Table 1.
Key geometric features and spin state energies of [(L52)FeIII(OOH)]2+ as obtained from geometry optimized structures using different density functional theory methods and basis sets
| Spin state | Variable[a,b] | B3LYP/BS1 | B3LYP/BS2 | PBE0/BS1 | PBE0/BS2 |
|---|---|---|---|---|---|
| 2A1 | rFeO/rOO | 1.811/1.506 | 1.797/1.443 | 1.802/1.448 | 1.785/1.421 |
| ΔE | 0.0 | 0.0 | 0.0 | 0.0 | |
| 4A1 | rFeO/rOO | 1.808/1.507 | 1.789/1.445 | 1.801/1.489 | 1.777/1.424 |
| ΔE | 10.1 | 6.3 | 7.1 | 2.7 | |
| 6A1 | rFeO/rOO | 1.886/1.471 | 1.871/1.418 | 1.871/1.454 | 1.855/1.399 |
| ΔE | 6.2 | −0.9 | −1.2 | −9.0 |
[a] Bond lengths (r) in angstroms; [b] spin state energies in kcal mol−1 and include zero-point energy (ZPE) corrections.