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| Compound | E HOMO (eV) | E LUMO (eV) | Energy gap (ΔE) |
|---|---|---|---|
| W1 | −0.23 | −0.06 | 0.17 |
| W6 | −0.21 | −0.07 | 0.14 |
| W14 | −0.23 | −0.09 | 0.14 |
| W23 | −0.23 | −0.10 | 0.13 |
| W18 | −0.23 | −0.11 | 0.12 |
| W19 | −0.23 | −0.11 | 0.13 |
| W27 | −0.21 | −0.10 | 0.12 |
| W3 | −0.21 | −0.06 | 0.15 |
| W24 | −0.23 | −0.10 | 0.13 |
