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

David R.B. Brittain; Ching Yeh Lin; Andrew T.B. Gilbert; Ekaterina I. Izgorodina; Peter M.W. Gill; Michelle L. Coote

doi:10.1039/b818412g

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

David R.B. Brittain, Ching Yeh Lin, Andrew T.B. Gilbert, Ekaterina I. Izgorodina, Peter M.W. Gill, Michelle L. Coote

Research output: Contribution to journal › Article › peer-review

66 Citations (Scopus)

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.

Original language	English
Pages (from-to)	1138-1142
Number of pages	5
Journal	Physical Chemistry Chemical Physics
Volume	11
Issue number	8
DOIs	https://doi.org/10.1039/b818412g
Publication status	Published - 2009

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title = "The role of exchange in systematic DFT errors for some organic reactions",

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.",

author = "Brittain, \{David R.B.\} and Lin, \{Ching Yeh\} and Gilbert, \{Andrew T.B.\} and Izgorodina, \{Ekaterina I.\} and Gill, \{Peter M.W.\} and Coote, \{Michelle L.\}",

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AU - Gill, Peter M.W.

AU - Coote, Michelle L.

PY - 2009

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N2 - 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.

AB - 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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U2 - 10.1039/b818412g

DO - 10.1039/b818412g

M3 - Article

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VL - 11

SP - 1138

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JO - Physical Chemistry Chemical Physics

JF - Physical Chemistry Chemical Physics

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ER -

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

Abstract

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