The COSMO-RS Database ADFCRS-2010 contains 1892 compounds, mostly solvents and small molecules. This database consists of ADF COSMO result (.coskf) files, which are results of ADF quantum mechanical calculations using COSMO, with settings suitable for use in our COSMO-RS module. The geometries have been optimized with ADF. We expect the database to make the COSMO-RS functionality much easier and faster (the time-consuming DFT step is already done ..) to use. See also the COSMO-RS tutorials, and COSMO-RS manual.
Instructions below are intended for those who want to download the COSMO-RS Database ADFCRS-2010.
SCM gratefully acknowledges Prof. Sandler's group at the University of Delaware, for making available the starting point for this database. The work of the Sandler group is based in part on earlier work by the group of Prof. Liu at Virginia Technical University, reported in these papers:
Mullins, E.; Oldland, R.; Liu, Y.A.; Wang, S.; Sandler, S.I.; Chen, C.-C.; Zwolak, M.; Seavey, K.C. Sigma-Profile Database for Using COSMO-Based Thermodynamic Methods. Ind. Eng. Chem. Res. 2006, 45 (12), 4389-4415.
Mullins, E.; Liu, Y.A.; Ghaderi, A.; Fast, S.D. Sigma Profile Database for Predicting Solid Solubility in Pure and Mixed Solvent Mixtures for Organic Pharmacological Compounds with COSMO-Based Thermodynamic Methods. Ind. Eng. Chem. Res. 2008, 47 (5), 1707-1725.
Phillips, K.L.; Sandler, S.I.; Greene, R.W.; Di Toro, D.M. Quantum Mechanical Predictions of the Henry's Law Constants and Their Temperature Dependence for the 209 Polychlorinated Biphenyl Congeners. Environ. Sci. Technol. 2008, 42 (22), 8412-8418.
All structures in the database differ from those in the papers above, as they are the result of ADF geometry optimizations.
The database contains CAS Registry Numbers. CAS Registry Number is a Registered Trademark of the American Chemical Society.
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