| dc.creator | Santos, Lucas de Azevedo | |
| dc.creator | Ramalho, Teodorico C. | |
| dc.creator | Hamlin, Trevor A. | |
| dc.creator | Bickelhaupt, Matthias | |
| dc.date | 2022-01-13T01:54:25Z | |
| dc.date | 2022-01-13T01:54:25Z | |
| dc.date | 2021-04-15 | |
| dc.date.accessioned | 2023-09-28T20:08:06Z | |
| dc.date.available | 2023-09-28T20:08:06Z | |
| dc.identifier | 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. | |
| dc.identifier | https://onlinelibrary.wiley.com/doi/10.1002/jcc.26489 | |
| dc.identifier | http://repositorio.ufla.br/jspui/handle/1/48823 | |
| dc.identifier.uri | https://repositorioslatinoamericanos.uchile.cl/handle/2250/9045274 | |
| dc.description | 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. | |
| dc.language | en_US | |
| dc.publisher | Wiley | |
| dc.rights | restrictAccess | |
| dc.source | Journal of Computational Chemistry | |
| dc.subject | Benchmark study | |
| dc.subject | Chalcogen bonds | |
| dc.subject | Coupled-cluster | |
| dc.subject | Density functional calculations | |
| dc.subject | Noncovalent interactions | |
| dc.title | Chalcogen bonds: hierarchical benchmark and density functional theory performance study | |
| dc.type | Artigo | |
