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arXiv · 1905.06168

Coupled Cluster Benchmark of New Density Functionals and Domain Pair Natural Orbital Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II) Chloride Carbonyls

Irena Efremenko·Jan M. L. Martin
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Abstract

In the present work, we tested the performance of several new functionals for studying the mechanisms of concurrent reaction of hydroarylation and oxidative coupling catalyzed by Ru(II) chloride carbonyls. We find that DLPNO-CCSD(T) is an acceptable substitute for full canonical CCSD(T) calculations; that the recent ωB97X-V and ωB97M-V functionals exhibit superior performance to commonly used DFT functionals; and that the revised DSD-PBEP86 double hybrid represents an improvement over the original, even though transition metals were not involved in its parametrization.

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Irena Efremenko, Jan M. L. Martin. 2019-05-29. Coupled Cluster Benchmark of New Density Functionals and Domain Pair Natural Orbital Methods: Mechanisms of Hydroarylation and Oxidative Coupling Catalyzed by Ru(II) Chloride Carbonyls. https://doi.org/10.1063/1.5137916

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