For N 2 , the set of PC-SAFT parameters does not make a difference for any of the metrics, probably since the quadrupolarity of N 2 is negligible, so the non-polar parameters are We choose to describe CO 2 with Coulombic interactions and the 'PC-SAFT polar' set of parameters as this case has reduced MARD for adsorption isotherms and enthalpy of adsorption, and all calculations converged. These observations occur because CO 2 can have strong Coulombic interactions that change the adsorption properties. The run time is higher but not unreasonable and this additional computational cost increases the accuracy. The case with Coulombic interactions and 'PC-SAFT polar' set of parameters for CO 2 displays 1 MOFs with MARD for the enthalpy of adsorption higher than 100 % and these cases will be discussed in Sec. VIII B 3.