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3 results for “COSMO-RS”
Raw Data to "Prediction of acid pKa values in the solvent acetone based on COSMO-RS"
<p>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.</p> <p>Additional information on the file structure is given in the README file.</p>
QM and COSMO-RS calculation results and experimental data for: Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods
<p>This dataset contains the calculation results and the experimental data compiled from literature for the manuscript "Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods". Citations should refer directly to the manuscript (Chung, Y.; Green, W. H. Computing kinetic solvent effects and liquid phase rate constants using quantum chemistry and COSMO-RS methods. <em>J. Phys. Chem. A</em> <strong>2023</strong>, 127, 27, 5637–5651. doi: <a href="https://doi.org/10.1021/acs.jpca.3c01825">10.1021/acs.jpca.3c01825</a>).This includes:</p> <ul> <li>expt_data_collected.xlsx: Experimental rate constants of various liquid phase reactions collected from various sources</li> <li>For each levels of theory used for gas-phase quantum chemical calculations and COSMO-RS calculations: <ul> <li>Gas-phase quantum chemical calculation results (output log files) and computed gas phase rate constants</li> <li>COSMO-RS calculation results and computed solvation free energies</li> <li>Predicted liquid phase rate constants and relative rate constants </li> </ul> </li> </ul> <p> </p>
Supplementary data for the manuscript "Estimating the saturation vapor pressures of isoprene oxidation products C5H12O6 and C5H10O6 using COSMO-RS", submitted to Atmospheric Chemistry and Physics (Discussions)
<p>.cosmo and .energy files corresponding to two isoprene oxidation products</p>
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