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
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