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Calculated energy values of APBPP using B3LYP/6-311++G(d,p).
| Parameter | Value |
|---|---|
| EHOMO (eV) | −5.8328 |
| ELUMO (eV) | −2.879 |
| Ionization Potential | 5.8328 |
| Electron Affinity | 2.879 |
| Energy gap(eV) | 3.8178 |
| Electronegativity | 3.9234 |
| Chemical Potential | −3.9234 |
| Chemical Hardness | 1.9089 |
| Chemical Softness | 0.2619 |
| Electrophilcity Index | 4.0323 |
