Figure 4.
Isodensity surfaces (0.03 e/bohr3) of the key molecular orbitals of C343, (a) HOMO; (b) LUMO, NKX-2398; (c) HOMO; (d) LUMO and NKX-2311; (e) HOMO; (f) LUMO in deprotonated form calculated at the DFT/B3LYP/DZVP level in water.
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