Table 5 Calculated values of Eads, τ and σ.
Structure | Eads (kcal mol− 1) | BSSE | τ (s) | σ (A m− 2) |
|---|---|---|---|---|
B97D (water phase) | ||||
Coronene | – | – | – | 1.73 × 109 |
Zn.Coronene | – | – | – | 2.42 × 109 |
Al.Coronene | – | – | – | 2.02 × 109 |
Coronene@FA | − 4.01 | 0.0017 | 8.76 × 10− 14 | 2.15 × 109 |
Zn.Coronene@FA | − 6.16 | 0.0031 | 3.34 × 10− 12 | 2.43 × 109 |
Al.Coronene@FA | − 39.57 | 0.0028 | 1.08 × 1013 | 2.85 × 109 |
B97D (gas phase) | ||||
Coronene | – | – | – | 1.73 × 109 |
Zn.Coronene | – | – | – | 2.48 × 109 |
Al.Coronene | – | – | – | 2.02 × 109 |
Coronene@FA | − 4.43 | 0.0017 | 1.78 × 10− 13 | 1.75 × 109 |
Zn.Coronene@FA | − 15.81 | 0.0021 | 3.96 × 10− 5 | 2.59 × 109 |
Al.Coronene@FA | − 44.43 | 0.0019 | 3.93 × 1016 | 2.96 × 109 |
WB97XD | ||||
Coronene | – | – | – | 7.05 × 109 |
Zn.Coronene | – | – | – | 6.54 × 109 |
Al.Coronene | – | – | – | 7.97 × 109 |
Coronene@FA | − 4.03 | 0.0017 | 9.14 × 10− 14 | 7.08 × 109 |
Zn.Coronene@FA | − 13.09 | 0.0023 | 4.01 × 10− 7 | 9.37 × 109 |
Al.Coronene@FA | − 42.26 | 0.0018 | 1.01 × 1015 | 8.19 × 109 |
