Table 2. E HOMO, E LUMO, ΔE, and adsorption energies of hydroxyl functionalized complexes in different configurations. (ΔE = ELUMO – EHOMO).
| Complex | E HOMO (in au) | E LUMO (in au) | ΔE (in au) | ΔE (in eV) | BSSE corrected adsorption energy (kcal mol−1) | Uncorrected assorption energy (kcal mol−1) |
|---|---|---|---|---|---|---|
| GOH | −0.2329 | −0.0575 | 0.1753 | 4.8 | — | — |
| GOH-Gly 1 | −0.2299 | −0.0553 | 0.1746 | 4.8 | −13.6 | −18.4 |
| GOH-Gly 2 | −0.2358 | −0.0606 | 0.1752 | 4.8 | −6.4 | −9.8 |
| GOH-Gly 3 | −0.2337 | −0.0581 | 0.1756 | 4.8 | −7.3 | −11.2 |
| GOH-Gly 4 | −0.2301 | −0.0549 | 0.1753 | 4.8 | −13.1 | −17.8 |
| GOH-Gly 5 | −0.2355 | −0.0602 | 0.1753 | 4.8 | −6.1 | −9.8 |
| GOH-Gly 6 | −0.2377 | −0.0636 | 0.1742 | 4.7 | −16.2 | −22.5 |
| GOH-Ser 1 | −0.2353 | −0.0603 | 0.1750 | 4.8 | −14.6 | −20.6 |
| GOH-Ser 2 | −0.2388 | −0.0637 | 0.1751 | 4.8 | −12.9 | −18.0 |
| GOH-Ser 3 | −0.2364 | −0.0608 | 0.1756 | 4.8 | −7.5 | −11.6 |
| GOH-Ser 4 | −0.2416 | −0.0672 | 0.1743 | 4.7 | −11.4 | −16.9 |
| GOH-Ser 5 | −0.2375 | −0.0620 | 0.1755 | 4.8 | −8.4 | −12.6 |
| GOH-Ser 6 | −0.2369 | −0.0612 | 0.1757 | 4.8 | −10.5 | −15.5 |
| GOH-Ser 7 | −0.2373 | −0.0633 | 0.1740 | 4.7 | −10.5 | −16.9 |