Skip to main content
. Author manuscript; available in PMC: 2018 Mar 1.
Published in final edited form as: J Mol Graph Model. 2016 Dec 21;72:70–80. doi: 10.1016/j.jmgm.2016.12.011

Table 4.

Comparison of total solvation energies calculated by different implicit solvent models with the respective values calculated by in explicit solvent for small molecules. RMSD is the root mean square deviation between the total solvation energy calculated by respective implicit solvent models and explicit solvent model. R2 is Pearson correlation coefficient between the values calculated using implicit solvent models and ones calculated in explicit solvent.

Method PCM
(DISOLV)
param. set 1		 COSMO
(DISOLV)
param. set 1		 S-GB
(DISOLV)
param. set 1		 GB (GBNSR6)
param. set 1
RMSD,
kcal/mol		 1.560 1.567 1.669 1.292
R2 0.966 0.9655 0.955 0.957
Method PCM
(DISOLV)
param. set 2		 COSMO
(DISOLV)
param. set 2		 S-GB
(DISOLV)
param. set 2		 PCM
(MCBHSOLV)
param. set 2
RMSD,
kcal/mol		 1.604 1.611 1.639 1.787
R2 0.872 0.872 0.860 0.820