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Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
CAlculation of NMR using Deep LEarning
DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure format
Compute Kinetic Isotope Effects using the Bigeleisen-Mayer equation
Quick Reaction Coordinate using Python
Python version of Grimme's D3-dispersion correction for Gaussian input/output
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