For a temperature-induced spin crossover yielding an efficient gas capture and release, the change in the affinity must be large and the transition should occur near room temperature. In this work, the feasibility of this mechanism is assessed for the first time in silico by computing adiabatic energy differences and the associated changes in binding energies by adopting an accurate density-corrected scheme in DFT. The former is the total energy difference between the two spin states and represents the dominant contribution to enthalpy change upon spin transition. By assuming the entropic contributions as those reported previously, we estimate the target values of adiabatic energy differences between 0.2 and 0.6 eV for a spin crossover near room temperature.