拓展 B3LYP 的可靠性和适用性。

Extending the reliability and applicability of B3LYP.

机构信息

State Key Laboratory of Physical Chemistry of Solid Surfaces, College for Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China.

出版信息

Chem Commun (Camb). 2010 May 14;46(18):3057-70. doi: 10.1039/c000677g.

DOI:10.1039/c000677g

PMID:20372746

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.

摘要

B3LYP 是迄今为止化学领域最受欢迎的密度泛函。然而，越来越多的证据表明，B3LYP（1）随着体系的增大而降解，（2）低估反应势垒高度，（3）给出过低的键离解焓，（4）给出不正确的异构体能量差异，以及（5）无法结合范德华体系等。