Accurate GW frontier orbital energies of 134 kilo molecules of the QM9 dataset.

A dataset of HOMO/LUMO energies of the QM9 dataset computed at GW level of theory.

本数据集包含QM9数据集 (QM9 dataset) 中采用GW理论级别 (GW level of theory) 计算得到的最高占据分子轨道 (HOMO, Highest Occupied Molecular Orbital) 与最低未占据分子轨道 (LUMO, Lowest Unoccupied Molecular Orbital) 能量数据。