Replication Data of Kästner group for: "Determination of Accessibility and Sp...

In this dataset, all simulation data are listed. That includes all geometry optimizations and single-point calculations and the conformational sampling. Furthermore, the...本数据集收录了全部模拟数据，涵盖所有几何优化（geometry optimizations）、单点能计算（single-point calculations）以及构象采样（conformational sampling）相关内容。此外，……