The results described above provide a consistent rationalization of reported experimental results. A study carried by Lim et al. found that monomeric species are the most common in EIMS spectra recorded from the analysis of an in situ gel synthesis of ZIF-8 at the very early stages of the nucleation, followed by the appearance of other species, containing up to four Zn atoms, whose concentrations decrease over time after 20 min of reaction. In our calculations, the most stable monomeric species, Zn 1 L 4 , have similar stability to the more stable dimeric and trimeric ones (Zn 2 L 7 and Zn 3 L 10 ), which suggests that in solution the three species would have similar populations. From a kinetics perspective, it can be thus expected that crystal growth will more likely take place from monomeric species than from dimeric species, since it will be kinetically more favorable to adapt the structure of a monomer to be inserted into a growing surface than to rearrange a larger, more rigid dimeric structure. This view is in agreement with the conclusions Moh et al. defined from the AFM analysis of steps heights on ZIF-8 surfaces, which suggest that crystal growth proceeds through the incorporation of monomeric species at the surface, as well as with observations by Balestra and Semino.