"6"^^ . "The accuracy of dispersion-corrected calculations (DFT-D2, DFT-D3 and DFT-NL) is assessed here, with large basis sets (def2-QZVP) to avoid incompleteness effects, for the most stable structure of a real-world polyphenol dimer chosen as an appropriate model. Natural polyphenols form such complexes with pi-stacking playing a key stabilizing role. Our benchmark calculations predict its existence favored by 22-24 kcal/mol with respect to the isolated monomers, mainly driven by both pi-pi and H-bonding interactions. The adequate comparison of lower-cost DFT-based methods allowed bracketing their expected accuracy. These results thus pave the way towards reliable studies of challenging aggregation processes of natural products."@en . "RIV/61989592:15310/13:33148405!RIV14-MSM-15310___" . "96295" . . "578" . "DFT; sets; analogs; energies; molecules; thermodynamics; accurate; approximate; noncovalent interactions; density-functional theory"@en . "15310" . . . "The accuracy of dispersion-corrected calculations (DFT-D2, DFT-D3 and DFT-NL) is assessed here, with large basis sets (def2-QZVP) to avoid incompleteness effects, for the most stable structure of a real-world polyphenol dimer chosen as an appropriate model. Natural polyphenols form such complexes with pi-stacking playing a key stabilizing role. Our benchmark calculations predict its existence favored by 22-24 kcal/mol with respect to the isolated monomers, mainly driven by both pi-pi and H-bonding interactions. The adequate comparison of lower-cost DFT-based methods allowed bracketing their expected accuracy. These results thus pave the way towards reliable studies of challenging aggregation processes of natural products." . . . . "Trouillas, Patrick" . "0009-2614" . "[5FDA815772EC]" . . "1"^^ . . "RIV/61989592:15310/13:33148405" . "Chemical Physics Letters" . . "http://www.sciencedirect.com/science/article/pii/S0009261413007331" . "NL - Nizozemsko" . "Di Meo, Florent" . . "000321560000022" . "pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods"@en . "Sancho-Garcia, Juan C" . "pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods"@en . . . "P(ED2.1.00/03.0058)" . . "5"^^ . "pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods" . . "Bayach, Imene" . "pi-Stacked polyphenolic dimers: A case study using dispersion-corrected methods" . . . "10.1016/j.cplett.2013.05.064" . . "Weber, Jean-Frederic F" . . . "JUL 18 2013" . . . "Trouillas, Patrick" . .