For all the clusters under study, the geometries were optimized with M06-L functional owing to their moderate computational cost. This functional demonstrated good performance on the catalytic activity of trimetallic MOF nodes for the oxidative dehydrogenation and oxidation of light alkanes, CO 2 conversion, hydrocarbon adsorption. Additionally, this has also shown good agreement with experiments in ethylene dimerization on Ni and Co-substituted NU-1000 nodes. The def2-TZVP basis set was used for all the metals (M and M') and O atoms while def2-SVP basis set was used for C and H. The position of all the atoms was relaxed except the C atoms of the capping formate group to replicate the rigidity of MOF. The vibrational frequency calculations were further performed to confirm the nature of the intermediate with no negative frequencies and the transition state with one negative frequency. The Gibbs free energies and thermal correction to enthalpies were obtained at 473 K since the decarboxylation leading to missing linkers occurs at higher temperatures in experiments. All the DFT calculations were performed in Gaussian 16.