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 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. J. Phys. Chem. A 2023, 127, 27, 5637–5651. 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