Issue 8, 2009
From the journal:

Physical Chemistry Chemical Physics

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

David R. B. Brittain,*ab   Ching Yeh Lin,ab   Andrew T. B. Gilbert,a   Ekaterina I. Izgorodina,‡ab   Peter M. W. Gilla  and  Michelle L. Cooteab  

* Corresponding authors

a Research School of Chemistry, Australian National University, Canberra, Australia
E-mail: dbrittain@rsc.anu.edu.au

b ARC Centre of Excellence in Free Radical Chemistry and Biotechnology, Australia

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.

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

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Article information

DOI
https://doi.org/10.1039/B818412G
Article type
Communication
Submitted
17 Oct 2008
Accepted
08 Dec 2008
First published
07 Jan 2009

Phys. Chem. Chem. Phys., 2009,11, 1138-1142

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

D. R. B. Brittain, C. Y. Lin, A. T. B. Gilbert, E. I. Izgorodina, P. M. W. Gill and M. L. Coote, Phys. Chem. Chem. Phys., 2009, 11, 1138 DOI: 10.1039/B818412G

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