Two Faces of the Two Phase Thermodynamic Model

Abstract

<div>The quantum harmonic model and the two-phase thermodynamics method (2PT) are widely used to obtain quantum corrected properties such as isobaric heat capacities or molar entropies. 2PT heat capacities were calculated inconsistently in the literature, and the excellent correlations are due to error cancellation for organic liquids. We reanalyzed the performance of different quantum corrections on the heat capacities of common organic solvents against experimental data. The accuracy of the computations was also assessed with the determination of the self-diffusion coefficients.</div><div><br></div>