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Change in electron density upon complex formation calculated at the (i) QM (ΔρQM) and (ii) QM/MM (ΔρQM/MM) levels. (a) Water–N–methylacetamide, (b) formamide–water, (c) imidazole–water, (d) water dimer, (e) imidazole–acetate, (f) acetate–water, (g) protonated methylamine–water, (h) water–imidazole, (i) phenol–water and (j) phenol–imidazole.
