Table 4. Energy components for the dissociation of [CuO2]+ from QM-cluster calculations in gas phase and COSMO solvent, (ε = 80, in kJ mol–1. Note that the frequencies are from gas phase calculations and hence ZPVE and entropy effects are estimated from the gas phase.
| Reaction | Electronic | Solvation | ZPE | –TΔS | ΔGvac | ΔGCOSMO |
| [CuO2]+ → Cu(ii) + O–2 | 920.7 | –795.1 | –3.9 | –42.6 | 874.3 | 79.2 |
| [CuO2]+ → Cu(i) + O2 | 26.0 | 9.3 | –4.8 | –50.9 | –29.6 | –20.3 |