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The HOMO-LUMO details of ligands.
| Sr No. | Ligands | Energy Value (eV) |
Energy Gap (Eg) | Hardness (η) | Softness (S) | Chemical potential (μ) | Electrophilicity index (ω) | Stabilization energy (ΔE) | |
|---|---|---|---|---|---|---|---|---|---|
| HOMO | LUMO | ||||||||
| 1 | N3 | −6.834 | −1.752 | −5.082 | 2.541 | 0.196773 | −4.293 | 3.626495 | −3.6264953 |
| 2 | Theaflavin | −5.267 | −2.391 | −2.876 | 1.438 | 0.347705 | −3.829 | 5.097789 | −5.0977889 |
| 3 | Ginkgetin | −6.132 | −2.205 | −3.927 | 1.9635 | 0.254647 | −4.1685 | 4.424852 | −4.4248516 |
| 4 | K36 | −6.825 | −1.054 | −5.771 | 2.8855 | 0.17328 | −3.9395 | 2.68925 | −2.6892497 |
