The model predicts the hydrogen bond acceptor strength of monofunctional organic compounds from electronic ground-state properties of the single molecules. Local molecular parameters are used to quantify electrostatic, polarizability, and charge transfer components to hydrogen bonding, employing the ab initio and density functional theory levels HF/6−31G** and B3LYP/6−31G**. The model can handle lone pairs of intermediate and strong acceptor heteroatoms (N, O, S) as well as of weak acceptor halogens (F, Cl, Br) and includes also olefinic, alkyne, and aromatic π-bonds as weak HB acceptor sites. The training set size was 403 compounds.
The model is ready for use. It is available as a particular piece of software. This program requires third-party software in order to run AM1.