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The hydrogen storage capacity of C2H4V organometallic complex and its cation was obtained using second order Møller−Plesset (MP2) and density functional theory methods with different exchange and correlation functionals. A maximum of five and six hydrogen molecules can be adsorbed on C2H4V and C2H4V+compounds with gravimetric H2uptake capacities of 11.32 and 13.28 wt %, respectively. The effect of temperature and different exchange and correlation functionals on the adsorption energy of C2H4V(5H2) and C2H4V+(6H2) complexes was studied. The superiority of C2H4V+as a possible hydrogen storage material over C2H4V and other vanadium containing organometallic compounds was observed. Similar to isolated C2H4V and C2H4V+, after adsorption of a maximum of H2molecules on C2H4V and C2H4V+also, V as well as V+remain strongly bound to the C2H4substrate. Many-body analysis was carried out to study the nature of interactions between different molecules in a complex, and the contribution from different many-body energies to the binding energy of a complex.