Dear Vedi,

Yes you can using MP2 or DFT. MP2 will be more accurate however, it is time  consuming.

Attached please find a publication on calculating redox potential using DFT.

Hoping this will be helpful,

Rafik

Hello,

To calculate potential oxidation you can use the methods of open shell:

# opt Ub3lyp/6-31G(d)

1   2

are you already work with G09?

For Amy

Could you tell ме please, how can be calculated the free energy of the electron in gas phase and in solution? It's directly connected to the oxidation potential calculation!

Velkov, WHeb you do frequency calculation you will thermochemistry parameters at the end of the your output file. There you can see Free energy values.