Tests of the RPBE, revPBE, τ -HCTHhyb, ωb97X-D, and MOHLYP density functional approximations and 29 others against representative databases for diverse bond energies and barrier heights in catalysis

Ke Yang, Jingjing Zheng, Yan Zhao, Donald G. Truhlar

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Abstract

Thirty four density functional approximations are tested against two diverse databases, one with 18 bond energies and one with 24 barriers. These two databases are chosen to include bond energies and barrier heights which are relevant to catalysis, and in particular the bond energy database includes metal-metal bonds, metal-ligand bonds, alkyl bond dissociation energies, and atomization energies of small main group molecules. Two revised versions of the Perdew-Burke-Ernzerhof (PBE) functional, namely the RPBE and revPBE functionals, widely used for catalysis, do improve the performance of PBE against the two diverse databases, but give worse results than B3LYP (which denotes the combination of Becke's 3-parameter hybrid treatment with Lee-Yang-Parr correlation functional). Our results show that the Minnesota functionals, M05, M06, and M06-L give the best performance for the two diverse databases, which suggests that they deserve more attention for applications to catalysis. We also obtain notably good performance with the τ -HCTHhyb, ωB97X-D, and MOHLYP functional (where MOHLYP denotes the combination of the OptX exchange functional as modified by Schultz, Zhao, and Truhlar with half of the LYP correlation functional).

Original languageEnglish (US)
Article number164117
JournalJournal of Chemical Physics
Volume132
Issue number16
DOIs
StatePublished - Apr 28 2010

Bibliographical note

Funding Information:
The authors are grateful to Geert-Jan Kroes for suggesting this study and for comments on an early version of the manuscript. This work was supported in part by the Air Force Office of Scientific Research by Grant No. FA9550-08-1-0183.

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