Parameter/compound |
(1) |
(2) |
(3) |
(4) |
(5) |
(6) |
---|---|---|---|---|---|---|
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 |