Comparison of experimental and calculated energies (eV)a for transitions determined using C K-edge XAS data and TDDFT calculations for Ce(C8H8)2.
| Final state orbital | Transition energies (eV) | |
|---|---|---|
| XAS | TDDFT | |
| 1b1u + 1b2g (Ce–C nb) | 289.0 | 290.4 |
| 2e1g (5d-π) | — | 288.3 |
| 2e2g (5d-δ) | 287.5 | 287.9 |
| 1e3g (Ce–C nb) | 286.7 | 286.6 |
| 2e3u (4f-ϕ) | 286.7 | 286.6 |
| 2a1g (5d-σ) | 285.4 | 285.3 |
| 2e1u (4f-π) | — | 284.3 |
| 1e3u (4f-ϕ) | 284.2 | 284.2 |
| 2e2u (4f-δ) | 284.2 | 284.2 |
| 2a2u (4f-σ) | — | 284.1 |
a
Experimental values were determined from a plot of the 1st derivative of the spectrum (Fig. S1). Calculated values were taken from TDDFT simulated spectra and shifted by approximately 10 eV (see Experimental).