Theoretical and Computational Chemistry

Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space

Authors

  • Jan Řezáč Institute of Organic Chemistry and Biochemistry

Abstract

The Non-Covalent Interactions Atlas (www.nciatlas.org) has been extended with two data sets of benchmark interaction energies in complexes dominated by London dispersion. The D1200 data set of equilibrium geometries provides a thorough sampling of an extended chemical space, while the D442×10 set features dissociation curves for selected complexes. In total, they provide 5,178 new CCSD(T)/CBS data points of the highest quality. The new data have been combined with previous NCIA data sets in a comprehensive test of dispersion-corrected DFT methods, identifying the ones that achieve high accuracy in all types of non-covalent interactions in a broad chemical space. Additional tests of dispersion-corrected MP2 and semiempirical QM methods are also reported.

Content

Thumbnail image of ncia_dispersion.pdf

Supplementary material

Thumbnail image of NCIA_SI_package.zip
Supporting information for paper Non-Covalent Interactions Atlas Benchmark Data Sets 5: London Dispersion in an Extended Chemical Space
Benchmark data sets described in the paper - geometries of the complexes, tables of benchmark data and other calculations discussed in the paper

Supplementary weblinks

Non-Covalent Interactions Atlas website
Browse and download the NCIA data sets.
Non-Covalent Interactions Atlas data sets on GitHub
Up to date files for the NCIA data sets