The role of exchange in systematic DFT errors for some organic reactions
Date
2009
Authors
Brittain, David
Lin, Ching-Yeh
Gilbert, Andrew
Izgorodina, Ekaterina
Gill, Peter
Coote, Michelle
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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.
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Keywords: article; chemical model; computer simulation; methodology; organic chemistry; quantum theory; Chemistry, Organic; Computer Simulation; Models, Chemical; Quantum Theory
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Source
Physical Chemistry Chemical Physics
Type
Journal article
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2037-12-31
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