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Issue 18, 2010
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Extending the reliability and applicability of B3LYP

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Abstract

B3LYP is by far the most popular density functional in chemistry. Nevertheless, there is growing evidence, showing that B3LYP (1) degrades as the system becomes larger, (2) underestimates reaction barrier heights, (3) yields too low bond dissociation enthalpies, (4) gives improper isomer energy differences, and (5) fails to bind van der Waals systems, etc.

Graphical abstract: Extending the reliability and applicability of B3LYP

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Publication details

The article was received on 11 Jan 2010, accepted on 02 Mar 2010 and first published on 07 Apr 2010


Article type: Feature Article
DOI: 10.1039/C000677G
Citation: Chem. Commun., 2010,46, 3057-3070
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    Extending the reliability and applicability of B3LYP

    I. Y. Zhang, J. Wu and X. Xu, Chem. Commun., 2010, 46, 3057
    DOI: 10.1039/C000677G

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