The GMTKN55 database
GMTKN55, a database for general-main group thermochemistry, kinetics and noncovalent interactions for the assessment of electronic-structure methods. Our three papers combined constitute one of the most comprehensive and largest DFT benchmark study.
The database itself can be accessed throug this external link.
The GMTKN55 paper, incl. the large DFT benchmark study, can be found here free of charge.
Our first update analysing double-hybrid DFT can be found here.
Our second update testing the (ω)B97M/X-V functionals and introducing their DFT-D3 variants can be found here.
An update including range-separated double hybrids, has been published here.
Our current recommendations based on the analysis >350 dispersion-corrected and -uncorrected density functional approximations, including the new DFT-D4 variants of the (ω)B97M/-V functionals, can be found here.
Our account for non-experts and students new to the field can be found here. Therein, we also comment on the performance of popular methods identified in the annual DFT poll.
The Goerigk Research Group
- About Our Research
- Research Group