Increased supply of shale gas is driving the need to discover efficient catalysts for conversion of natural gas to liquids for use as fuel and chemicals to optimize energy consumption. De/hydrogenation reactions are essential to gas to liquid conversions. In this work we investigate the energetics of a Co²⁺ catalyst supported on a Metal Organic Framework (MOF) NU-1000 for ethene hydrogenation. A small metal-oxo cluster (~10 atoms) model is evaluated and compared to a large cluster (~70 atoms) model. Density Functional Theory (DFT) is used for calculating the energies of intermediates from a previously proposed reaction mechanism for Co²⁺ on NU-1000. The code Gaussian-09 with M06-L functional and basis sets Def2-SVP (H, C, O) and Def2-TZVPP (Co) are selected. Three spin states (triplet, quintet, and septet) are evaluated for the small cluster model and compared to the corresponding large cluster model. Our results indicate a stronger correlation in the relative change in Gibbs free energies for higher spin states than the lower spin states for the 2 models considered.