Reliable dimerization energies for modeling of supramolecular junctions

0580115 - ÚMCH 2025 RIV CH eng J - Článek v odborném periodiku
Czernek, Jiří - Brus, Jiří
Reliable dimerization energies for modeling of supramolecular junctions.
International Journal of Molecular Sciences. Roč. 25, č. 1 (2024), č. článku 602. E-ISSN 1422-0067
Grant CEP: GA ČR(CZ) GA23-05293S
Institucionální podpora: RVO:61389013
Klíčová slova: noncovalent interactions * supramolecular junctions * interaction energy
Obor OECD: Physical chemistry
Impakt faktor: 5.6, rok: 2022
Způsob publikování: Open access
https://www.mdpi.com/1422-0067/25/1/602

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.
Trvalý link: https://hdl.handle.net/11104/0350061