A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

Article ID	Journal	Published Year	Pages	File Type
5374282	Chemical Physics	2012	5 Pages	PDF

Abstract

âº We present benchmark calculations of energies of complexation and barriers for proton transfer to water. âº Benchmark calculations are used to test methods suitable for application to large and complex systems. âº Methods tested include hybrid meta-GGAs, M06-L, PW6B95, SOGGA11, MP2, SCC-DFTB, PMO, and NDDO.

Keywords

Barrier height Proton transfer Coupled cluster theory Molecular orbital theory electronic structure Density functional theory

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

Preview

A benchmark test suite for proton transfer energies and its use to test electronic structure model chemistries

Authors

Santhanamoorthi Nachimuthu, Jiali Gao, Donald G. Truhlar,