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Charge density of the outermost molecular orbital of three studied structures of Nocodazole along with the map of electrostatic potential (MEP). The MO energies were calculated at B3LYP/6-311+G∗ level of theory.
| Structure (1) | Structure (2) | Structure (3) | |
|---|---|---|---|
| LUMO+2 |  |
 |
 |
| LUMO+1 |  |
 |
 |
| LUMO |  |
 |
 |
| HOMO |  |
 |
 |
| HOMO-1 |  |
 |
 |
| HOMO-2 |  |
 |
 |
| MEP |  |
 |
 |
