Table 3. The spin multiplicity (2S + 1), total S2, Mulliken net spin density for lanthanide atomic electron valence orbitals (s, d, f) calculated for Ln(C5H4SiMe3)3 x– (Ln = Sm, Ho; x = 0, 1) using DFT/BHandHLYP.
| Compound | 2S + 1 | S2 | Spin | s | d | f | |
| SmIII(C5H4SiMe3)3 | 4f5 5d0 | 6 | 8.77 | 5.14 | 0.01 | 0.09 | 5.03 |
| SmII(C5H4SiMe3)3 1– | 4f6 5d0 | 7 | 12.01 | 6.04 | 0.01 | 0.06 | 5.96 |
| HoIII(C5H4SiMe3)3 | 4f10 5d0 | 5 | 6.00 | 4.04 | 0.00 | 0.04 | 3.97 |
| HoII(C5H4SiMe3)3 1– | 4f10 5d1 | 6 | 8.76 | 4.86 | 0.22 | 0.62 | 3.98 |
| HoII(C5H4SiMe3)3 1– | 4f11 5d0 | 4 | 3.76 | 3.02 | 0.00 | 0.01 | 3.01 |