Skip navigation
Skip navigation

The role of exchange in systematic DFT errors for some organic reactions

Brittain, David; Lin, Ching-Yeh; Gilbert, Andrew; Izgorodina, Ekaterina; Gill, Peter; Coote, Michelle

Description

Serious (up to 87 kJ mol-1) systematic DFT errors in a series of isodesmic reactions are found to be due to the DFT exchange component, and can be largely corrected by substitution of the DFT exchange energy with the Fock exchange energy.

CollectionsANU Research Publications
Date published: 2009
Type: Journal article
URI: http://hdl.handle.net/1885/55582
Source: Physical Chemistry Chemical Physics
DOI: 10.1039/b818412g

Download

File Description SizeFormat Image
01_Brittain_The_role_of_exchange_in_2009.pdf872.08 kBAdobe PDF    Request a copy


Items in Open Research are protected by copyright, with all rights reserved, unless otherwise indicated.

Updated:  12 November 2018/ Responsible Officer:  University Librarian/ Page Contact:  Library Systems & Web Coordinator