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Relative energy (kJ mol–1) for each isomeric state, EEE, EEZ, EZZ, ZZZ, in black, and the corresponding intrinsic cavity diameters (Å) from DFT simulations at the PBE/TZVP-D3 level in red: (a) azobenzene-organic cage 1 (ACC-1); (b) azobenzene-organic cage 2 (ACC-2).
