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. 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 5.

Comparison of the total solvation energy calculated by different implicit solvent models with the respective values obtained from the experimental data for small molecules. RMSD is the root mean square deviation between the total solvation energy calculated by respective implicit solvent models and experimental hydration energies. R2 is Pearson correlation coefficient between the values calculated using implicit solvent models and experimental hydration energies.

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		 1.431 1.436 1.667 1.277
R2 0.929 0.929 0.906 0.923
Method PCM
(DISOLV)
param. set 2		 COSMO
(DISOLV)
param. set 2		 GB
(DISOLV)
param. set 2		 PCM
(MCBHSOLV)
param. set 2
RMSD,
kcal/mol		 1.195 1.196 1.290 1.493
R2 0.920 0.919 0.916 0.874