A spreadsheet of all molecules used in this study.

For ease of comparison, the parm column gives the molecular ID from the corresponding Matos et al. paper [74], followed by the SMILES, name, the experimental HFE, the experimental uncertainty, the HFE values calculated by Matos et al. and their uncertainties, followed by our results. The ti_A_c_tip3p_gaff2.11 column contains the A_c convergence metric values with GAFF2.11 and TIP3P, the ti_tip3p_gaff2.11 column gives the calculated TI values, and the ti_uncertainty_tip3p_gaff2.11 column contains our error estimates from the calculations. What follows are analogous columns for the calculations with GAFF2.11 and OPC3 and GAFF2.11 with OPC; the GAFF1.81 with TIP3P calculations, followed by the RDKit canonical SMILES, and the RDKit molecular descriptors (their definitions can be found in the RDKit documentation and the references therein), followed by the same descriptors normalized by molecular weight. Finally, the tip3p_errors column lists the errors from the HFE calculations using GAFF2.11 and TIP3P, analogously for opc3_errors and opc_errors; mobley_errors contains the errors from the Matos et al. calculations; the last six columns give the A_c and HFE values from the 3 additional replicas with GAFF2.11 and TIP3P from this work. The author declares that no competing interests exist.
(CSV)