Skip to main content
  • Poster presentation
  • Open access
  • Published:

Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions

The accuracy of non-local van der Waals density functional [1] is tested for the thermochemical properties of 1200+ atoms and molecules in the GMTKN30 database. Five (hybrid)GGA functionals are augmented by the non-local (NL) part of the VV10 functional. The widely used atom-pair wise dispersion correction DFT-D3 [2] is considered for comparison. The addition of the NL dispersion energy definitely improves the results of all tested short-range functionals. Based on little empiricism and basic physical insight, DFT-NL can be recommended as robust electronic structure method.

For more detailed insight into non-covalent bonding, potential energy curves [3] for five complexes with weak to medium strong hydrogen bonds have been computed with dispersion corrected DFT methods VV10, DFT-D3 and vdW-DF2 [4]. All dispersion corrected methods perform reasonably well for these hydrogen bonds. For the fluorinated complexes, the VV10 method gives remarkably good results. The vdW-DF2 method yields good interaction energies similar to the other methods, but fails to provide accurate equilibrium separations. For large-scale applications we can recommend DFT-D3 based structure optimizations with subsequent checking of interaction energies by single-point VV10 computations.


  1. Vydrov OA, van Voorhis T: . J Chem Phys. 2010, 133: 244103-10.1063/1.3521275.

    Article  Google Scholar 

  2. Grimme S, Antony J, Ehrlich S, Krieg H: . J Chem Phys. 2010, 132: 154104-10.1063/1.3382344.

    Article  Google Scholar 

  3. Hujo W, Grimme S: . Phys Chem Chem Phys. 2011, 13: 13942-

    Article  CAS  Google Scholar 

  4. Lee K, Murray ED, Kong L, Lundqvist BI, Langreth DC: . Phys Rev B. 2010, 82: 081101-

    Article  Google Scholar 

Download references

Author information

Authors and Affiliations


Rights and permissions

Open Access This article is distributed under the terms of the Creative Commons Attribution 2.0 International License (, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Reprints and permissions

About this article

Cite this article

Hujo, W., Grimme, S. Performance of dispersion-corrected density functional theory for thermochemistry and non-covalent interactions. J Cheminform 4 (Suppl 1), P56 (2012).

Download citation

  • Published:

  • DOI: