| Summary: | 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: <code class="language-bash">python -m goodvibes *.log --spc DLPNO --pes PhPy.yaml --graph PhPy.yaml -t 353.15 --imag --invertifreq -5 --media ethanol -c 1 </code> was run in the directory containing the calculation output (.log and .out) files.
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