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- W2090359434 endingPage "11749" @default.
- W2090359434 startingPage "11742" @default.
- W2090359434 abstract "Homogeneous catalysis by transition metal complexes is challenging to model with electronic structure theory. This is due to the large system sizes encountered, the wide range of bonding motifs, and the need for accurate treatments of reaction kinetics. Range-separated hybrid density functionals have been shown to accurately predict a variety of properties in (organic) main group chemistry. Here we benchmark representative range-separated hybrids for geometric and energetic properties of transition metal complexes. Results from conventional semilocal and global hybrid approaches are included for comparison. The range-separated hybrids' performance, combined with their demonstrated accuracy for main group kinetics, makes them promising for applications to homogeneous catalysis. Our results also point to the importance of the correlation functional in range-separated hybrids." @default.
- W2090359434 created "2016-06-24" @default.
- W2090359434 creator A5016283866 @default.
- W2090359434 creator A5017204641 @default.
- W2090359434 creator A5023929087 @default.
- W2090359434 date "2009-07-08" @default.
- W2090359434 modified "2023-09-23" @default.
- W2090359434 title "Evaluation of Range-Separated Hybrid and Other Density Functional Approaches on Test Sets Relevant for Transition Metal-Based Homogeneous Catalysts" @default.
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