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

• Main Authors: Luchini, Guilian, Alegre-Requena, Juan V., Paton, Robert S.
• Format: Other/Unknown Material
• Language: English
• Published: Zenodo 2020
• Subjects: GoodVibes; Thermodynamics; Quantum Chemistry; automation; quasi-harmonic; quasi-RRHO; Orca
• Online Access: https://doi.org/10.5281/zenodo.3662846

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 </code> was run in the directory containing the calculation output (.log and .out) files.