Enthalpies of formation from B3LYP calculations

Winget P, Clark T (2004)


Publication Status: Published

Publication Type: Journal article

Publication year: 2004

Journal

Publisher: Wiley-Blackwell

Book Volume: 25

Pages Range: 725-733

Journal Issue: 5

DOI: 10.1002/jcc.10398

Abstract

We have Calculated the geometries, energies, and normal vibrations of 845 compounds containing the elements H, C, N, O, R Al, Si, R S, and Cl using hybrid density functional theory in order to investigate the accuracy of atom-additive schemes for predicting enthalpies of formation at 298 K. The results give a more realistic estimate of the accuracy of density functional calculations than some overoptimistic earlier correlations. We have also calculated atom-additive schemes for the zero-point energies and enthalpic corrections to the energies. Remarkably, it is not important to include the vibrational or rotational contributions, which can be estimated well within a purely Born-Oppenheimer regression model. (C) 2004 Wiley Periodicals, Inc.

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How to cite

APA:

Winget, P., & Clark, T. (2004). Enthalpies of formation from B3LYP calculations. Journal of Computational Chemistry, 25(5), 725-733. https://dx.doi.org/10.1002/jcc.10398

MLA:

Winget, Paul, and Timothy Clark. "Enthalpies of formation from B3LYP calculations." Journal of Computational Chemistry 25.5 (2004): 725-733.

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