Non-Covalent Interactions Atlas benchmark data sets 5: London dispersion in an extended chemical space

Literature Information

Publication Date 2022-06-06
DOI 10.1039/D2CP01602H
Impact Factor 3.676
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Abstract

The Non-Covalent Interactions Atlas (https://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 5178 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.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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