Parameter/compound |
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Present Study | [54] | [25] | [55] | [54] | [55] | |
EHOMO | − 6.1148 | − 5.8849 | − 5.4942 | − 5.864 | − 5.9649 | − 5.989 |
ELUMO | − 2.8763 | − 1.9700 | − 1.5863 | − 1.882 | − 2.0568 | − 2.170 |
∆E | 3.2385 | 3.9149 | 3.9079 | 3.982 | 3.9081 | 3.819 |
I (eV) | 6.1148 | 5.8849 | 5.4942 | 5.864 | 5.9649 | 5.989 |
A (eV) | 2.8763 | 1.9700 | 1.5863 | 1.1882 | 2.0568 | 2.170 |
χ (eV) | 4.4955 | 3.9274 | 3.5402 | 3.873 | 4.0109 | 4.0795 |
η (eV) | 1.6192 | 1.9574 | 1.9539 | 1.911 | 1.9541 | 1.9095 |
S (eV) −1 | 0.3088 | 0.2543 | 0.2559 | 0.2511 | 0.2559 | 0.2618 |
Μ | − 4.4955 | − 3.9274 | − 3.5402 | − 3.873 | − 4.0109 | − 4.0795 |