Dataset of "N-Heterocyclic Olefin Functionalization for Proton-Responsive and Electronically Tuned Excited States in Ir(III) Complexes"

The dataset contains XYZ coordinates obtained after DFT structure optimization used for TDDFT calculations.本数据集收录经密度泛函理论（Density Functional Theory，DFT）结构优化所得的XYZ坐标，该类坐标可用于含时密度泛函理论（Time-Dependent Density Functional Theory，TDDFT）计算。