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

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.

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Bibliographic Details
Published inPhysical chemistry chemical physics : PCCP Vol. 11; no. 8; pp. 1138 - 1142
Main Authors BRITTAIN, David R. B, CHING YEH LIN, GILBERT, Andrew T. B, IZGORODINA, Ekaterina I, GILL, Peter M. W, COOTE, Michelle L
Format Journal Article
LanguageEnglish
Published Cambridge Royal Society of Chemistry 01.01.2009
Subjects
Chemistry
Chemistry, Organic - methods
Computer Simulation
Exact sciences and technology
General and physical chemistry
Models, Chemical
Quantum Theory
Energy
Substitution
Density functional
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Summary: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.
Bibliography:ObjectType-Article-1
SourceType-Scholarly Journals-1
ObjectType-Feature-2
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ISSN:1463-9076
1463-9084
DOI:10.1039/b818412g