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.<br> <br> 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 1951 datapoints for the "Existing" and 2443 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. <br>

BSE49是一款涵盖49种独特键型的键分离反应相关能量数据集，共计包含4502条能量数据。
该数据集包含两类标注的模型结构，分别为「已验证（Existing）」（带有对应实验数据的分子）与「假想（Hypothetical）」（无对应实验数据的分子）。其中「已验证」类别包含1951条数据点，「假想」类别包含2443条数据点。本数据集涉及的模型体系均为带有X-H、X-F、X-Cl、X-X及X-Y单键的中性分子，其中X与Y指代硼（B）、碳（C）、氮（N）、氧（O）、硅（Si）、磷（P）以及硫（S）。数据集的参考能量通过(RO)CBS-QB3方法计算得到。