| Compound | HOMO (eV) | LOMO (eV) | Binding energy (Kcal/mol) | Total energy (Kcal/mol) | Dipole moment (D) |
| APA | −5.027 | −2.493 | −3368.8 | −6.1 × 105 | 6.9624 |
| C10H13Cu2N8O4Cl3 | −5.199 | −3.265 | −4185.1 | −1.8 × 106 | 6.6597 |
| C12H18Co2N8O5Cl2 | −4.485 | −3.632 | −4043.2 | −1.4 × 106 | 5.0550 |
| C14H25PtN8O6Cl3 | −5.516 | −4.034 | −3756.7 | −1.6 × 106 | 8.9002 |
| C11H14PdN8O7/2Cl | −4.909 | −3.462 | −3619.9 | −1.0 × 106 | 7.6981 |