Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts

0541366 - ÚOCHB 2022 RIV US eng J - Journal Article
Kříž, Kristian - Nováček, M. - Řezáč, Jan
Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts.
Journal of Chemical Theory and Computation. Roč. 17, č. 3 (2021), s. 1548-1561. ISSN 1549-9618. E-ISSN 1549-9626
R&D Projects: GA ČR(CZ) GA19-13905S; GA MŠMT(CZ) EF16_019/0000729
Institutional support: RVO:61388963
Keywords : non-covalent interactions * benchmark data set * CCSD(T) * repulsive contacts * Pauli repulsion
OECD category: Physical chemistry
Impact factor: 6.578, year: 2021
Method of publishing: Limited access
https://doi.org/10.1021/acs.jctc.0c01341

The new R739×5 data set from the Non-Covalent Interactions Atlas series (www.nciatlas.org) focuses on repulsive contacts in molecular complexes, covering organic molecules, sulfur, phosphorus, halogens, and noble gases. Information on the repulsive parts of the potential energy surface is crucial for the development of robust empirically parametrized computational methods. We use the new data set of highly accurate CCSD(T)/CBS interaction energies to test selected density functional theory (DFT) and semiempirical quantum-mechanical methods. The double-hybrid functionals were the best performing, with the revDSD-PBEP86-D3 being the most accurate DFT method, followed by the range-separated ωB97X functionals. Out of semiempirical methods, GFN2-xTB yielded the best results. On the example of the PM6 method, we analyze the source of error and its relation to the difficulties in the description of conformational energies, and we also devise an immediately applicable correction that fixes the most serious uncorrected issues previously encountered in practical calculations.
Permanent Link: http://hdl.handle.net/11104/0318928