Table 2 B3LYP/6-31G(d, p) calculated global reactivity descriptors for humic acid HA model molecule.
From: DFT insights into humic acid coordination of Cd(II) Cu(II) and Pb(II)
Structure | I (eV) | A (eV) | µ (eV) | η (eV) | S (eV− 1) | ω (eV) |
|---|---|---|---|---|---|---|
HA | 5.726409 | 2.082776 | 3.904592 | 1.82182 | 0.5489027 | 4.1842418 |
