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B3LYP/6-311G++(2d,2p) free energy (G), relative free energy (ΔG) and ΔE(inh-Fe) of protonation process.
| G(a.u.)a | ΔG(kcal/mol) | ΔE(inh-Fe) (eV) | |
|---|---|---|---|
| SSBO + 4H+ | −376.3758116 | −15.125 | − |
| SSBOH+ | −367.3999148 | - | 7.314 |
| SSBM + 4H+ | −478.1817865 | −22.004 | − |
| SSBMH+ | −478.2168521 | −18.984 | 6.317 |
| SSBP + 4H+ | −590.4718576 | −18.984 | − |
| SSBPH+ | −590.5021105 | - | 6.681 |
1u.a. = 627.509 kcal/mol.
