Negative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes.

Negative orbital (au) of the HOMO (-EHOMO) and LUMO energies (-ELUMO), HOMO–LUMO band gap energies that were calculated by PCM//DFT-DFT/B3LYP/6-31+G(d,p) using the PCM model (solvent–DMSO) and the theoretical excited energies (Eg) for dyes.本数据集涵盖染料的最高占据分子轨道（Highest Occupied Molecular Orbital, HOMO）与最低未占据分子轨道（Lowest Unoccupied Molecular Orbital, LUMO）的负轨道能（单位：原子单位（au），对应-E_HOMO与-E_LUMO）、HOMO-LUMO能隙，以及理论激发能（E_g）。其中，轨道能与能隙均基于极化连续介质模型（PCM），通过PCM//DFT-DFT/B3LYP/6-31+G(d,p)方法，以二甲基亚砜（DMSO）为溶剂计算得到。