In Figure , we present a comparison of the automated quantum chemistry-based workflow against the experimental and higher-level QM-derived data. The reference data are provided for a single atom in each molecule, so the calculated MCAs and MAAs are only evaluated for these labeled atom sites. However, such labels are not provided for the data in Figure . In this case, we use the highest calculated MAAs, although some associated sites have been compared to the molecular coordinates provided by Mood et al. and confirmed as the actual reaction centers.