Calculating Liquid-Phase Entropy using Real Gas Model within QM/PCM Framework

Key Points

• The aim is to calculate liquid-phase entropy more accurately using a real gas model within a quantum mechanical framework.
• Utilized a polarizable continuum model to assess liquid-phase entropy.
• Compared results with conventional ideal gas model estimates.
• Conducted thermodynamic calculations to evaluate differences.
• Found that using the real gas model significantly reduces entropy overestimations.
• Demonstrated improved accuracy in thermodynamic predictions for liquid-phase molecules.