| 9:17:45 AM PST - Wed, Dec 19th 2018 |
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| First, I need calibrate it using published experimental data or theoretical results. I find the calculated average reorganization energies of hydroquinone oxidation and the corresponding reduction state in the situation of electrode plus double layer and an ionic aprotic solution, the sole environment chosen for now, is only around 0.09 eV deviating from the outer sphere one obtained with a different method in a published paper in 2004, one of whose author was at EMSL then, using Gaussian98, with the same functional, i.e., B3LYP in the VMN3 case in GAMESS without TDA, although the solvent there may be different from what I have tested. Perhaps the new module is more accurate in some cases.
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