The energies of LUMO, HOMO, band gap (eV), and NBO charges for all TM@OLY and OLY(TM)/HCHO complexes calculated at B3LYP D3 Def-2 TZVP level of theory and wB97XD-D3 Def-2 TZVP level of theory.
| Complexes | B3LYP | wB97XD | Q NBO (HCHO) | ||||
|---|---|---|---|---|---|---|---|
| E HOMO (eV) | E LUMO (eV) | E H–L gap (eV) | E HOMO (eV) | E LUMO (eV) | E H–L gap (eV) | ||
| OLY | −5.51 | −1.49 | 4.01 | −7.52 | 0.30 | 7.82 | — |
| Pd@OLY | −4.81 | −1.81 | 2.99 | −7.02 | 0.23 | 7.25 | — |
| Ni@OLY | −3.88 | −1.74 | 2.14 | −5.53 | −0.02 | 5.51 | — |
| Fe@OLY | −4.62 | −1.70 | 2.90 | −6.74 | 0.04 | 6.79 | — |
| OLY(Ni)/HCHO | −3.05 | −1.89 | 1.16 | −4.58 | −0.40 | 4.18 | 0.104 |
| OLY(Fe)/HCHO | −4.16 | −1.63 | 2.54 | −5.91 | 0.14 | 6.05 | −0.225 |
| OLY(Pd)/HCHO | −4.59 | −1.67 | 2.91 | −6.77 | 0.18 | 6.95 | 0.016 |