caa a22 4500 60551383X CHVBK 20210128100702.0 cr unu---uuuuu 210128e20151101xx s 000 0 eng 10.1007/s00894-015-2838-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2838-3 Unraveling the performance of dispersion-corrected functionals for the accurate description of weakly bound natural polyphenols [Elektronische Daten] [Florent Di Meo, Imene Bayach, Patrick Trouillas, Juan-Carlos Sancho-García] Long-range non-covalent interactions play a key role in the chemistry of natural polyphenols. We have previously proposed a description of supramolecular polyphenol complexes by the B3P86 density functional coupled with some corrections for dispersion. We couple here the B3P86 functional with the D3 correction for dispersion, assessing systematically the accuracy of the new B3P86-D3 model using for that the well-known S66, HB23, NCCE31, and S12L datasets for non-covalent interactions. Furthermore, the association energies of these complexes were carefully compared to those obtained by other dispersion-corrected functionals, such as B(3)LYP-D3, BP86-D3 or B3P86-NL. Finally, this set of models were also applied to a database composed of seven non-covalent polyphenol complexes of the most interest. Graphical abstract Weakly bound natural polyphenolsᅟ Springer-Verlag Berlin Heidelberg, 2015 DFT-D nationallicence Natural polyphenols nationallicence Non-covalent interactions nationallicence Di Meo Florent Division of Theoretical Chemistry, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183, Linköping, Sweden aut Bayach Imene Laboratoire de Chimie des Substances Naturelles, Université de Limoges, 2 rue du Dr Marcland, F-87025, Limoges Cedex, France aut Trouillas Patrick INSERM UMR 850, Univ. Limoges, Faculté de Pharmacie, 2 rue du Dr Marcland, F-87025, Limoges, France aut Sancho-García Juan-Carlos Departamento de Química Física, Universidad de Alicante, Apartado de Correos 99, E-03080, Alicante, Spain aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-10 1610-2940 21:11<1 2015 21 894 https://doi.org/10.1007/s00894-015-2838-3 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2838-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Di Meo Florent Division of Theoretical Chemistry, Department of Physics, Chemistry and Biology (IFM), Linköping University, SE-58183, Linköping, Sweden aut NATIONALLICENCE 700 1- Bayach Imene Laboratoire de Chimie des Substances Naturelles, Université de Limoges, 2 rue du Dr Marcland, F-87025, Limoges Cedex, France aut NATIONALLICENCE 700 1- Trouillas Patrick INSERM UMR 850, Univ. Limoges, Faculté de Pharmacie, 2 rue du Dr Marcland, F-87025, Limoges, France aut NATIONALLICENCE 700 1- Sancho-García Juan-Carlos Departamento de Química Física, Universidad de Alicante, Apartado de Correos 99, E-03080, Alicante, Spain aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/11(2015-11-01), 1-10 1610-2940 21:11<1 2015 21 894