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Quantum chemical parameters.
| Methylimidazole | Adenine | Salicylaldoxime | |
|---|---|---|---|
| EHOMO, eV | −9.221 | −9.162 | −9.218 |
| ELUMO, eV | 0.730 | −0.705 | −0.534 |
| ΔE, eV | 9.951 | 8.457 | 8.684 |
| μ, D | 3.63678763 | 5.89602736 | 1.95167390 |
| I, eV | 9.221493712 | 9.162334824 | 9.21847318 |
| A, eV | −0.73009796 | 0.705416676 | −0.533600108 |
| χ, eV | 4.245697876 | 4.93387575 | 4.342436536 |
| η, eV | 4.975795836 | 4.228459074 | 4.876036644 |
| ΔNmax | 0.426635056 | 0.583412971 | 0.445283419 |
