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Proton affinities of pHBA and SA in neutral and various deprotonated forms, in water, based on DFT calculations at B3LYP/TZVP level. The labeling corresponds to the one used in Figure 1.
| pHBA | (e) | (f) | (g) | (h) |
| PA (eV) | — | 12.97 | 12.81 | 26.00 |
| SA | (i) | (j) | (k) | (l) |
| PA (eV) | — | 13.01 | 12.78 | 26.09 |
