Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance
Pascal Vermeeren, Marco Dalla Tiezza, M.E. Wolf, Mitchell E. Lahm, Wesley D. Allen, Henry F. Schaefer, Trevor A. Hamlin, F. Matthias Bickelhaupt
Abstract
, but it qualitatively described the trends in reaction barriers and energies. Importantly, we established that accurate yet efficient meta-hybrid or double-hybrid DFT potential energy surfaces can be acquired based on geometries from the computationally efficient and robust BP86/DZP level.
Topics & Concepts
Pericyclic reactionBenchmark (surveying)Computational chemistryComputationAb initioDensity functional theoryChemistryComputer scienceAlgorithmOrganic chemistryGeographyGeodesyAsymmetric Hydrogenation and CatalysisAsymmetric Synthesis and CatalysisCatalysis and Oxidation Reactions