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Campo DC | Valor | Idioma |
---|---|---|
dc.creator | Santos, Lucas de Azevedo | - |
dc.creator | Ramalho, Teodorico C. | - |
dc.creator | Hamlin, Trevor A. | - |
dc.creator | Bickelhaupt, Matthias | - |
dc.date.accessioned | 2022-01-13T01:54:25Z | - |
dc.date.available | 2022-01-13T01:54:25Z | - |
dc.date.issued | 2021-04-15 | - |
dc.identifier.citation | SANTOS, L. de A. et al. Chalcogen bonds: hierarchical benchmark and density functional theory performance study. Journal of Computational Chemistry, [S.l.], v. 42, n. 10, p. 688-698, Apr. 2021. DOI: 10.1002/jcc.26489. | pt_BR |
dc.identifier.uri | https://onlinelibrary.wiley.com/doi/10.1002/jcc.26489 | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/48823 | - |
dc.description.abstract | We 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. | pt_BR |
dc.language | en_US | pt_BR |
dc.publisher | Wiley | pt_BR |
dc.rights | restrictAccess | pt_BR |
dc.source | Journal of Computational Chemistry | pt_BR |
dc.subject | Benchmark study | pt_BR |
dc.subject | Chalcogen bonds | pt_BR |
dc.subject | Coupled-cluster | pt_BR |
dc.subject | Density functional calculations | pt_BR |
dc.subject | Noncovalent interactions | pt_BR |
dc.title | Chalcogen bonds: hierarchical benchmark and density functional theory performance study | pt_BR |
dc.type | Artigo | pt_BR |
Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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