Next, we predict retrosynthetic paths for the 435 molecules using the Manifold software package and select the 135 molecules which can be made in only one step from commercially available building blocks. From these 135 molecules, we select two (M10 and M19) for further study, based on building block availability and cost. For these two molecules, we compute the entire free energy reaction profile at the DFT level and show that their rate-determining barriers are 1.7 and 2.4 kcal/mol lower than that of DABCO. The molecule with the lowest barrier (M19) has higher barriers for the other steps compared to DABCO, but none of the barriers are competitive with the rate-determining barrier and is predicted to outperform DABCO.