A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

We present the GMTKN55 benchmark database for general main group thermochemistry, kinetics and noncovalent interactions. Compared to its popular predecessor GMTKN30 [Goerigk and Grimme J. Chem. Theory Comput., 2011, 7, 291], it allows assessment across a larger variety of chemical problems-with 13 new benchmark sets being presented for the first time-and it also provides reference values of significantly higher quality for most sets. GMTKN55 comprises 1505 relative energies based on 2462 single-point calculations and it is accessible to the user community via a dedicated website. Herein, we demonstrate the importance of better reference values, and we re-emphasise the need for London-dispersion corrections in…

• NC
  National Computational Infrastructure
• AG
  Australian Government
• DF
  Deutsche Forschungsgemeinschaft
• GW
  Gottfried Wilhelm Leibniz Universität Hannover
• AR
  Australian Research Council

  Award: DE140100550
• L
  Leibniz-Gemeinschaft
• NC
  National Cancer Institute