Combinations | Dipole Moment (Debye) | HOMO (eV) | LUMO (eV) | HOMO-LUMO Gap (eV) | Hardness (eV) | Softness (eV) |
FeSO4 | 4.9631 | −8.0148 | −4.6970 | 3.3178 | 1.6595 | 0.6026 |
ZnO | 5.0264 | −7.2905 | −4.2994 | 2.9911 | 1.4956 | 0.6686 |
ZnSO4 | 7.0110 | −8.3397 | −5.6224 | 2.7173 | 1.3587 | 0.7360 |
TSP | 5.3899 | −8.0676 | −1.9138 | 6.1538 | 3.0769 | 0.3250 |
TSP-FeSO4 | 5.5839 | −7.7172 | −3.8969 | 3.8203 | 1.9102 | 0.5235 |
TSP-ZnO | 9.8717 | −7.1171 | −2.8196 | 4.2975 | 2.1488 | 0.4654 |
TSP-ZnSO4 | 12.073 | −7.6456 | −3.4025 | 4.2431 | 2.1216 | 0.4713 |
DAP | 5.0713 | −7.1400 | −0.4327 | 6.7073 | 3.3537 | 0.2982 |
DAP-FeSO4 | 5.1759 | −6.2545 | −2.2202 | 4.0343 | 2.0172 | 0.4957 |
DAP-ZnO | 8.1366 | −6.7022 | −1.2580 | 5.4442 | 2.7221 | 0.3674 |
DAP-ZnSO4 | 7.3715 | −7.6206 | −2.1766 | 5.4440 | 2.7220 | 0.3673 |