Minnesota Solvation Database Home Page

Minnesota Solvation Database Home Page


Date of most recent change to this page:   January 2, 2007
Date of version 3.0:   January 2, 2006

Minnesota Solvation Database version 3.0

The Minnesota Solvation Database contains experimental aqueous solvation free
energies for 274 neutral solutes (including the water dimer), 112 ionic solutes, and 31
clustered ions containing a single water molecule. The database also contains 2,072
solvation free energies for neutral solutes in 90 different organic solvents, and
143 transfer free energies between water and 16 different organic solvents for 93 neutral
solutes. Gas-phase optimized geometries for all of the neutral
and ionic solutes in the database are also included. All of the solutes in this database
contain at most the following elements: H, C, N, O, F, Si, P, S, Cl, and Br.

Citations:

If this database is used for published work, the following citation should be given:
Kelly, C. P.; Thompson, J. D.; Hawkins, G. D.; Chambers, C. C.;
Giesen, D. G.; Winget, P.; Cramer, C. J.; Truhlar, D. G.
Minnesota Solvation Database version 3.0, University of Minnesota
Minneapolis, MN 55455-0431, 2007.

Availability:

The aqueous portion of the database has been described in:
"SM6: A Density Functional Theory Continuum Solvation Model for
Calculating Aqueous Solvation Free Energies of Neutrals, Ions,
and Solute-Water Clusters", Kelly, C. P.; Cramer, C. J.; Truhlar, D. G.
J. Chem. Theory Comput. 2005, 1, 1133.
and in:
"Aqueous Solvation Free Energies of Ions and Ion-Water Clusters Based
on An Accurate Value for the Absolute Solvation Free Energy of the Proton",
Kelly, C. P.; Cramer, C. J.; Truhlar, D. G., J. Phys. Chem. B, 2006, 110, 16066.
The organic portion of the database has been described in:
"Towards the Development of an Improved Implicit Solvent Model for
Neutrals and Ions in Nonaqueous Solvents", Kelly, C. P.; Cramer, C. J.; Truhlar, D. G.
Manuscript in Preparation
The User's manual is available free of charge: