Supplementary Data for "Resolving the Structures of AlM2O4+ (M = Fe, Co) through Multireference Methods"

This dataset contains computational input/output files, converged wave function files, experimental IRPD spectra, molecular geometries, and energy summary spreadsheets supporting the multireference and KS-DFT results reported in the manuscript.本数据集涵盖计算输入/输出文件、收敛波函数文件、实验红外光解离光谱（IRPD）、分子几何构型以及能量汇总电子表格，可为本文稿件中报道的多参考方法与KS密度泛函理论（KS-DFT）计算结果提供支撑。