Projects per year
Description
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
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
| Date made available | 2020 |
|---|---|
| Publisher | Data Repository for the University of Minnesota |
| Date of data production | Jan 1 1998 - Jan 1 2012 |
Projects
- 1 Finished
-
Integrated Tools for Computational Chemical Dynamics
Truhlar, D. G. (PI)
2/9/05 → 9/30/11
Project: Research project
Research output
- 2 Article
-
Generalized born solvation model SM12
Marenich, A. V., Cramer, C. & Truhlar, D. G., Jan 8 2013, In: Journal of Chemical Theory and Computation. 9, 1, p. 609-620 12 p.Research output: Contribution to journal › Article › peer-review
195 Scopus citations -
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
Marenich, A. V., Cramer, C. & Truhlar, D. G., May 7 2009, In: Journal of Physical Chemistry B. 113, 18, p. 6378-6396 19 p.Research output: Contribution to journal › Article › peer-review
Open Access13454 Scopus citations