Table 5. DFT calculated and experimental peak maximum for the Ln(C5H4SiMe3)3 x – (Ln = Sm, Ho; x = 0, 1) XANES spectra.
| PBE | BLYP | B3LYP | BHandHLYP | Exp. | ||
| SmIII(C5H4SiMe3)3 | 4f5 5d0 | 6873.4 | 6874.8 | 6910.7 | 6964.6 | 6723.2 |
| SmII(C5H4SiMe3)3 1– | 4f6 5d0 | 6870.8 | 6872.2 | 6906.1 | 6958.1 | 6715.6 |
| Δ[SmIII–SmII] | 2.6 | 2.6 | 4.6 | 6.5 | 7.6 | |
| HoIII(C5H4SiMe3)3 | 4f10 5d0 | 8325.6 | 8327.1 | 8366.6 | 8424.5 | 8076.1 |
| HoII(C5H4SiMe3)3 1– | 4f10 5d1 | 8325.8 | 8327.3 | 8366.2 | 8423.8 | 8075.6 |
| HoII(C5H4SiMe3)3 1– | 4f11 5d0 | 8322.6 | 8324.1 | 8361.1 | 8418.0 | — |
| Δ[HoIII–HoII (4f10 5d1)] | –0.2 | –0.2 | 0.4 | 0.7 | 0.5 | |
| Δ[HoIII–HoII (4f11 5d0)] | 3.0 | 3.0 | 5.5 | 6.5 | — |