WS22_acrolein

Configurations of acrolein from WS22. The WS22 database combines Wigner sampling with geometry interpolation to generate 1.18 million molecular geometries equally distributed into 10 independent datasets of flexible organic molecules with varying sizes and chemical complexity. In addition to the potential energy and forces required to construct potential energy surfaces, the WS22 database provides several other quantum chemical properties, all obtained via single-point calculations for each molecular geometry. All quantum chemical calculations were performed with the Gaussian 09 program.

WS22数据集中的丙烯醛分子构型。WS22数据集将维格纳采样（Wigner sampling）与几何插值相结合，生成118万个分子构型，这些构型被平均分配至10个独立数据集，涵盖尺寸与化学复杂度各不相同的柔性有机分子。除构建势能面所需的势能与原子受力外，WS22数据集还提供了多种其他量子化学性质，所有性质均通过对每个分子构型进行单点计算得到。所有量子化学计算均通过Gaussian 09程序完成。