I’m working on calculating the redox potential of benzophenone using DFT to compare with cyclic voltammetry data. Despite expecting a negative potential for reduction, my results consistently show a positive value.

I’ve tried different basis sets and solvation models (CPCM and SMD), but the issue persists. Does anyone know of a source that explains the exact method for extracting redox potentials from Gaussian output files?

If anyone with experience in computational redox potential calculations could review my setup or share insights, it would be greatly appreciated.

Thank you!