Table 2.
Ligand Field Splitting (LFS) for two octahedral Ni(II) complexes. All energies are given in eV.
| Source | OPBE | DFTB3 | DFTB3+U | Experiment70 |
|---|---|---|---|---|
| Δo(10Dq) for [Ni(H2O)6]2+ | 1.98 | 1.50 | 1.24 | 1.05 |
| Δo(10Dq) for [Ni(NH3)6]2+ | 2.32 | 2.70 | 1.38 | 1.34 |
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