bigQM7w

This dataset contains structures, ground state properties and electronic spectra calculated with the range-separated hybrid DFT method, ωB97XD. All results are provided for 3 basis sets: 3-21G, def2SVP, def2TZVP. Results from baseline models PM6 and ZINDO are also provided. Geometries at all levels retain connectivities as encoded in the original SMILES.

本数据集包含采用长程杂化密度泛函理论（range-separated hybrid DFT）方法ωB97XD计算得到的分子结构、基态性质与电子光谱。所有结果均基于3种基组（basis set）生成：3-21G、def2SVP、def2TZVP。此外还提供了基准模型PM6与ZINDO的计算结果。所有计算层级下的分子几何构型均保留原始简化分子线性输入规范（SMILES）所编码的分子连接关系。