Table 2.
The calculated ionization energy (IE) of the studied compounds.
| Comp. | IE (kcal.mol−1) | ΔIE (kcal.mol−1)* | PDE + IE (kcal.mol−1) | ||
|---|---|---|---|---|---|
| Vertical | Adiabatic | Vertical | Adiabatic | ||
| 1 | 158.9 | 154.3 | −38.0 | −39.4 | 394.3 |
| 2 | 167.0 | 161.0 | −29.9 | −29.9 | 393.1 |
| 3 | 168.3 | 163.7 | −28.6 | −28.6 | 397.2 |
| 4 | 172.5 | 169.0 | −24.4 | −24.4 | 399.5 |
| 5 | 171.3 | 167.9 | −25.6 | −25.6 | 399.4 |
| 6 | 171.8 | 164.2 | −25.1 | −25.1 | 393.5 |
| 7 | 165.1 | 163.0 | −31.8 | −31.8 | 394.1 |
| 8 | 169.0 | 166.0 | −27.9 | −27.9 | 396.5 |
| 9 | 169.3 | 162.1 | −27.6 | −27.6 | 392.8 |
| 10 | 164.7 | 161.0 | −32.2 | −32.2 | 397.4 |
*ΔIE = IE – IE phenol.