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- W1996395681 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." @default.
- W1996395681 created "2016-06-24" @default.
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- W1996395681 date "2005-07-07" @default.
- W1996395681 modified "2023-10-10" @default.
- W1996395681 title "Evaluation of Functionals O3LYP, KMLYP, and MPW1K in Comparison to B3LYP for Selected Transition-Metal Compounds" @default.
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- W1996395681 doi "https://doi.org/10.1021/ct049846+" @default.
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