Allow spreadsheet entry for species with an emperical relationship (NASA, NASA9, Shomate)

VlachosGroup / pMuTT

Python Multiscale Thermochemistry Toolbox (pMuTT)

https://vlachosgroup.github.io/pMuTT/

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Allow spreadsheet entry for species with an emperical relationship (NASA, NASA9, Shomate) #186

Open wittregr opened 3 years ago

wittregr commented 3 years ago

Current spreadsheet entries support ab initio data from DFT simulations. pMuTT can also use empirical relationships (NASA, NASA9, Shomate) when creating input files for Chemkin (thermdat) or openMKM (therm.xml).

Allow spreadsheet entry of empirical relationships for some/all species in the reaction mechanism