Table 6: Some of energetic properties for the new complexes using DFT method.
Compound | HOMO (eV) | LUMO (eV) | Binding energy (Kcal/mol) | Kinetic energy (Kcal/mol) | Total energy (Kcal/mol) | ||||
Ni2+ complex | −5.279 | −3.507 | −2526.56 | −3784.12 | −8.23 × 105 | ||||
Cu2+ complex | −5.815 | −5.049 | −3168.67 | −11031.58 | −16.0 × 105 | ||||
Pt4+ complex | −6.053 | −3.984 | −2514.00 | −7854.46 | −20.54 × 105 | ||||