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| molecular properties | values calculated by B3LYP/631G(d, p) |
|---|---|
| EHOMO (EH) | –15.431 eV |
| ELUMO (EL) | –2.349 eV |
| energy gap (Eg) | –21.37 eV |
| global hardness (η) | 2.26 eV |
| softness (ζ) | 0.22 eV |
| chemical potential (μ) | –4.19 eV |
| electrophilicity (ψ) | 3.88 eV |
| electronegativity (χ) | 4.19 eV |
| total energy | 61.4943 kcal/mol |
