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Reliable dimerization energies for modeling of supramolecular junctions
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SYSNO ASEP 0580115 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Reliable dimerization energies for modeling of supramolecular junctions Tvůrce(i) Czernek, Jiří (UMCH-V) RID
Brus, Jiří (UMCH-V) RID, ORCIDČíslo článku 602 Zdroj.dok. International Journal of Molecular Sciences. - : MDPI
Roč. 25, č. 1 (2024)Poč.str. 14 s. Jazyk dok. eng - angličtina Země vyd. CH - Švýcarsko Klíč. slova noncovalent interactions ; supramolecular junctions ; interaction energy Vědní obor RIV CF - Fyzikální chemie a teoretická chemie Obor OECD Physical chemistry CEP GA23-05293S GA ČR - Grantová agentura ČR Způsob publikování Open access Institucionální podpora UMCH-V - RVO:61389013 UT WOS 001140538500001 EID SCOPUS 85181943030 DOI 10.3390/ijms25010602 Anotace Accurate estimates of intermolecular interaction energy, ΔE, are crucial for modeling the properties of organic electronic materials and many other systems. For a diverse set of 50 dimers comprising up to 50 atoms (Set50-50, with 7 of its members being models of single-stacking junctions), benchmark ΔE data were compiled. They were obtained by the focal-point strategy, which involves computations using the canonical variant of the coupled cluster theory with singles, doubles, and perturbative triples [CCSD(T)] performed while applying a large basis set, along with extrapolations of the respective energy components to the complete basis set (CBS) limit. The resulting ΔE data were used to gauge the performance for the Set50-50 of several density-functional theory (DFT)-based approaches, and of one of the localized variants of the CCSD(T) method. This evaluation revealed that (1) the proposed “silver standard” approach, which employs the localized CCSD(T) method and CBS extrapolations, can be expected to provide accuracy better than two kJ/mol for absolute values of ΔE, and (2) from among the DFT techniques, computationally by far the cheapest approach (termed “ωB97X-3c/vDZP” by its authors) performed remarkably well. These findings are directly applicable in cost-effective yet reliable searches of the potential energy surfaces of noncovalent complexes. Pracoviště Ústav makromolekulární chemie Kontakt Eva Čechová, cechova@imc.cas.cz ; Tel.: 296 809 358 Rok sběru 2025 Elektronická adresa https://www.mdpi.com/1422-0067/25/1/602
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