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  1. Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections

    Python 58 27

  2. CAlculation of NMR using Deep LEarning

    Python 13 2

  3. Python version of Grimme's D3-dispersion correction for Gaussian input/output

    Python 7 4

  4. Sterimol Archived

    Calculate Sterimol Parameters from Sructure Input/Output Files

    Python 13 4

  5. Quick Reaction Coordinate using Python

    Python 8 5

  6. Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation

    Python 11 4

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January 2021

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