The new GMTKN55 database and one of the largest DFT benchmark studies

We are proud to announce publication of our new GMTKN55 database for general main-group thermochemistry, kinetics and non-covalent interations, which we used to assess nearly 220 dispersion-corrected and -uncorrected Density Functional Theory (DFT) approximations.

DFT ­— a methodology that has been acknowledged with the Nobel Prize in Chemistry in 1998 — has become the most important tool for chemists to study chemical systems computationally. While being used by thousands worldwide on an every-day basis, it also has its disadvantages, for instance, hundreds of variations of DFT exist that all differ in reliability, which therefore leads to confusion within the user community.

A recent study by us — in collaboration with the Grimme group in Germany — provides guidelines to navigate through this plethora of methods. We present a large database to assess a method’s accuracy, which we used in one the largest DFT assessment studies to provide clear guidelines to the method user and to eliminate popular misconceptions in this area. Our recommendations are the result of a project that lasted nearly three years and required about 2 million CPU hours on high-performance computing clusters.

We hope that the reported findings will influence the way chemists carry out computational DFT studies in the future and that GMTKN55 will be adopted as a new standard for the assessment and development of electronic-structure methods.

Our article was published in Physical Chemistry Chemical Physics, and can be found here.

The GMTKN55 database itself can be accessed here.