The pz case is qualitatively similar to the bpac case except that in this case CO can be converged in S=1 and that CO2 in S=1 adopts a side on configuration perpendicular to the pyrazine rings with the Fe coordinated to the CO2 carbon. The same configuration was predicted by Culp et al. for the Hofmann-like clathrate Fe(pz)[M(CN)4] (M = Pt and Ni) using DFT. We note a similar binding configuration of H2, N2, and CO in the MOF and in the molecular fragment.