Figure 6
Computed crystal free-energy landscapes for a temperature of 298 K obtained using B86bPBE-XDM with the light basis set: (a) XXXI and (b) XXXII. Phonon calculations to evaluate the thermal free-energy corrections were only performed for the 16 lowest-energy structures of compound XXXI and the 26 lowest-energy structures of compound XXXII. The green circles indicate the structure that is the best match to the most-stable experimental polymorph, while the blue circles indicate the structure of a second, less-stable polymorph, including major and minor components for compound XXXI. |