Data set related to the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons"

Input/output files for Gaussian calculations, data sets for all plots shown in the manuscript "Efficient prediction of Nucleus Independent Chemical Shifts for polycyclic aromatic hydrocarbons", C code for the NICS calculations through the dipolar model and python code for the NICS calculations through the tight-binding model described in the manuscript.本数据集包含高斯（Gaussian）计算的输入输出文件、论文《多环芳烃核独立化学位移的高效预测》中所有绘图所用的数据集、基于偶极模型（dipolar model）的核独立化学位移（Nucleus Independent Chemical Shifts，NICS）计算的C语言代码，以及本论文中提及的基于紧束缚模型（tight-binding model）的核独立化学位移计算的Python代码。