Parameters | Inhibitors | ||||
HL1 | HL2 | HL3 | HL4 | HL5 | |
IP (eV) | 7.435 | 7.738 | 7.235 | 7.202 | 7.481 |
EA (eV) | 0.574 | 1.632 | 0.725 | 0.454 | 0.649 |
χ (eV) | 4.004 | 4.685 | 3.980 | 3.828 | 4.065 |
η (eV) | 3.430 | 3.053 | 3.255 | 3.374 | 3.416 |
S (eV−1) | 0.292 | 0.328 | 0.307 | 0.296 | 0.293 |
∆N | 0.775 | −0.618 | 0.488 | 0.763 | 0.367 |
∆ψ | −0.00555 | −0.01343 | −0.00691 | −0.01514 | −0.00338 |
μ (Debye) | 4.689 | 4.114 | 9.062 | 5.168 | 3.788 |
ω (eV) | 27.504 | 33.499 | 25.778 | 24.717 | 28.218 |
TE (Eh) | −1049.600 | −1253.674 | −1163.847 | −1124.665 | −1148.661 |