Table 3. Formation Gibbs Energy (ΔG, in kcal/mol) and Formation Energy (ΔE, in kcal/mol) Calculated Using the MN15 Functional and the Aug-cc-pVDZ(PP) Basis Set.
| complex | ΔG | ΔE |
|---|---|---|
| C6F5Cl/D | 3.181 | –2.478 |
| C6F5Br/D | 0.493 | –5.017 |
| C6F5I/D | –1.717 | –8.029 |
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