Generation and benchmarking of a diverse reaction database of quantum mechanical liquid-phase activation Gibbs free energies

Key Points

• To generate and benchmark a diverse database for predicting liquid-phase activation energy using quantum mechanical methods.
• Generated a reaction database of liquid-phase chemical reactions
• Utilized quantum mechanical calculations to estimate Gibbs free energies
• Benchmarking against existing methods to validate effectiveness
• Demonstrated improved predictive capability of activation energies
• Validated quantum mechanical approaches against experimental data
• Highlighted diverse reaction characteristics in the database