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Values for EHOMO, ELUMO, GAP, global hardness (η) for the inhibitors (in vacuo/with solvent) and total energy stabilization by solvent effect (ΔEsolv).
| compound | EHOMO (eV) | ELUMO (eV) | GAP (eV) | η (eV) | ΔEsolv (eV) |
|---|---|---|---|---|---|
| 3 | −13.38/−8.59 | −7.90/−1.23 | 5.48/7.36 | 2.74/3.68 | −7.88 |
| 4 | −13.62/−8.64 | −7.97/−1.25 | 5.64/7.39 | 2.82/3.70 | −8.08 |
| 5 | −13.11/−8.50 | −7.96/−1.27 | 5.15/7.23 | 2.58/3.61 | −8.06 |
| 6 | −12.56/−8.33 | −7.94/−1.25 | 4.61/7.08 | 2.31/3.54 | −8.05 |
| 7 | −11.94/−7.78 | −7.92/−1.27 | 4.03/6.52 | 2.01/3.26 | −8.02 |
