view article
Figure 11
(a)–(d) The heat capacity for five com­pounds obtained from calorimetry (green solid line), DFT Γ-point calculations with acoustic mode frequencies of 50 cm−1 (orange circles) and HAR_NoMoRe (violet dashed line). (e)–(h) The difference between heat capacity from calorimetry and DFT Γ-point calculations with acoustic mode frequencies of 50 cm−1 (orange dots), HAR_NoMoRe (solid green line) and NoMoRe (dashed blue line). (i)–(l) Same as parts (e)–(h), but for data cut-off at 0.8 Å resolution. The heat capacity was com­puted only for tem­per­a­tures for which the calorimetric data were available. Plots are generated for (a)/(e)/(i) α-glycine, (b)/(f)/(j) β-glycine, (c)/(g)/(k) L-alanine, and (d)/(h)/(l) naphthalene.

IUCrJ
Volume 12| Part 1| January 2025| Pages 123-136
ISSN: 2052-2525
https://doi.org/10.1107/S2052252524011862