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Calculated HOMO-LUMO and Energy gap values for various interactions.
| Surfaces | HOMO/eV | LUMO/Ev | Eg/Ev |
|---|---|---|---|
| QD-NBC-B-N | -5.102 | -2.207 | 2.895 |
| QD-NBC-B-O | -5.102 | -2.207 | 2.895 |
| QD-NBC-N-O | -5.102 | -2.207 | 2.895 |
| QD-NBC-C-O | -5.243 | -2.348 | 2.895 |
| QD-NBS-B-O | -4.642 | -2.272 | 2.370 |
| QD-NBS-S-O | -5.421 | -3.200 | 2.221 |
