期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 35, 期 5, 页码 386-394出版社
WILEY
DOI: 10.1002/jcc.23507
关键词
halogen bond; density functional theory; benchmark calculations
资金
- CINECA Award [N. HP10BSXIH2]
- LISA
- Fondazione Banca del Monte di Lombardia
The performance of an extensive set of density functional theory functionals has been tested against CCSD(T) and MP2 results, extrapolated to the complete basis set (CBS) limit, for the interaction of either DCl or DBr (D=H, HCC, F, and NC) with the aromatic system of benzene. It was found that double hybrid functionals explicitly including dispersion, that is, B2PLYPD and mPW2PLYPD, provide the better agreement with the CCSD(T)/CBS results on both energies and equilibrium geometry, indicating the importance of dispersive contributions in determining this interaction. Among the less expensive functionals, the better performance is provided by the B97X and M062X functionals, while the B97XD and B97D functionals are shown to work very well for bromine complexes but not so well for chlorine complexes. (c) 2013 Wiley Periodicals, Inc.
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