thermochemistry topic
GoodVibes
Calculate quasi-harmonic free energies from Gaussian output files with temperature and other corrections
overreact
⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.
conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
combustion_toolbox
A MATLAB-GUI based open-source tool for solving gaseous combustion problems
crane
A MOOSE application dedicated to general Chemical ReAction NEtworks for plasma chemistry and thermochemistry problems.
thermoanalysis
Stand-alone thermochemistry in python for ORCA and Gaussian.
pMuTT
Python Multiscale Thermochemistry Toolbox (pMuTT)
AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.