Table 3.
Comparison of the values of orbital energy descriptors HOMO and LUMO
| Molecule | HOMO energy (au) | LUMO energy (au) | Energy gap (eV) |
|---|---|---|---|
| N3 | − 0.18692 | − 0.095238 | 0.091682 |
| ECG | − 0.19072 | − 0.0829372 | 0.107783 |
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