Chalcogen bonds: hierarchical benchmark and density functional theory performance study

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorSantos, Lucas de Azevedo-
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorHamlin, Trevor A.-
Autor(es): dc.creatorBickelhaupt, Matthias-
Data de aceite: dc.date.accessioned2026-02-09T11:23:38Z-
Data de disponibilização: dc.date.available2026-02-09T11:23:38Z-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2022-01-12-
Data de envio: dc.date.issued2021-04-15-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/48823-
Fonte completa do material: dc.identifierhttps://onlinelibrary.wiley.com/doi/10.1002/jcc.26489-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1139916-
Descrição: dc.descriptionWe have performed a hierarchical ab initio benchmark and DFT performance study of D2Ch•••A− chalcogen bonds (Ch = S, Se; D, A = F, Cl). The ab initio benchmark study is based on a series of ZORA-relativistic quantum chemical methods [HF, MP2, CCSD, CCSD(T)], and all-electron relativistically contracted variants of Karlsruhe basis sets (ZORA-def2-SVP, ZORA-def2-TZVPP, ZORA-def2-QZVPP) with and without diffuse functions. The highest-level ZORA-CCSD(T)/ma-ZORA-def2-QZVPP counterpoise-corrected complexation energies (ΔECPC) are converged within 1.1–3.4 kcal mol−1 and 1.5–3.1 kcal mol−1 with respect to the method and basis set, respectively. Next, we used the ZORA-CCSD(T)/ma-ZORA-def2-QZVPP (ΔECPC) as reference data for analyzing the performance of 13 different ZORA-relativistic DFT approaches in combination with the Slater-type QZ4P basis set. We find that the three-best performing functionals are M06-2X, B3LYP, and M06, with mean absolute errors (MAE) of 4.1, 4.2, and 4.3 kcal mol−1, respectively. The MAE for BLYP-D3(BJ) and PBE amount to 8.5 and 9.3 kcal mol−1, respectively.-
Idioma: dc.languageen-
Publicador: dc.publisherWiley-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Computational Chemistry-
Palavras-chave: dc.subjectBenchmark study-
Palavras-chave: dc.subjectChalcogen bonds-
Palavras-chave: dc.subjectCoupled-cluster-
Palavras-chave: dc.subjectDensity functional calculations-
Palavras-chave: dc.subjectNoncovalent interactions-
Título: dc.titleChalcogen bonds: hierarchical benchmark and density functional theory performance study-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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