|Fe-MAN (Ferrates – Microkinetic Assessment of Numerical quantum chemistry) challenges the predictive superpowers of computational microkinetics for the protonation reaction of trisarylferrates with alcohols in the gas phase. Participants were asked to submit either computed structures and energies of the involved species and/or theoretical rate constants for the comparison to experimental kinetic data.|
You can find all informations about the contest at the qmbench website.
The deadline for submissions was 15.09.2022.
|Our blind challenge HyDRA (Hydrate Donor Redshift Anticipation) focused on computational vibrational spectroscopy. You can find all informations about the contest at the qmbench website.|
A publication is also available detailing the rules and some of the thought process that went into the selection of training and test sets.
The deadline for submissions was 23.02.2022.