Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H−

Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H−+CH4 →CH4+H−

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...

Full description

Bibliographic Details
Main Authors: Marcel Swart, F. Matthias Bickelhaupt
Format: Article
Language:English
Published: MDPI AG 2013-07-01
Series:Molecules
Subjects:
SN2 reaction
density functional theory
benchmark study
coupled cluster theory
bimolecular substitution
gas phase reactivity
Online Access:http://www.mdpi.com/1420-3049/18/7/7726

Internet

http://www.mdpi.com/1420-3049/18/7/7726

Similar Items