Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study.

ABSTRACT: We have performed a hierarchical ab initio benchmark and DFT performance study of D₂ Ch•••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 (ΔE_CPC ) 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 (ΔE_CPC ) as reference data for analyz

SUBMITTER: de Azevedo Santos L 

PROVIDER: S-EPMC7986859 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature