WS22 database: combining Wigner Sampling and geometry interpolation towards configurationally diverse molecular datasets

The WS22 database provides a collection of molecular datasets that explores a broad configurational space of flexible organic molecules with varying sizes and complexity. It includes several chemical properties calculated with a quantum chemical (QM) method. Complementary to the structured datasets, this repository also provides the molecular geometries for the equilibrium structures together with the corresponding output of the QM frequency calculations. Details about the methodology, content, and structure of the WS22 datasets are provided in the README file included in this repository.WS22数据库提供了一系列分子数据集，用于探索尺寸与复杂度各异的柔性有机分子的广阔构象空间。该数据集包含了通过量子化学方法（quantum chemical method, QM）计算得到的多项化学性质。作为结构化数据集的补充，本存储库还提供了平衡结构的分子几何构型，以及与之对应的QM频率计算输出结果。有关WS22数据集的方法论、内容与结构细节，可参见本存储库内含的README文件。