Table 9 The control medication and three chosen compounds’ energy of HOMOs, LUMOs, gaps, hardness, and softness (all measured in Hartree units).
Molecules | Homo | Lumo | Gap | Hardness | Softness |
|---|---|---|---|---|---|
Plixorafenib | − 0.29704 | − 0.18897 | 0.10807 | 0.05403 | 18.50823 |
Theaflagallin | − 0.27598 | − 0.19555 | 0.08043 | 0.04021 | 24.86943 |
Epigallocatechin 3-O-cinnamate | − 0.29366 | − 0.20923 | 0.08443 | 0.04221 | 23.69106 |
Epicatechin gallate | − 0.29730 | − 0.17020 | 0.1271 | 0.06355 | 15.73564 |
