Table 4.
MO spatial distribution of Jusanin and X77.
| Name | Binding Energy (Ha) | HOMO Energy (Ha) | LUMO Energy (Ha) | Dipole Mag | Band Gap Energy (Ha) |
|---|---|---|---|---|---|
| Jusanin | −8.558 | −0.180 | −0.098 | 2.395 | 0.083 |
| X77 | −10.830 | −0.158 | −0.062 | 2.906 | 0.096 |
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