Reliable dimerization energies for modeling of supramolecular junctions

Result code in IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61389013%3A_____%2F24%3A00580115" target="_blank" >RIV/61389013:_____/24:00580115 - isvavai.cz</a>

Result on the web

<a href="https://www.mdpi.com/1422-0067/25/1/602" target="_blank" >https://www.mdpi.com/1422-0067/25/1/602</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/ijms25010602" target="_blank" >10.3390/ijms25010602</a>

Result language

angličtina

Original language name

Reliable dimerization energies for modeling of supramolecular junctions

Original language description

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.

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

10403 - Physical chemistry

Project

<a href="/en/project/GA23-05293S" target="_blank" >GA23-05293S: Pushing the limits of complexity in solving crystal structures using a combination of XRPD and ssNMR</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2024

Confidentiality

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Name of the periodical

International Journal of Molecular Sciences

ISSN

1661-6596

e-ISSN

1422-0067

Volume of the periodical

25

Issue of the periodical within the volume

1

Country of publishing house

CH - SWITZERLAND

Number of pages

14

Pages from-to

602

UT code for WoS article

001140538500001

EID of the result in the Scopus database

2-s2.0-85181943030