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. 2019 Sep 2;10(35):8265–8272. doi: 10.1039/c9sc90137j

Fig. 1. Plot of the original chain model ΔE + ZPE in kJ mol–1 in comparison with the corrected numbers for the same model. Also included is our previously unpublished “alternative chain model” and data from Lee et al.1 who employed the vdW-DF2 functional. Note that Lee et al. use 6 mmen-amines (1,1-dimethylenamine) per unit cell and the intermolecular interactions of amines across the ab-plane are treated more accurately due to a more extensive study with emphasis on understanding the role of these interactions.1 Additionally, Ni was not computed since it was shown to engage in single site adsorption and not chain formation shortly after the publication of the original work.2.

Fig. 1