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

21 December 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


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.


non-covalent interactions
benchmark data sets
semiempiric quantum chemical calculation methods
Pauli repulsion

Supplementary materials

NCIA Repulsion dataset 2020 SI

Supplementary weblinks


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