Gold-Nanoclusters

This dataset comprises log files of gold cluster structures employed for calculating HOMO/LUMO energy levels, HOMO–LUMO gaps, and oxidation potentials, and further provides a systematic comparison between the predictions obtained from the KAN model and the corresponding theoretical values.本数据集包含用于计算最高占据分子轨道（HOMO）/最低未占据分子轨道（LUMO）能级、HOMO-LUMO能隙以及氧化电位的金团簇结构日志文件，并进一步提供了KAN模型预测结果与对应理论值之间的系统性对比分析。