All of this leads to the inevitable conclusion that being able to accurately predict the motif and loading of a hypothetical MOF and amine combination is required to make accurate predictions of a sorbent's CO 2 capture performance. Prior work by Lee, et al. shows large changes in quantitative predictive quality for various functionals and van der Waals schemes for CO 2 adsorption energies . In this work, we evaluate the predictive accuracy of the density functional choice and dispersion corrections on amine configuration and loading. Though we are studying structures with known configurations, we approach each structure how we would study it if we had no knowledge of the true motif.