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A computational inspection of the dissociation energy of mid-sized organic dimers
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SYSNO ASEP 0557643 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název A computational inspection of the dissociation energy of mid-sized organic dimers Tvůrce(i) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCID
Czerneková, Vladimíra (FZU-D) ORCIDČíslo článku 204303 Zdroj.dok. Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 156, č. 20 (2022)Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova noncovalent interactions ; dissociation energy ; DFT-D Vědní obor RIV CD - Makromolekulární chemie Obor OECD Polymer science Vědní obor RIV – spolupráce Fyzikální ústav - Fyzikální chemie a teoretická chemie CEP GA20-01233S GA ČR - Grantová agentura ČR Výzkumná infrastruktura e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob
ELIXIR-CZ - 90047 - Ústav organické chemie a biochemie AV ČR, v. v. i.Způsob publikování Omezený přístup Institucionální podpora UMCH-V - RVO:61389013 ; FZU-D - RVO:68378271 UT WOS 000800402500001 EID SCOPUS 85131066587 DOI 10.1063/5.0093557 Anotace The gas-phase value of the dissociation energy (D0) is a key parameter employed in both experimental and theoretical descriptions of noncovalent complexes. The D0 data were obtained for a set of mid-sized organic dimers in their global minima which was located using geometry optimizations that applied ample basis sets together with either the conventional second-order Møller–Plesset (MP2) method or several dispersion-corrected density-functional theory (DFT-D) schemes. The harmonic vibrational zero-point (VZP) and deformation energies from the MP2 calculations were combined with electronic energies from the coupled cluster theory with singles, doubles, and iterative triples [CCSD(T)] extrapolated to the complete basis set (CBS) limit to estimate D0 with the aim of inspecting values that were most recently measured, and an analogous comparison was performed using the DFT-D data. In at least one case (namely, for the aniline⋯methane cluster), the D0 estimate that employed the CCSD(T)/CBS energies differed from experiment in the way that could not be explained by a possible deficiency in the VZP contribution. Curiously, one of the DFT-D schemes (namely, the B3LYP-D3/def2-QZVPPD) was able to reproduce all measured D0 values to within 1.0 kJ/mol from experimental error bars. These findings show the need for further measurements and computations of some of the complexes. In order to facilitate such studies, the physical nature of intermolecular interactions in the investigated dimers was analyzed by means of the DFT-based symmetry-adapted perturbation theory. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2023 Elektronická adresa https://aip.scitation.org/doi/10.1063/5.0093557
Počet záznamů: 1