One interesting trend from Figure is that the change from Grimme D2 to Grimme D3 decreases the magnitude of binding energy for PBE and PBEsol, but increases it for revPBE and RPBE. This is borne out it the numbers when you look at the dispersion contribution to the energy Referring to Table , the change between GD2 and GD3 changes the nature of the predictions of the motif for the full pore of norspermine for PBE, revPBE, and RPBE. As such, these cases deserve some scrutiny. Table shows the contribution of the dispersion correction to the energy of the different systems, in units of meV/atom. These numbers do make sense with the qualitative changes in the predictions. For PBE, interestingly enough, we see that the GD3 dispersion correction actually has smaller in magnitude energy contributions than GD2. This could happen based on the form of the different methods, as discussed above. As the SD motif becomes more favorable changing from GD2 to GD3, we see that the contribution of GD3 is larger in magnitude than for LD and LC, which qualitatively makes sense.