Issue 18, 2010
From the journal:

Chemical Communications

Extending the reliability and applicability of B3LYP

Igor Ying Zhang,a   Jianming Wua  and  Xin Xu*a  

* Corresponding authors

a State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China
E-mail: xinxu@xmu.edu.cn

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

DOI
https://doi.org/10.1039/C000677G
Article type
Feature Article
Submitted
11 Jan 2010
Accepted
02 Mar 2010
First published
07 Apr 2010

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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