The initial orientations of N2 and O2 molecules were based on Ref. , and those of CO2 on Ref. , which were determined through DFT calculations. Subsequently, the positions of both MOF atoms and the gas molecule were fully relaxed, with the cell parameters kept constant. SBU calculations using Gaussian type orbital basis sets were performed using ORCA version 5.0.1. DFT calculations employed the def2-TZVP basis set. To ensure consistency with MOF calculations, Grimme's DFT-D3 correction with Becke-Johnson damping was applied as well. However, as ORCA does not have default Becke-Johnson parameters for the HSE06 functional, the parameters used by Quantum-ESPRESSO were used, which are s6 = 1, a1 = 0.383, s8 = 2.310, and a2 = 5.685. We employed cc-pVDZ and cc-pVTZ for the CCSD(T) calculations and extrapolated these to approach the complete basis set limit following a recommended two-point formula. Given the large number of atoms in the SBUs ranging from 44 to 85, domain-based local pair natural orbital (DLPNO) CCSD(T) with "Normal" PNO thresholds was used to make CCSD(T) calculations feasible.