BSE49, a diverse, high-quality benchmark dataset of separation energies of chemical bonds

BSE49 is a data set of 4502 energies associated with bond separation reactions of 49 unique bond types.

The dataset contains two different classifications of model structures referred to as “Existing” (molecules with associated experimental data) and “Hypothetical” (molecules with no associated experimental data). The dataset consists of 1969 datapoints for the "Existing" and 2533 datapoints for the "Hypothetical" class. The model systems present in the dataset are neutral molecules with X-H, X-F, X-Cl, X-X, and X-Y single bonds, where X and Y are B, C, N, O, Si, P, and S. The reference energies were calculated using the (RO)CBS-QB3 method.