Benchmarking First-Principles Reaction Equilibrium Composition Prediction.

ABSTRACT: The availability of thermochemical properties allows for the prediction of the equilibrium compositions of chemical reactions. The accurate prediction of these can be crucial for the design of new chemical synthesis routes. However, for new processes, these data are generally not completely available. A solution is the use of thermochemistry calculated from first-principles methods such as Density Functional Theory (DFT). Before this can be used reliably, it needs to be systematically benchmarked. Although various studies have examined the accuracy of DFT from an energetic point of view, few studies have considered its accuracy in predicting the temperature-dependent equilibrium composition. In this work, we collected 117 molecules for which experimental thermochemical data were available.

SUBMITTER: Marques EA 

PROVIDER: S-EPMC10179931 | biostudies-literature | 2023 Apr

REPOSITORIES: biostudies-literature