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.

Departamento de Química Física Universidad de Alicante Apartado de Correos 99 E 03080 Alicante Spain

Division of Theoretical Chemistry Department of Physics Chemistry and Biology Linköping University SE 58183 Linköping Sweden

INSERM UMR 850 Univ Limoges Faculté de Pharmacie 2 rue du Dr Marcland F 87025 Limoges France

Laboratoire de Chimie des Substances Naturelles Université de Limoges 2 rue du Dr Marcland F 87025 Limoges Cedex France

Regional Centre of Advanced Technologies and Materials Department of Physical Chemistry Faculty of Science Palacký University of Olomouc tr 17 listopadu 771 46 Olomouc Czech Republic

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