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 are asked to submit either computed structures and energies of the involved species and/or theoretical rate constants for the comparison to experimental kinetic data. The results of the challenge will be published in a joint manuscript.
The test reactions which compose the challenge can be viewed here:
Training data is also provided. Follow the link below:
The challenge will officially start on the 01.05.2022. The submission deadline is 15.09.2022