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I want to calculate the redox potential for a molecule in water. I found a got tutorial at 1. I tried to understand the example. But I got a problem with the unit at the end. The have an result for the Gibbs Energy in solvation for the redox -532680, but I am not sure if it is in Volt or Hartree. And the last step of the calculation is also not clear to me. Can someone explain it?

[1]Tutorial on Ab Initio Redox Potential Calculations

Edit: Yes the tutorial said it is all in Hartree but at the end, the value is in Volt.

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Unfortunately, not able to comment yet, but J. Phys. Chem. A 2009, 113, 6745. is a nice reference, especially if you are interested in metal complexes, which your example seems to deal with.

Some key points:

  • You can profit from error cancelations by referencing against calculations for a system like Fc/Fc+.
  • You usually find a systematic error for a particular DFT method. Hence, if you have known standard reduction potentials for similar systems, you could use them for a linear fit.
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As far as I know, Gaussian outputs energy in Hartrees if other is not stated explictly.

Also the tutorial says:

The values obtained in Gaussian forthis exercise are in Hartree.

So, I think it should be in Hartrees.

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  • $\begingroup$ This is what I thought as well. But they compare it to a similar value but the unit ist Volt. $\endgroup$
    – Andrea
    Feb 2 at 10:59

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