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Dataset of noncovalent intermolecular interaction energy curves for 24 small highspin open-shell dimers.

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cris.lastimport.scopus2024-02-12T20:04:36Z
dc.abstract.enWe introduce a dataset of 24 interaction energy curves of open-shell noncovalent dimers, referred to as the O24 × 5 dataset. The dataset consists of high-spin dimers up to 11 atoms selected to assure diversity with respect to interaction types: dispersion, electrostatics, and induction. The benchmark interaction energies are obtained at the restricted open-shell CCSD(T) level of theory with complete basis set extrapolation (from aug-cc-pVQZ to aug-cc-pV5Z). We have analyzed the performance of selected wave function methods MP2, CCSD, and CCSD(T) as well as the F12a and F12b variants of coupled-cluster theory. In addition, we have tested dispersion-corrected density functional theory methods based on the PBE exchange-correlation model. The O24 × 5 dataset is a challenge to approximate methods due to the wide range of interaction energy strengths it spans. For the dispersion-dominated and mixed-type subsets, any tested method that does not include the triples contribution yields errors on the order of tens of percent. The electrostatic subset is less demanding with errors that are typically an order of magnitude smaller than the mixed and dispersion-dominated subsets.
dc.affiliationUniwersytet Warszawski
dc.contributor.authorŻuchowski, Piotr S.
dc.contributor.authorMadajczyk, Katarzyna
dc.contributor.authorBrzȩk, Filip
dc.contributor.authorKȩdziera, Dariusz
dc.contributor.authorModrzejewski, Marcin
dc.contributor.authorHapka, Michał
dc.contributor.authorRajchel, Łukasz
dc.date.accessioned2024-01-24T21:17:21Z
dc.date.available2024-01-24T21:17:21Z
dc.date.copyright2021-05-18
dc.date.issued2021
dc.description.accesstimeAT_PUBLICATION
dc.description.financePublikacja bezkosztowa
dc.description.number13
dc.description.versionFINAL_PUBLISHED
dc.description.volume154
dc.identifier.doi10.1063/5.0043793
dc.identifier.issn0021-9606
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/104340
dc.identifier.weblinkhttps://aip.scitation.org/doi/full/10.1063/5.0043793
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofJournal of Chemical Physics
dc.relation.pagesArt. no. 134106 S. 1-13
dc.rightsOther
dc.sciencecloudnosend
dc.titleDataset of noncovalent intermolecular interaction energy curves for 24 small highspin open-shell dimers.
dc.typeJournalArticle
dspace.entity.typePublication