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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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Article information


Submitted
11 Jan 2010
Accepted
02 Mar 2010
First published
07 Apr 2010

Chem. Commun., 2010,46, 3057-3070
Article type
Feature Article

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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