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

    Python 51 23

  2. CAlculation of NMR using Deep LEarning

    Python 10 1

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

    Python 6 4

  4. Calculate Sterimol Parameters from Sructure Input/Output Files

    Python 11 4

  5. Quick Reaction Coordinate using Python

    Python 4 4

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

    Python 9 4

33 contributions in the last year

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Contribution activity

October 2020

bobbypaton has no activity yet for this period.

September 2020

10 contributions in private repositories Sep 1 – Sep 18

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