DFT with ORCA; wavefunction analysis with Multiwfn
Ni framework electronic-structure model systems · Model
B3LYP/def2-QZVP for main ESP/HOMO/LUMO figure; B3LYP/6-311G(d,p) for SI ligand comparison.
| Property | Reported value | Normalised value | Uncertainty | Origin and quality | Source |
|---|---|---|---|---|---|
| TABQ HOMO energy from main Figure 1a | -4.62 eV | — | — | Figure Axis Exact Reported | main p.2, article p.5584 · Ligand Choice · Figure 1a |
| TABQ LUMO energy from main Figure 1a | -2.57 eV | — | — | Figure Axis Exact Reported | main p.2, article p.5584 · Ligand Choice · Figure 1a |
| TAHQ HOMO energy from main Figure 1a | -4.87 eV | — | — | Figure Axis Exact Reported | main p.2, article p.5584 · Ligand Choice · Figure 1a |
| TAHQ LUMO energy from main Figure 1a | -0.62 eV | — | — | Figure Axis Exact Reported | main p.2, article p.5584 · Ligand Choice · Figure 1a |