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| inhibitors | EHomo (eV) | ELumo (eV) | ELH1 (eV) | ELH2 (eV) |
|---|---|---|---|---|
| compound 1 | –5.407 | –2.967 | 2.108 | 3.660 |
| compound 2 | –5.460 | –2.877 | 2.198 | 3.713 |
| compound 3 | –5.530 | –2.874 | 2.200 | 3.783 |
| compound 4 | –5.430 | –2.797 | 2.277 | 3.683 |
| iron | –5.075 | –1.747 |
