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Title: Chalcogen bonds: hierarchical benchmark and density functional theory performance study
Keywords: Benchmark study
Chalcogen bonds
Density functional calculations
Noncovalent interactions
Issue Date: 15-Apr-2021
Publisher: Wiley
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.
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.
Appears in Collections:DQI - Artigos publicados em periódicos

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