Publication data from the Simulation part for: "Charge Distribution in Cation...

All primary and processed data of the DFT calculation for the journal article. Each calculation (input and output files) is contained in one directory. Gaussian, 16 Revision B.01本数据集包含该期刊论文所涉密度泛函理论（DFT）计算的全部原始与经处理后的数据。每项计算（含输入文件与输出文件）均存储于单个目录中。本次计算所用软件为高斯（Gaussian）16 Revision B.01。