| Comp. | Energy (Kcal/mol) | Binding energy ×103 | |||||
| Sum of atomic energies ×106 | Kinetic energy ×103 | Electrostatic energy ×103 | Exchange-correlation energy ×103 | Spin polarization energy ×103 | Total energy ×106 | ||
| 3-APy | −1.892 | −1.979 | −0.4845 | 0.506 | 0.548 | −1.906 | −1.410 |
| 3-APy-NiCl2 (1:6) | −1.257 | −4.345 | −10.891 | 3.782 | 2.987 | −1.265 | −8.471 |
| 3-APy-Cu Cl2 (1:2) | −1.191 | −2.369 | −3.48 | 1.244 | 1.211 | −1.194 | −3.397 |
| 3-APy-Cu(Ac)2 (1:2) | −1.191 | −2.369 | −3.48 | 1.244 | 1.211 | −1.194 | −3.397 |
| 3-APy-ZnCl2 (1:2) | −1.211 | −1.409 | −4.435 | 1.273 | 1.205 | −1.214 | −3.364 |