis set effects and the performance of different exchange-correlation functionals; Scalar relativistic effects and origins of periodic trends.


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