Project T3 - Benchmarking under uncertainty
Benchmarking of reactivity in solution still stands as a grand challenge for theoretical chemistry. The many degrees of freedom involved, plus the uncertainty in many of the assumptions made in the community (e.g., thermochemistry equations from the gas phase, continuum model approximations to describe solute-solvent interactions,...) make this a many-step problem that requires particular attention and care when comparing to experiment. In the context of this project, one aims to maximise the amount of information from established data on chemical kinetics, facilitating the practice of benchmark. This, in turn, is used to critically assess quantum chemical protocols. The Mayr database of reactivity has been the basis for some of these studies.