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

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

Python tools for automating routine tasks encountered when running quantum chemistry computations.

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

Data used for testing overreact. Includes data related to a manuscript in preparation.

R script used for the preparation of the initial input file, i.e. merging of various studies by logFC (LogFC),