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

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physics.chem-ph2019★ 16 cited

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

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 R…