A computational study of the possibilities of contemporary theoretical chemistry as regards calculated thermodynamic properties for molecular crystals from first-principles is presented. The study is performed for a testing set of 22 low-temperature crystalline phases whose properties such as densities of phonon states, isobaric heat capacities, and densities are computed as functions of temperature within the quasi-harmonic approximation. Electronic structure and lattice dynamics are treated by plane-wave based calculations with optPBE-vdW functional. Comparison of calculated results with reliable critically assessed experimental data is especially emphasized.

Department of Physical Chemistry University of Chemistry and Technology Prague Technická 5 CZ 166 28 Prague 6 Czech Republic

Institute of Inorganic Chemistry and Jülich Aachen Research Alliance RWTH Aachen University Landoltweg 1 D 52056 Aachen Germany

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