Test environment running 7.6.6

Cultural advice

The Australian National University acknowledges, celebrates and pays our respects to the Ngunnawal and Ngambri people of the Canberra region and to all First Nations Australians on whose traditional lands we meet and work, and whose cultures are among the oldest continuing cultures in human history.

Aboriginal and Torres Strait Islander peoples are advised that ANU Library collections may include images, names, voices, and other representations of deceased persons.

Material in the collection may contain terms, language or views that reflect the period in which the item was created and may be considered inappropriate today.

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

Thumbnail Image

Date

2009

Authors

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

Journal Title

Journal ISSN

Volume Title

Publisher

Royal Society of Chemistry

Abstract

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.

Description

Keywords

Citation

URI

http://hdl.handle.net/1885/55582

Collections

Open Access Research

Source

Physical Chemistry Chemical Physics

Type

Journal article

Book Title

Entity type

Access Statement

License Rights

DOI

10.1039/b818412g

Restricted until

2037-12-31

Downloads

File
Description
01_Brittain_The_role_of_exchange_in_2009.pdf (872.08 KB)

DSpace software copyright © 2002-2026 LYRASIS