To carry out the electronic structure calculations, we use the pw.x module from the free and opensource software package Quantum ESPRESSO v6.5 (QE) . Modeling each MOF as periodic crystal, QE uses a plane-wave basis set representation of Kohn-Sham orbitals. We adopt standard computational settings commonly used for MOF structures . In details, we perform spinpolarized calculations using the Perdew-Burke-Ernzerhof (PBEsol) [ ] functional; norm-conserving pseudopotentials (PP) were used with a cut-off of . Ry. We acquire the pseudopotential files from the complementary, complete PP library, pslibrary v1.0.0 [ ] in unified pseudopotential format (UPF, v2.0.1). Along with these PPs, we use the semiempirical Grimme-D (D ) dispersion correction .