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Molecular orbital energies, hardness (η), and global softness (S) of compounds A–F.
| Compound | EHOMO (a.u) | ELUMO (a.u) | ΔE(ELUMO-EHOMO) (a.u) | S= 1/ΔE | λmaxexp |
|---|---|---|---|---|---|
| 1 | −0.22052 | −0.09332 | 0.12720 | 7.861635 | 358.6 |
| A | −0.21376 | −0.08700 | 0.12676 | 7.888924 | 358.9 |
| B | −0.21486 | −0.08868 | 0.12618 | 7.925186 | 358.8 |
| C | −0.21706 | −0.09285 | 0.12421 | 8.050882 | 360.4 |
| D | −0.21742 | −0.09299 | 0.12443 | 8.036647 | 359.4 |
| E | −0.21773 | −0.07134 | 0.14639 | 6.831068 | 278.0 |
| F | −0.21979 | −0.07330 | 0.14649 | 6.826405 | 263.0 |
