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Figure 1
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.

Journal logoJOURNAL OF
APPLIED
CRYSTALLOGRAPHY
ISSN: 1600-5767
Volume 54| Part 3| June 2021| Pages 1006-1011
https://doi.org/10.1107/S1600576721002910
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