title: Evaluation of Functionals O3LYP, KMLYP, and MPW1K in Comparison to B3LYP for Selected Transition-Metal Compounds.
abstract: We have investigated the performance of the hybrid density functionals O3LYP, KMLYP, and MPW1K in comparison to B3LYP for predicting geometrical parameters of selected transition-metal compounds. We used different combinations of ECPs and basis sets (Stuttgart/Dresden 1997, LANL2DZ, 6-31G(d), 6-311++G(d,p)) to analyze the effect on selected transition-metal compounds. B3LYP is superior to the other three density functionals for the split valence double-ζ basis set 6-31G(d), contrary to what was reported for organic reactions. But in combination with the split valence triple-ζ basis set 6-311++G(d,p) O3LYP was clearly superior to all the other functionals. LANL2DZ performed worse in every case.
authors.affiliation: Institute of Organic Chemistry, Technical University Dresden, Mommsenstrasse 13, D-01062 Dresden, Germany.
authors.forename: Thomas
authors.initials: T
authors.lastname: Strassner
authors.affiliation: Institute of Organic Chemistry, Technical University Dresden, Mommsenstrasse 13, D-01062 Dresden, Germany.
authors.forename: Maria A
authors.initials: MA
authors.lastname: Taige