Title
Minnesota Solvation Database (MNSOL) version 2012
Published Date
2020-05-12
Authors
Group
Truhlar Research Group
Author Contact
Truhlar, Donald G (truhlar@umn.edu)
Type
Dataset
Abstract
The Minnesota Solvation Database consists of a collection of 3037 experimental free energies of solvation or transfer free energies for 790 unique solutes in 92 solvents (including water) and gas-phase M06-2X/MG3S optimized molecular geometries in Cartesian coordinates for the corresponding solutes. All of the 790 solutes in this database (541 neutrals and 249 singly-charged ions) contain at most the following elements: H, C, N, O, F, Si, P, S, Cl, Br, and I.
Description
The Minnesota Solvation Database and User Manual is available for download as a .zip file named MNSolDatabase-v2012.
Funding information
Sponsorship:
Office of Naval Research (N00014-05-1-0538); National Science Foundation (CHE07-04974); Minnesota Supercomputing Institute
Referenced by
Marenich, Aleksandr V., Christopher J. Cramer, and Donald G. Truhlar. "Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions." The Journal of Physical Chemistry B 113.18 (2009): 6378-6396.
Marenich, Aleksandr V., Christopher J. Cramer, and Donald G. Truhlar. "Generalized born solvation model SM12." Journal of chemical theory and computation 9.1 (2013): 609-620.
License
The database is licensed under CC-BY-NC-ND. For academic, government, and other non-profit organizations, the database is free of charge and can be downloaded at the bottom of this page.
For commercial use the database is available for a fee of $6000 (one-time payment). Commercial organizations may purchase a license via the University of Minnesota Technology Commercialization Office or via email at exprlic@umn.edu.
Suggested Citation
Marenich, Aleksandr V; Kelly, Casey P; Thompson, Jason D; Hawkins, Gregory D; Chambers, Candee C; Giesen, David J; Winget, Paul; Cramer, Christopher J; Truhlar, Donald G.
(2020). Minnesota Solvation Database (MNSOL) version 2012.
Retrieved from the Data Repository for the University of Minnesota,
https://doi.org/10.13020/3eks-j059.