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  1. fixDistance fixDistance Public

    Fix distance in the bond of interest for a manual scan in Gaussian.

    Python

  2. manual-scan-TS manual-scan-TS Public

    This code make a manual scan for a transition state (TS) structure by searching the minimal energy during the optimization.

    Python

  3. AIMD AIMD Public

    Shell

  4. Extraer-E-log_files-cvs Extraer-E-log_files-cvs Public

    After a Gaussan calculation finished, the energy can be extracted by Goodvibes software. This script extracts the electronic free energy with the corrections and generate a cvs file with the name o…

    Python

  5. To_Built_the_Supporting_Information To_Built_the_Supporting_Information Public

    In this repository there are two codes"SI-agrega-nivel-teoría-nombre-file-SPE.py" which adds the level of theory used in the calculation at the end of the name of the file. The code "SI_Con-XYZ-cr…

    Python

  6. Compare_CREST_DFT-energies Compare_CREST_DFT-energies Public

    This code consider the extracted energies from CREST and DFT in a conformational sampling search and then put everything together in a file to track the order of the conformers and their energies.

    Python