In this paper, we validate that classical density functional theory (cDFT) is an accurate and efficient method for adsorbent property prediction in the screening of porous materials for a wide range of MOFs with CH 4 , N 2 and CO 2 as the adsorbates. For CO 2 , we introduce the calculations of Coulombic interactions to accurately describe the interactions between the MOF and the guest molecule in the cDFT framework. We show that with this cDFT framework, GCMC calculations of adsorption isotherms of over 500 MOFs can closely be reproduced when CH 4 is the adsorbate, and reasonably well when N 2 and CO 2 are the adsorbates. The enthalpy of adsorption is also well reproduced with the added benefit that cDFT calculations exhibit very low numerical uncertainty. In addition to reproducing GCMC results, cDFT runs between 42 and 15 000 times faster, predominantly depending on the volume of the unit cell of the porous material.