Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H-+CH4 → CH4+H-

Abstract

We report here a benchmark study on the bimolecular nucleophilic substitution (SN2) reaction between hydride and methane, for which we have obtained reference energies at the coupled cluster toward full configuration-interaction limit (CC-cf/CBS). Several wavefunction (HF, MP2, coupled cluster) and density functional methods are compared for their reliability regarding these reference data. © 2013 by the authors.