Data Supporting GoodVibes: Automating and applying thermodynamic corrections to harmonic frequency calculations

These files are provided in support of the use case in a recent manuscript showing the use of the Python package GoodVibes.

This data set contains Gaussian optimization and frequency calculations on 25 molecules, along with 25 corresponding ORCA single point energy calculations, a YAML file to dictate and format the reaction pathway, and example outputs of the tabulated thermochemistry and a PNG of the potential energy surface graph output.
To generate these output files, the command:

python -m goodvibes *.log --spc DLPNO --pes PhPy.yaml --graph PhPy.yaml -t 353.15 --imag --invertifreq -5 --media ethanol

was run in the directory containing the calculation output (.log and .out) files.

本数据集配套文件用于支撑近期一篇手稿中的应用案例，该案例展示了Python软件包GoodVibes的使用方法。

本数据集包含针对25个分子的Gaussian优化与频率计算结果，以及与之对应的25组ORCA单点能计算结果；同时提供了用于定义并格式化反应路径的YAML文件、整理后的热化学表格示例输出，以及势能面图谱输出的PNG图像文件。

若要生成此类输出文件，可执行如下命令：

python -m goodvibes *.log --spc DLPNO --pes PhPy.yaml --graph PhPy.yaml -t 353.15 --imag --invertifreq -5 --media ethanol

该命令需在存储有计算输出（.log与.out格式）文件的目录中执行。