Table 3.
Calculated energies of dications 153 and 154.
 | ||
| Level of theory | Relative energy, kcal·mol−1 | |
| 153 | 154 | |
| HF/6-311G (d) | 0.0 | 18.0 |
| B3LYP/6-311G (d) | 0.0 | 14.9 |
| PBE/6-311G (d) | 0.0 | 10.0 |
| MP2/6-311G (d) | 0.0 | 10.3 |
| IPCMsp//MPW1/6-311G (d) | 0.0 | 7.4 |
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