Data publication: Simulation results on Aminophenyl Viologen

Structural and electronic properties simulated using DFT/PBE level of theory with TS dispersion correction as implemented in FHI-Aims code.本数据集的结构与电子性质，通过FHI-Aims代码实现的、结合TS色散校正（TS dispersion correction）的密度泛函理论（Density Functional Theory，DFT）/Perdew-Burke-Ernzerhof（PBE）理论级别进行模拟计算得到。