Conformational search and DFT calculation data investigating effect of geometry quantity, quality and energy calculation method on structure elucidation performance

This dataset contains macromodel conformational search input and output files, Gaussian DFT and GIAO calculation input and output files, as well as NMR description files for DP4 analysis.本数据集包含宏观模型构象搜索的输入输出文件，高斯DFT和GIAO计算输入输出文件，以及用于DP4分析的核磁共振(NMR)描述文件。