Training systems

Below one will find data for use in training of different procedures for the challenge.

Zincates

To get a better idea about the planned blind challenge, we recommend reading https://doi.org/10.1021/acs.jpca.1c08964 which details a similar set of reactions, the only difference being the choice of metal (Zn instead of Fe). Experimental rate constants are provided in the publication or can alternatively be downloaded here. Also included in the publication are high-level calculations for the full reaction profiles which can be as well used as reference (depending on the method of choice). The files used in these calculations (xyz, inputs and output files) can be downloaded at https://doi.org/10.25625/75C01M.

Ferrate training reaction

Given that the computation of the reaction with a Fe(II) center can be a much harder task (due to partial multireference character), we provide data for one reaction so that the participants can trial different procedures:

which has the same set of stationary points as the zincates reactions:

Our best estimates are a reaction rate of (2.2 ± 0.2) x 10⁻¹¹cm³s⁻¹ and an enthalpy at 0K ΔH(1→TS 2-3)=-30±4 kJ mol^-1. Spectroscopy data of related compounds reveal that the Fe(II) complex is in a high-spin state.