| EHOMO (Ha) | ELUMO (Ha) | ∆E (Ha) | η (Ha) | χ (Ha) | σ (Ha) | μ (Ha) | EBind (kcal/mol) | ∆N (kJ/mol) |
2−PHP | −0.1911 | −0.0675 | 0.1236 | 0.0618 | 0.1293 | 16.1812 | −0.1293 | −41.76 | 0.3810 |
3-DBP | −0.1978 | −0.0379 | 0.1599 | 0.0800 | 0.1179 | 12.5000 | −0.1179 | −102.7 | 0.1828 |
2-HBS | −0.2065 | −0.0592 | 0.1473 | 0.0737 | 0.1329 | 13.5685 | −0.1329 | −49.53 | 0.2950 |
9-ZTD | −0.2146 | −0.0717 | 0.1429 | 0.0715 | 0.1432 | 13.9860 | −0.1432 | −70.98 | 0.2321 |
1-EHD | −0.2263 | 0.0364 | 0.2627 | 0.1314 | 0.0950 | 7.6104 | −0.0950 | −78.5 | 0.3097 |