期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 10, 期 44, 页码 6615-6620出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b810189b
关键词
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资金
- US Department of Energy
We report re-optimization of a recently proposed long-range corrected (LC) hybrid density functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include empirical atom-atom dispersion corrections. The resulting functional, omega B97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omega B97X-D shows slight improvement over other empirical dispersion-corrected density functionals, while for covalent systems and kinetics it performs noticeably better. Relative to our previous functionals, such as omega B97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.
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