These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
2 files

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

submitted on 18.12.2020, 09:40 and posted on 21.12.2020, 07:14 by Kristian Kříž, Martin Nováček, Jan Řezáč
The new R739×5 data set from the Non-Covalent Interactions Atlas series ( 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 existing DFT and semiempirical quantum-mechanical methods. On the example of the PM6 method, we analyze the source of the 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.


Czech Science Foundation, grant 19-13905S

European Regional Development Fund, project Chem-BioDrug, No. CZ.02.1.01/0.0/0.0/16 019/0000729

Institute of Organic Chemistry and Biochemistry AS CR, Research Project RVO 61388963

IT4Innovations National Supercomputing Center, LM2015070


Email Address of Submitting Author


Institute of Organic Chemistry and Biochemistry AS CR


Czech Republic

ORCID For Submitting Author


Declaration of Conflict of Interest

No Conflict of Interest to declare