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Total molecular energy and frontier orbital energy.
| Thermodynamic Parameters (298 K) | Indigo | Indirubin |
|---|---|---|
| ELUMO+1 (eV) | −1.3851 | −1.0014 |
| ELUMO (eV) | −3.0014 | −2.9769 |
| EHOMO (eV) | −5.5049 | −5.7280 |
| EHOMO−1 (eV) | −6.5062 | −6.3267 |
| ΔELUMO−HOMO (eV) | 2.5035 | 2.7511 |
