Authors
Braden D Kelly, William R Smith
Description
Figure S1: Parity plots comparing calculated and experimental results for∆ Ghyd in SPC/E water at T= 298.15 K and P= 1 bar for the 30 molecules of this study using MBIS–derived partial charges with the SPC/E water model. Fig.(a) shows our results using the B3LYP/ccpVTZ level of theory with vacuum derived charges (left) and OTFP (right) Fig.(b) shows our results using the MP2/cc-pVTZ level of theory with vacuum derived charges (left) and OTFP (right). 击 indicates results whose absolute error ei satisfies ei<