The minimum of the potential curve for the edge-to-face configuration is at about 5 Å, which agrees with previous experimental results and quantum calculations for benzene dimers. The fitted modified S-function potential curves for the face-to-face, edge-to-face, and edgeto-edge configurations are compared with the AFM-CG curves in Figure . The additional oscillatory term in the fitted potential improves the fit considerably compared with using the S-function form on its own. The fit is generally good with a RMSE between the final fitted model and the FG forces of 2.58 kcal mol -1 Å-1 , and with a RMSE for the torques of 4.67 kcal mol -1 , which is essentially identical to the corresponding values for the basis-set expansion. The CG potential curves with and without the pressure correction are similar, as shown in SM Figure ). The parameters used for the CG simulation of benzene are given in Table in the SM.