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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 - MaRDI portal

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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

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DOI10.5281/zenodo.7747557Zenodo7747557MaRDI QIDQ6693410

Dataset published at Zenodo repository.

Author name not available (Why is that?)

Publication date: 17 March 2023

Copyright license: No records found.



Description

This dataset contains the calculation results and the experimental data compiled from literature forthe 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.J. Phys. Chem.A2023, 127, 27, 56375651. doi: 10.1021/acs.jpca.3c01825).This includes: expt_data_collected.xlsx: Experimental rate constants of various liquid phase reactions collected from various sources For each levels of theory used for gas-phase quantum chemical calculations and COSMO-RS calculations: Gas-phase quantum chemical calculation results(output log files) and computed gas phase rate constants COSMO-RS calculation results and computed solvation free energies Predicted liquid phase rate constants and relative rate constants






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