| Compound | Theoretical Properties | ||||
| HOMO (Ev) | LUMO (Ev) | IP (kcal/mol) | BDEOH (kcal/mol) | ΔEiso (kcal/mol) | |
| Paracetamol (PAR) | −5.48 | −0.08 | 171.32 | 93.54 | 11.82 |
| Salicylic acid (SAC) | −6.26 | −1.46 | 192.61 | 111.82 | 33.11 |
| Trolox (TLX) | −5.07 | 0.07 | 158.49 | 89.84 | 0 |