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Comparison of calculated ionization energy and experimental reduction potential.
| Ionization energy (eV)a |
Reduction potentialb (mV) |
|
|---|---|---|
| WT | 0.66 | −77 |
| WT_2water | 1.03 | |
| C42S | 0.41 | −273 |
| C42S_2water | 0.89 | |
| C39S | 0.48 | ~−180 |
| C6S | 0.59 | −170 |
Ionization energy is calculated by subtracting the energy of the optimized reduced state from the energy of the optimized oxidized state.
Against NHE (Normal Hydrogen Electrode).
