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Calculated energies and the properties of ovothiol A.
| Property | Ovothiol A | Equation | Ovothiol A |
|---|---|---|---|
| The total energy E (a.u.) | −986.465 | Eg = ELUMO−EHOMO (eV) | 4.7514 |
| EHOMO (eV) | −5.6010 | Ionization potential: I = −EHOMO | 5.6010 |
| ELUMO (eV) | −0.8496 | Electron affinity: A = −ELUMO | 0.8496 |
| Dipole moment (Debye) | 6.9314 | chemical softness: S = 1/2η | 0.2104 |
| Electronegativity: χ = (I + A)/2 | 3.2253 | chemical potential: μ = −χ | −3.2253 |
| Chemical hardness: η = (I − A)/2 | 2.3757 | Electrophilicity: ω = μ2/2η | 2.1894 |
