Another important aspect that is worth highlighting is that, in our simulations, we can obtain accurate data at very low pressure. Experimentally, however, the low-pressure regime is limited by the specifications of the available equipment in the laboratory. We use our data to estimate the impact of these experimental limitations in the low-pressure regime on the performance. For this, we consider two different scenarios. In the first, we assume that accurate data can be obtained above 5 mbar, and in a second scenario, we assume more routine experiments for which the minimum threshold was set at 25 mbar. In each scenario, the structures for which the CO 2 and N 2 reference isotherms did not have data points below the corresponding threshold, the fitting procedure failed or the obtained parameters were physically inexplicable, were discarded. We were left with 95 and 250 structures in each scenario, respectively. For those materials, it is important to realize the consequence of removing data points in the Henry regime. Figures 9 show that the impact on the purity is higher when isotherm data only above 25 mbar was used. Some materials adsorb CO 2 very strongly and from those materials 25 mbar is already outside the Henry regime. We can also observe that the lower the CO 2 concentration, the more the process performance is affected. We can quantify how the ranking is changed by computing the Spearman coefficient, which is a measure of how much the ranking of the material is impacted. Table shows the Spearman coefficients for the different cases. A Spearman coefficient of 1 implies that the ranking has not changed, while 0 indicates that the order has been completely lost.