H " βxe ´βEpxq y x , ( ) with β " 1{pk B T q, k B the Boltzmann constant, Epxq the potential energy of the adsorbate at position x P R 3 inside the MOF (given by the force field described in Sec. . . ), and x¨y x an average over the volume comprising the unit cell of the MOF. We compute the average in eqn. , thereby mL of triethylamine is added to the solution. The solution is then placed in a Teflon lined Parr stainless steel autoclave and heated at K for hrs. It is subsequently cooled, slowly, to room temperature for hrs. The resulting evergreen-colored solid is purified with fresh DMF, fresh MeOH, and fresh acetone. The obtained Ni(PyC-m-NH 2 ) 2 is dried at K overnight.