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. Author manuscript; available in PMC: 2020 May 4.
Published in final edited form as: J Chem Theory Comput. 2019 Feb 4;15(2):1146–1158. doi: 10.1021/acs.jctc.8b00603

Table 8.

Summary of solvent effect on molecular polarizability calculations for 11 models. Comparisons are made for the molecular polarizabilities between the measured (AE), the means of residue polarizabilities without solvent effect (Am) and the residue polarizabilities with solvent effect taken into account (As).

Models Average Difference (%) Average Absolute Error (%)
(AE - As)/AE (AE - Am)/AE (Am -As)/Am |AE - As|/AE |AE - Am|/AE |Am - As|/Am
AL 0.42 0.85 −0.44 1.66 1.55 0.56
AE 1.04 0.32 0.73 1.66 1.19 0.78
Exp_USF 4.13 0.43 3.70 4.19 2.02 3.70
Exp_VSF 4.67 −0.34 4.97 4.88 2.26 4.97
USF-pGM 2.73 0.39 2.33 3.05 2.20 2.48
VSF-pGM 3.32 0.09 3.20 3.54 2.35 3.20
VSF-pGM2 1.15 −2.26 3.31 2.28 2.84 3.31
USF-Linear 2.31 0.32 1.97 2.90 2.27 2.36
VSF-Linear 3.25 1.32 1.92 3.51 2.52 2.16
USF-Amoeba 2.46 0.33 2.11 2.99 2.33 2.39
VSF-Amoeba 2.18 −0.02 2.17 2.57 2.18 2.29

AE: experimental polarizability

Am: calculated average polarizability without inter-molecule polarization.

As: calculated average polarizability in liquid-phase with inter-molecule polarization.