Table 3. IP, EA, X (Electronegativity), μ (Chemical Potential), η (Global Hardness), S (Global Softness), and ω (Global Electrophilicity) of All Systems.
| system | IP (eV) | EA (eV) | X (eV) | μ (eV) | Η (eV) | S (eV–1) | Ω (eV) |
|---|---|---|---|---|---|---|---|
| BP | 6.830 | 3.130 | 4.980 | –4.980 | 1.850 | 0.270 | 6.703 |
| BP–CO2 | 6.810 | 3.110 | 4.960 | –4.960 | 1.850 | 0.270 | 6.649 |
| Zn–BP (D1) | 5.920 | 2.970 | 4.445 | –4.445 | 1.475 | 0.339 | 6.698 |
| Zn–BP–CO2 (E1) | 5.640 | 2.770 | 4.205 | –4.205 | 1.435 | 0.348 | 6.161 |
| Zn–BP (D2) | 6.250 | 3.160 | 4.705 | –4.705 | 1.545 | 0.324 | 7.164 |
| Zn–BP–CO2 (E2) | 6.270 | 3.190 | 4.730 | –4.730 | 1.540 | 0.325 | 7.264 |
| Zn–BP (D3) | 5.630 | 3.190 | 4.410 | –4.410 | 1.220 | 0.410 | 7.971 |
| Zn–BP–CO2 (E3) | 6.160 | 3.020 | 4.590 | –4.590 | 1.570 | 0.318 | 6.710 |
| Zn–BP (D4) | 5.570 | 3.170 | 4.370 | –4.370 | 1.200 | 0.417 | 7.957 |
| Zn–BP–CO2 (E4) | 5.610 | 3.190 | 4.400 | –4.400 | 1.210 | 0.413 | 8.000 |