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Interaction energies for acetic acid (CSD refcode ACETAC01) calculated with the CE-B3LYP model. It can be seen from the interaction-energies table that the catamer hydrogen-bonding motif between the central molecule (highlighted in yellow mesh) and the −x + 1/2, y + 1/2, z + 1/2 symmetry-related molecule (lime green) is by far the strongest interaction among near neighbours, with an interaction energy of −41.2 kJ mol−1.
