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An ensemble of molecular surfaces available in CrystalExplorer, displayed using acetic acid (CSD refcode ACETAC01) as an example structure. HOMO refers to highest occupied molecular orbital. All density plots are calculated at the isovalue of 0.002 a.u., while the electrostatic potential surface is calculated at 0.05 a.u. A B3LYP/6-31G(d,p) wavefunction was used.
