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Marc Steinmetz and Stefan Grimme Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts ChemistryOpen 2

Version of Record online: 3 JUN 2013 | DOI: 10.1002/open.201300012

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Catch 23: An extensive benchmark for evaluating modern density functionals in transition-metal-catalyzed bond-activation reactions is presented. The study focuses on the class of sophisticated double-hybrid functionals and finds dispersion-corrected PWPB95 and PBE0 as the most robust and well-performing methods.

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