Abstract
[structure: see text] Computational methods for calculating molecular geometries have not been well calibrated heretofore against X-ray data for bowl-shaped polycyclic aromatic hydrocarbons (PAHs). The analysis presented here capitalizes on a rare opportunity provided by corannulene to account explicitly for molecular distortions from crystal packing forces. Within the error limits of an extensive X-ray data set, B3LYP/6-31G* calculations were found to correctly reproduce all of the experimental bond distances and bond angles. The reliability and shortcomings of geometry calculations at other levels of theory are enumerated.
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