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      Vibrational Signatures of Chirality Recognition Between α‐Pinene and Alcohols for Theory Benchmarking

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      Angewandte Chemie International Edition
      Wiley

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          Effect of the damping function in dispersion corrected density functional theory.

          It is shown by an extensive benchmark on molecular energy data that the mathematical form of the damping function in DFT-D methods has only a minor impact on the quality of the results. For 12 different functionals, a standard "zero-damping" formula and rational damping to finite values for small interatomic distances according to Becke and Johnson (BJ-damping) has been tested. The same (DFT-D3) scheme for the computation of the dispersion coefficients is used. The BJ-damping requires one fit parameter more for each functional (three instead of two) but has the advantage of avoiding repulsive interatomic forces at shorter distances. With BJ-damping better results for nonbonded distances and more clear effects of intramolecular dispersion in four representative molecular structures are found. For the noncovalently-bonded structures in the S22 set, both schemes lead to very similar intermolecular distances. For noncovalent interaction energies BJ-damping performs slightly better but both variants can be recommended in general. The exception to this is Hartree-Fock that can be recommended only in the BJ-variant and which is then close to the accuracy of corrected GGAs for non-covalent interactions. According to the thermodynamic benchmarks BJ-damping is more accurate especially for medium-range electron correlation problems and only small and practically insignificant double-counting effects are observed. It seems to provide a physically correct short-range behavior of correlation/dispersion even with unmodified standard functionals. In any case, the differences between the two methods are much smaller than the overall dispersion effect and often also smaller than the influence of the underlying density functional. Copyright © 2011 Wiley Periodicals, Inc.
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            The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

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

              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

                Contributors
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                Journal
                Angewandte Chemie International Edition
                Angew. Chem. Int. Ed.
                Wiley
                1433-7851
                1521-3773
                June 11 2019
                May 08 2019
                June 11 2019
                : 58
                : 24
                : 8177-8181
                Affiliations
                [1 ]Institute of Physical Chemistry University of Goettingen Tammannstr. 6 37077 Goettingen Germany
                Article
                10.1002/anie.201901687
                dd9b5a02-1841-4174-bc9c-0ba19617314e
                © 2019

                http://onlinelibrary.wiley.com/termsAndConditions#vor

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

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