Compounds | EHOMO (eV) | ELUMO (eV) | ΔEgap (eV) | I (eV) | A (eV) | χ (eV) | η (eV) | σ (eV-1) | ω (eV) | ΔN | ΔEback-donation |
---|---|---|---|---|---|---|---|---|---|---|---|
1 | −6.52 | −2.55 | 3.97 | 6.52 | 2.55 | 4.54 | 1.99 | 0.503 | 5.180 | 0.620 | −0.4962 |
2 | −5.37 | −2.09 | 3.28 | 5.37 | 2.09 | 3.73 | 1.64 | 0.609 | 4.241 | 0.996 | −0.4100 |
3 | −5.99 | −2.35 | 3.64 | 5.99 | 2.35 | 4.17 | 1.82 | 0.549 | 4.777 | 0.777 | −0.4550 |
4 | −6.00 | −2.36 | 3.64 | 6.00 | 2.36 | 4.18 | 1.82 | 0.549 | 4.800 | 0.774 | −0.4550 |
5 | −5.81 | −2.35 | 3.46 | 5.81 | 2.35 | 4.08 | 1.73 | 0.578 | 4.811 | 0.843 | −0.4325 |
6 | −5.94 | −2.61 | 3.33 | 5.94 | 2.61 | 4.28 | 1.67 | 0.600 | 5.488 | 0.818 | −0.4162 |
7 | −5.42 | −2.27 | 3.15 | 5.42 | 2.27 | 3.85 | 1.58 | 0.634 | 4.693 | 1.001 | −0.3937 |
8 | −5.86 | −2.28 | 3.58 | 5.86 | 2.28 | 4.07 | 1.79 | 0.559 | 4.620 | 0.826 | −0.4475 |
9 | −5.27 | −2.29 | 2.98 | 5.27 | 2.29 | 3.78 | 1.49 | 0.671 | 4.791 | 1.080 | −0.3725 |