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
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
This page was built for dataset: 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
