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Parameters used in VBCI simulations. EG2 is the separation of the two lowest energy states in each configuration in the ground/initial state; EF2 is this separation in the final state. Δ0 is the weighted average energy separation of these states in the initial state. T(eg) and T(t2g) are the mixing terms (vide supra).
| Spectra | EG2 | EF2 | Δ 0 | T(eg) | T(t2g) | 10Dq |
|---|---|---|---|---|---|---|
| K3[Fe(ox)3] | 1 | −1 | 1.51 | 1.8 | 0.8 | 1.5 |
| [Fe(pha)3] | 1 | −1 | 1.45 | 2.0 | 1.2 | 1.3 |
| K3[Fe(cat)3] | 0 | −2 | 0.27 | 1.6 | 1.0 | 1.3 |
