Calculations of interaction energies of noncovalent interactions in small basis sets are affected by the basis set superposition error and dispersion-corrected DFT-D methods and are thus usually parametrized only for triple-ζ and larger basis sets. Nevertheless, some smaller basis sets could also perform well. Among many combinations tested, we obtained excellent results with the DZVP-DFT basis and newly parametrized D3 dispersion correction. The accuracy of interaction energies and geometries is close to significantly more expensive calculations.

Department of Chemistry Institute for Quantum Science and Technology and Centre for Molecular Simulation University of Calgary 2500 University Drive NW Calgary Alberta T2N 1N4 Canada

Institute of Organic Chemistry and Biochemistry Czech Academy of Sciences 166 10 Prague Czech Republic

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