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Optimized geometric parameters for compound 0 (S=1/2), I (S=1/2) and ferryl (S=1) species with different axial ligands
| Axial Ligand | Compound 0 | Compound I | Ferryl | |||||||
|---|---|---|---|---|---|---|---|---|---|---|
| (X) | Fe-N | Fe-X | Fe-O | O-O | Fe-N | Fe-X | Fe-O | Fe-N | Fe-X | Fe-O |
| Thiolate | 2.03 | 2.35 | 1.84 | 1.45 | 2.02 | 2.68 | 1.61 | 2.03 | 2.48 | 1.65 |
| Imidazole | 2.02 | 2.13 | 1.78 | 1.44 | 2.02 | 2.13 | 1.63 | 2.02 | 2.20 | 1.62 |
| F− | 2.03 | 1.80 | 1.83 | 1.46 | 2.02 | 1.82 | 1.65 | 2.03 | 1.83 | 1.65 |
