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Calculated Energy values for 2BMN.
| Parameter | B3LYP/6-311++G(d,p) |
|---|---|
| EHOMO(eV) | -6.089 |
| ELUMO(eV) | -1.881 |
| Ionization potential | 6.089 |
| Electron affinity | 1.881 |
| Energy gap(eV) | 4.208 |
| Electronegativity | 3.985 |
| Chemical potential | -3.985 |
| Chemical hardness | 2.104 |
| Chemical softness | 0.237 |
| Electrophilicity index | 3.773 |
