A rather modern approach presented by Bidault and Chaudhuri utilizes the Quasi-Harmonic Approx-imation (QHA) with an energy correction (EC) formalism to describe the thermal and pressure-induced properties of molecular crystals. In this method, dispersion-corrected DFT optimization is carried out for molecular crystals at different pressures to obtain U 0 (V ), which represents energy variations with respect to the volume of a system. Subsequently, phonon calculations are applied to these optimized structures, from which the vibrational free energy, F vib (V, T ) can be obtained. Finally, QHA and EC is applied and the resulting Helmholtz free energy is expressed as