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DFT results for compounds showing binding affinity ≥ threshold value against Main Protease.
| Compound | ELUMO (kcal/mol) | EHOMO (kcal/mol) | Band energy gap (ΔE) (kcal/mol) |
|---|---|---|---|
| Comp16 | −0.236 | −0.351 | 0.115 |
| Comp8 | −0.274 | −0.391 | 0.116 |
| Comp1 | −0.304 | −0.421 | 0.118 |
| Comp17 | −0.288 | −0.407 | 0.118 |
| Comp19 | −0.238 | −0.359 | 0.120 |
| Comp9 | −0.273 | −0.401 | 0.127 |
| Comp15 | −0.271 | −0.400 | 0.129 |
| Comp11 | −0.251 | −0.382 | 0.131 |
