Table 4. DFT analysis result for the top eleven illicit drugs and bomb compounds.
| Compounds | HOMO (eV) | LUMO (eV) | EHOMO-ELUMO (eV) | Solv.Energy (kcal/mol) |
| Crack Cocaine | -0.24 | -0.05 | -0.18 | -0.05 |
| Plasticizer | -0.26 | -0.07 | -0.19 | -0.05 |
| N-Phenyl-2-Napthalamine | -0.21 | -0.01 | -0.2 | -0.05 |
| Dronobinal Cannabis | -0.21 | 0 | -0.21 | -0.05 |
| Benzodiazepine | -0.18 | -0.07 | -0.11 | -0.05 |
| Binder styrene Butadiene | -0.24 | -0.01 | -0.22 | -0.05 |
| Methadone | -0.23 | -0.04 | -0.18 | -0.05 |
| Narcotine | -0.21 | -0.06 | -0.14 | -0.05 |
| Methamphetamine | -0.23 | 0 | -0.22 | -0.05 |
| Ecstasy | -0.21 | -0.01 | -0.19 | -0.05 |
| Amphetamine | -0.24 | -0.01 | -0.23 | -0.05 |