When comparing the relative error, IAST predictions were closer to the binary GCMC calculations than the predictions given by the extended DSL model. This was true for all the different conditions, structures, and guest molecules. One can see that the median relative error for both molecules, using IAST, is less than 5% compared to 10% when using extended DSL. In each case, we had 1250 data points and the outliers counted for almost 10%. These outliers represent the data lying outside the whiskers of the box plot. However, some of them are due to inaccurate binary GCMC calculations, which are usually at very low pressures. From these results, one can conclude that IAST provides good predictions of binary adsorption data for the set of diverse structures over the temperature, and CO 2 partial pressure range of interest. These results are of no surprise. It was previously established, in multiple studies, that IAST accurately predicts binary CO 2 and N 2 adsorption isotherms for zeolites and MOFs using computational data.