Lattice parameters of studied MOFs; adsorption energy of SBU calculated using two basis sets; summary of calculation details; available experimental measurement data for the heat of adsorption; structure of studied MOFs; magnetic moment and charge of the extracted SBU; U parameters fitted to the HSE06 calculations results of the SBU; magnetization of the metal atom calculated using PBE and PBE+USBU; adsorption energy of SBU calculated using HSE06 and CCSD(T); adsorption energy of SBU calculated using PBE, PBE+Umetal, and HSE06; the SBUspecific U parameters and the metal-specific U parameters; change in the adsorption energy of SBUs with the U parameter; adsorption energy of MOF calculated using HSE06 and PBE+Umetal; adsorption energy of MOF and SBU calculated using HSE06; T1 values from CCSD(T) calculations of the SBU; U parameters fitted to the CCSD(T) calculation results of the SBU; O2