Published August 23, 2022
| Version v2
Dataset
Open
Raw Data to "Prediction of acid pKa values in the solvent acetone based on COSMO-RS"
Authors/Creators
- 1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany
- 2. Dassault Systemes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany
Description
This data is a supplement to the publication entitled "Prediction of Acid pKa Values in the Solvent Acetone based on COSMO-RS" in the Journal of Computational Chemistry (DOI:10.1002/jcc.26864). The data includes initial starting structures as inputs for conformer searches using COSMOconf (versions 2020 and 2021) in combination with TURBOMOLE (version 7.3). The corresponding output files serve as inputs for the calculation of Gibbs free energies using COSMO-RS as provided by COSMOtherm.
Additional information on the file structure is given in the README file.
Files
README_v2.md
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Additional details
Related works
- Is supplement to
- Journal article: 10.1002/jcc.26864 (DOI)