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Calculated atomic spin populations (BP/TZVP) for complexes [1]+, [2]+, [3]+, [4a]+ and [4e]+.
| BP86/TZVP | ρ(Fe) | ρ(Ni) | ρ(Pdppe) | ρ(apical) C/P |
|---|---|---|---|---|
| [1]+a | 0.72 | 0.12 | 0.01, 0.01 | 0.05 |
| [1]+b | 0.70 | 0.12 | 0.01, 0.01 | 0.05 |
| [2]+ | 0.72 | 0.12 | 0.01, 0.01 | 0.05 |
| [3]+a | 0.71 | 0.15 | 0.01, 0.01 | 0.05 |
| [3]+b | 0.70 | 0.13 | 0.01, 0.01 | 0.06 |
| [4a]+a | 0.71 | 0.13 | 0.01, 0.02 | 0.05 |
| [4a]+b | 0.74 | 0.11 | 0.01, 0.01 | 0.05 |
| [4e]+a | 0.85 | 0.07 | 0.01, 0.01 | 0.06 |
| [4e]+b | 0.86 | 0.06 | 0.01, 0.01 | 0.06 |
