Data for: Electronic structure and magnetism of Al-doped tris(8-hydroxyquinoline)iron investigated by experiment and first-principle calculation

The uploaded data include raw data of experimental FTIR, XPS, M-H and theoretical molecule and cell structure, electron density, TDOS, PDOS, energy difference for the manuscript "Electronic structure and magnetism of Al-doped tris(8-hydroxyquinoline)iron investigated by experiment and first-principle calculation".本上传数据集包含对应论文《实验与第一性原理计算研究铝掺杂三(8-羟基喹啉)铁的电子结构与磁性》的各类原始数据，具体涵盖实验测得的傅里叶变换红外光谱（Fourier Transform Infrared Spectroscopy, FTIR）、X射线光电子能谱（X-ray Photoelectron Spectroscopy, XPS）及磁化-磁场（M-H）曲线的原始数据，同时包含理论计算所得的分子与晶胞结构、电子密度、总态密度（Total Density of States, TDOS）、分态密度（Partial Density of States, PDOS）与能量差数据。