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Is FapyG Mutagenic?: Evidence from the DFT Study

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ChemPhysChem

Wiley

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      Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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        Quantum mechanical continuum solvation models.

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          Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections.

           Da-Min Chai,  Ian Head (2008)
          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, omegaB97X-D yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions. Tests show that for non-covalent systems, omegaB97X-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 omegaB97X, the new functional is significantly superior for non-bonded interactions, and very similar in performance for bonded interactions.
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            Author and article information

            Journal
            ChemPhysChem
            ChemPhysChem
            Wiley
            14394235
            October 07 2013
            October 07 2013
            August 09 2013
            : 14
            : 14
            : 3263-3270
            10.1002/cphc.201300535
            © 2013

            http://doi.wiley.com/10.1002/tdm_license_1.1

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