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Comparison of experimental and calculated Fe-O bond lengths in the ground state and d(xy) → d(xz/yz) excited state for complexes 1 and 3.
| 1 | 3 | |||
|---|---|---|---|---|
| r(Fe-O) [Å] | experimental | computationala | experimental | computationala |
| ground state | 1.65 | 1.65 | 1.64 | 1.65 |
| excited state | 1.79 | 1.70 | 1.83 | 1.73 |
|
| ||||
| Δr(Fe-O) [Å] | +0.14 | +0.05 | +0.19 | +0.08 |
from ADF/B88P86/tzp calculations, for details see methodology section 2.4.
