Performance of the van der Waals Density Functional VV10 and (hybrid)GGA Variants for Thermochemistry and Noncovalent Interactions
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Updated: Mar 29, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Waldemar Hujo1, Stefan Grimme1
1Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Universität Bonn , Beringstr. 4, D-53115 Bonn, Germany.
Abstract:
The nonlocal van der Waals density functional VV10 (Vydrov, O. A.; Van Voorhis, T. J. Chem. Phys.2010, 133, 244103) is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database in order to assess its global accuracy. Five GGA and hybrid functionals in unmodified form are augmented by the nonlocal (NL) part of the VV10 functional (one parameter adjusted). The addition of the NL dispersion energy definitely improves the results of all tested functionals. On the basis of little empiricism and basic physical insight, DFT-NL can be recommended as a fully electronic, robust electronic structure method.
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