Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions

0558517 - ÚOCHB 2023 RIV GB eng J - Journal Article
Kříž, Kristian - Řezáč, Jan
Non-covalent interactions atlas benchmark data sets 4: σ-hole interactions.
Physical Chemistry Chemical Physics. Roč. 24, č. 24 (2022), s. 14794-14804. ISSN 1463-9076. E-ISSN 1463-9084
R&D Projects: GA ČR(CZ) GA19-13905S; GA MŠMT(CZ) EF16_019/0000729
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:61388963
Keywords : consistent basis sets * density-functional thermochemistry * generalized gradient approximation
OECD category: Physical chemistry
Impact factor: 3.3, year: 2022
Method of publishing: Limited access
https://doi.org/10.1039/D2CP01600A

The SH250x10 dataset presented here extends the Non-Covalent Interactions Atlas database (https://www.nciatlas.org) to complexes bound by sigma-hole interactions halogen, chalcogen and pnictogen bonds. It comprises 250 complexes where Cl, Br, I, S, Se, P and As interact with diverse electron donors. An accurate CCSD(T)/CBS benchmark is provided for ten points along a dissociation curve of each complex. The SH250x10 set is used in testing a wide variety of DFT functionals and semiempirical quantum-mechanical methods. In DFT calculations, the new data set exposes large errors of some functionals related to exaggerated charge transfer. The size and diversity of the data set have also been exploited in the reparametrization of a halogen-bond correction for the PM6 semiempirical method.
Permanent Link: http://hdl.handle.net/11104/0332153