Table 6.
The energy values of the ligands DMIIMBP and DMIIMCP.
| Molecule | HOMO (eV) | LUMO (eV) | Binding energy (kcal/mol) | Total energy (kcal/mol) |
|---|---|---|---|---|
| DMIIMBP | −8.96 | −1.09 | −7.36 | −2959.70 |
| DMIIMCP | −8.89 | −1.06 | −7.49 | −2976.18 |
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