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Calculated EHOMO (EH), ELUMO (EL), energy band gap (EH – EL), chemical potential (μ), electronegativity (χ), global hardness (η), global softness (S), global electrophilicity index (ω) and softness (σ) for L1H, L2H, and L3H.
| Comp. | EH / eV | EL / eV | (EL-EH) /Ev | χ / eV | μ / eV | η / eV | S / eV−1 | ω / eV | σ / eV−1 |
|---|---|---|---|---|---|---|---|---|---|
| L1H | -6.6 | -6.16 | 0.44 | 6.38 | -6.38 | 0.22 | 0.11 | 92.51 | 2.27 |
| L2H | -7.32 | -4.83 | 2.49 | 6.075 | -3.78 | 1.245 | 0.6225 | 5.74 | 0.40 |
| L3H | -5.39 | -4.72 | 0.67 | 5.055 | -1.55 | 0.335 | 0.1675 | 3.56 | 1.49 |
