Table 6 Comparison of frontier orbital energies, electronegativity, hardness and softness of compounds (1–6)
| Parameter/compound |
 (1) |
 (2) |
 (3) |
 (4) |
 (5) |
 (6) |
|---|---|---|---|---|---|---|
| Present Study | [54] | [25] | [55] | [54] | [55] | |
| EHOMO | − 6.1148 | − 5.8849 | − 5.4942 | − 5.864 | − 5.9649 | − 5.989 |
| ELUMO | − 2.8763 | − 1.9700 | − 1.5863 | − 1.882 | − 2.0568 | − 2.170 |
| ∆E | 3.2385 | 3.9149 | 3.9079 | 3.982 | 3.9081 | 3.819 |
| I (eV) | 6.1148 | 5.8849 | 5.4942 | 5.864 | 5.9649 | 5.989 |
| A (eV) | 2.8763 | 1.9700 | 1.5863 | 1.1882 | 2.0568 | 2.170 |
| χ (eV) | 4.4955 | 3.9274 | 3.5402 | 3.873 | 4.0109 | 4.0795 |
| η (eV) | 1.6192 | 1.9574 | 1.9539 | 1.911 | 1.9541 | 1.9095 |
| S (eV) −1 | 0.3088 | 0.2543 | 0.2559 | 0.2511 | 0.2559 | 0.2618 |
| Μ | − 4.4955 | − 3.9274 | − 3.5402 | − 3.873 | − 4.0109 | − 4.0795 |