Apart from the two frequently observed features, the performance of promising MOFs containing one of the remaining five chemical features is shown in to examine the role of those features in DAC application. Among them, PAR, identified through screening study using classical force fields as one of effective features for CO2 capture in humid conditions, appeared frequently in the results from the DAC-SIM as well. The strong dispersion force created between parallel benzene rings form selective pockets conducive to capturing CO2. Due to its larger molecular size and unique pi bonds between C and O atoms, CO2 is more responsive to the chemical environment dominated by dispersion forces, unlike H2O. Furthermore, PAR is less affected by the stronger electrostatic interactions induced by H2O in comparison to CO2. As a result, 9 out of 11 promising MOFs containing PAR show high selectivity, with KH ratio for CO2 to H2O exceeding 100.