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| system | EHOMO (eV) | EFL (eV) | ELUMO (eV) | Eg (eV) |
|---|---|---|---|---|
| Cu | –5.98 | –3.32 | –0.67 | 5.30 |
| BN | –7.71 | –4.29 | –0.87 | 6.84 |
| BN–COCl2 (G1) | –7.53 | –4.81 | –2.09 | 5.43 |
| BN–COCl2 (G2) | –7.62 | –4.82 | –2.02 | 5.59 |
| BN–COCl2 (G3) | –7.58 | –4.72 | –1.87 | 5.72 |
| Cu–BN (A1) | –4.85 | –3.29 | –1.72 | 3.13 |
| Cu–BN–COCl2 (B1) | –4.87 | –3.41 | –1.97 | 2.87 |
| Cu–BN (A2) | –4.89 | –3.36 | –1.83 | 3.05 |
| Cu–BN–COCl2 (B2) | –4.78 | –3.64 | –2.50 | 2.28 |
