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OH rebinding energies for the reaction for the three snapshots after a second proton is taken from the environment
For spontaneous reactions, ΔEr* are the differences between the initial and final geometry of the optimization. (*, without ZPE corrections).
| Snapshot | [CuOHOH2]3+, 2H+ 0 e− |
[CuOHOH2]2+, 2H+ 1 e− |
||||
|---|---|---|---|---|---|---|
| 1 | 2 | 3 | 1 | 2 | 3 | |
| ΔE‡* (kJ mol−1) | 11.9 | 35.9 | 39.7 | 0 | ∼ 0 | 26.7 |
| ΔEr* (kJ mol−1) | −140.7 | −210.7 | −113.2 | −194.9 | −257.7 | −238.1 |
| ΔE‡ (kJ mol−1) | 10.7 | 21.6 | 21.9 | 0 | ∼0 | 20.2 |
