Table 1. Gibbs Free Energies of Activation (ΔG⧧) and Gibbs Free Energies of Reaction (ΔGr) for the O–O Cleavage Leading from FeIII–OOH to HO–FeV=O Species Calculated Using B3LYP, B97D, B3LYP-D2, and B3LYP-D3 Functionals with the LACV3P+* Basis Set for Geometries Optimized at the B3LYP/LACVP* Level.
| B3LYP |
B97D |
B3LYP-D2 |
B3LYP-D3 |
|||||
|---|---|---|---|---|---|---|---|---|
| ΔG⧧ | ΔGr | ΔG⧧ | ΔGr | ΔG⧧ | ΔGr | ΔG⧧ | ΔGr | |
| model 1 | 24.7 | 16.3 | 15.5 | 6.1 | 24.6 | 15.5 | 26.6 | 17.4 |
| model 2 | 28.4 | 19.5 | 14.6 | 8.8 | 24.1 | 19.2 | 25.6 | 21.0 |
| model 3 | 27.8 | 19.1 | 16.7 | 6.6 | 26.0 | 16.9 | 27.8 | 18.1 |
| model 4 | 26.4 | 16.7 | 15.0 | 4.1 | 24.9 | 14.7 | 26.4 | 16.1 |