toxic gases , dihydrogen , and carbon isotopes . The computational cost of cDFT was shown to be much lower compared to GCMC simulations, on the order of tens of seconds for the computation of one loading . To test the reliability of cDFT predictions, validation has been performed by comparing cDFT predictions with GCMC results or experiments. Fu et al. compare Monte Carlo and cDFT results for the loading of methane and dihydrogen for 1200 MOFs and show very good agreement. However, in both of these studies, the molecules are considered a single Lennard-Jones site and the comparisons were done for two pressures at one temperature. Other validations compare full adsorption isotherms predicted by cDFT with GCMC simulations or experiments, but they are limited to fewer than 10 MOFs . Therefore, a comprehensive validation of cDFT predictions with GCMC results is needed on a wide range of pressures and temperatures for single and non-single Lennard-Jones site molecules to test the reliability of cDFT predictions for screenings of thousands of MOFs. In addition, the studies mentioned above do not include validation of the cDFT predictions of the enthalpies of adsorption, which is a crucial property for process modeling and optimization as it is used to extrapolate isotherms in temperatures and to study heat exchanges.