期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 9, 页码 3082-3088出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300338y
关键词
-
资金
- FP7 project HYPOMAP [233482]
- French ANR agency [0425]
A significant number of different exchange correlation functionals, ranging from generalized gradient approximations to double hybrids, has been tested on a difficult playground represented by proton transfer reactions. In order to have a complete picture of their performances, both energetics and structural features have been compared and the obtained ranking compared with those issued from the standard test for kinetics (i.e., the DBH24/08 set). Among all of the functionals, the omega B97X, BMK, B1LYP, and PBE0-DH approaches are those providing a good error balance on all four trials. Beyond these figures, the obtained results allow for some general considerations, such as those on the role of Hartree-Fock exchange in reaction barriers or the relation between structure and energetics.
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