Table 2.
Global chemical reactivity parameters.
| Name | Total Energy | Binding Energy | HOMO Energy eV | LUMO Energy eV | Dipole Moment | Band Gap Energy eV | Hardness | Softness | Electronegativity | Electrophilicity |
|---|---|---|---|---|---|---|---|---|---|---|
| Hg-Complex | −38764.61892413 | −2.35196770 | −0.14804723 | −0.14777948 | 1.30289503 | 0.00026775 | 0.000133875 | 7469.654528478058 | 0.147913355 | 81.7118976185098 |
| Cu-Complex | −5233.22910786 | −2.44612815 | −0.14124649 | −0.13782125 | 0.50557846 | 0.00342524 | 0.00171262 | 583.9006901706158 | 0.13953387 | 5.684185889799518 |
| Pb-Complex | −81996.06579037 | −5.88319744 | −0.11678102 | −0.11283942 | 3.30204045 | 0.00394159 | 0.001970795 | 507.4094464416644 | 0.11481022 | 0.3839460464785784 |