Fe-MAN Challenge
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:
This challenge has been partly funded by the NFDI4Chem consortium.
