In the case of Fe, the ground state of the bare MOF is S=1 and the ∆EI-L between S=1 and S=0 is comparable to the bpac counterpart. When CO2 is adsorbed, the ∆EI-L increases only marginally, and less compared to the previous For Mn, the ∆EI-L are overall smaller than the Fe case, and the trend correlates well with the binding strength and bond distances. A positive value of ∆EI-L is here predicted only for CO (0.897 eV). For Ni, the bare MOF is in S=1 as for the bpac case, and S=0 could not be converged. The adiabatic energy differences are smaller than the previous MOF case and the smallest value is found for CO (∆EH-L=1.920 eV), consistent with the strongest bonding and shortest distance in HS (M-gas=1.966 Å).