Below you will find the 5 reactions featured in the Fe-MAN challenge. The [Fe(Mes)3]- complex has been confirmed to be in a high-spin state (spectroscopic measurements). To the best of our knowledge, the other systems should also be Fe(II) high-spin.
The challenge is to:
- Compute the geometries for the reactants, pre-reactant and transition state and provide for each:
- Geometry in xyz format (follow the file format described here)
- Electronic energy
- Zero-point vibrational energy
- Vibrational frequencies
- Provide the rate constants for the reactions at 310K.
For reference, consult the Training systems page. In the example provided there, the reactants, pre-transition and transition states are signalled as 1, 2 and TS 2-3 respectively. An online form for the submission of the data will soon be made available.