TABS: A database of molecular structures

A database of minimum energy structures for 1641 molecules is constructed using the B3LYP density functional with an augmented, correlation consistent, polarized, valence triple-zeta basis set. The molecules all contain one or more carbon atoms and may have one or more H, N, O, F, S, Cl, and Br atoms. The molecules contain up to 34 atoms and 246 electrons. The database contains at least 25 molecules representing each of 24 functional categories. The database provides a reasonably large, moderately accurate, balanced, and consistent set of molecular structures that is useful for the study of inter-relationships among properties of molecules of organic, biochemical, and pharmaceutical interest.