QM9-OR: DFT Optimized Geometries and Optical Rotations for Selected QM9 Molecules

The QM9-OR data set consists of 121,416 molecules extracted from the original QM9 data set. For each molecule, the coordinate geometry is optimized using density functional theory, and the calculated specific rotations at three wavelengths using CAM-B3LYP/6-31G** are provided. The number of chiral centers and the absolute configurations are also provided for each molecule. Data set is a binary file in NumPy (npy) format. Each entry contains the following: index number, InChI identifier, Cartesian coordiantes, one-hot encoded atom type (H, C, N, O, F), chiral centers, and calculated optical rotations at 355 nm, 589.3 nm, and 633 nm.QM9-OR数据集由121416个分子构成，这些分子提取自原始QM9数据集。针对每个分子，其坐标几何结构均通过密度泛函理论（density functional theory）完成优化，同时提供了采用CAM-B3LYP/6-31G**方法在三种波长下计算得到的比旋光度。此外，每个分子的手性中心数量与绝对构型也一并给出。该数据集为NumPy（npy）格式的二进制文件，每条数据包含以下内容：索引编号、InChI标识符、笛卡尔坐标、独热编码的原子类型（氢、碳、氮、氧、氟）、手性中心信息，以及在355 nm、589.3 nm和633 nm波长下计算得到的旋光度。