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Single point energy (Jaguar) output value of frontier orbital energies
| Compounds | HOMO (eV) | LUMO (eV) | Energy gap/∆E (eV) | MESP (kcal/mol) |
|---|---|---|---|---|
| 163 | − 0.160346 | − 0.075863 | 0.084483 | − 83.459 to 72.3565 |
| 432 | − 0.286260 | − 0.153505 | 0.132755 | − 9.0709 to 144.1137 |
| Sunitinib | − 0.274559 | − 0.148101 | 0.126458 | − 5.2164 to 126.7861 |
