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Different values of QCD of neutral and protonated molecules.
| Inhibitors |
NSQN |
CSQN |
||
|---|---|---|---|---|
| Formes | Neutral | Protonated | Neutral | Protonated |
| Descriptors | ||||
| EHOMO(eV) | -4.996 | -5.688 | -5.820 | -6.572 |
| ELUMO(eV) | -2.473 | -3.810 | -2.198 | -3.340 |
| ΔEgap(eV) | 2.523 | 1.878 | 3.622 | 3.232 |
| (χ (eV) | 3.7345 | 4.749 | 4.009 | 4.956 |
| (η (eV) | 1.2615 | 0.939 | 1.811 | 1.616 |
| ΔN110 | 0.430 | 0.038 | 0.224 | -0.042 |
