Table 7 Quantum mechanical characteristics of BM-01.
Inhibitor | Ehomo (ev) | Elumo (ev) | ∆E (eV) | µ (Debye) | η (eV) | σ (eV−1) | χ | ΔN |
|---|---|---|---|---|---|---|---|---|
BM-01 | − 5.2808 | − 1.5248 | 3.7560 | 3.850 | 1.878 | 0.532 | 3.403 | 0.9577 |
BM-01(+) | − 6.817 | − 2.9718 | 3.8458 | 6.410 | 1.923 | 0.520 | 4.895 | 0.5474 |
Inhibitor | Ehomo (ev) | Elumo (ev) | ∆E (eV) | µ (Debye) | η (eV) | σ (eV−1) | χ | ΔN |
|---|---|---|---|---|---|---|---|---|
BM-01 | − 5.2808 | − 1.5248 | 3.7560 | 3.850 | 1.878 | 0.532 | 3.403 | 0.9577 |
BM-01(+) | − 6.817 | − 2.9718 | 3.8458 | 6.410 | 1.923 | 0.520 | 4.895 | 0.5474 |
