Marques, EstebanEstebanMarquesDe Gendt, StefanStefanDe GendtPourtois, GeoffreyGeoffreyPourtoisvan Setten, MichielMichielvan Setten2023-08-022023-06-112023-08-0220231420-3049WOS:000987646100001https://imec-publications.be/handle/20.500.12860/41710Benchmarking First-Principles Reaction Equilibrium Composition PredictionJournal article10.3390/molecules28093649WOS:000987646100001DENSITY-FUNCTIONAL THEORYZETA VALENCE QUALITYGAUSSIAN-BASIS SETSELECTRONIC-STRUCTUREATOMS LIDFTENTHALPIESDEPOSITIONDESIGNTHERMOCHEMISTRYMEDLINE:37175062