Lattice energy, nailed?

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Science  08 Aug 2014:
Vol. 345, Issue 6197, pp. 619-620
DOI: 10.1126/science.1257250

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The ability to calculate the interaction energy between benzene molecules in a crystal may appear to be merely a competitive goal of computational chemists. Yet, this turns out to be a myopic view. Accurate calculation of the energy needed to break up a simple organic crystal into its component molecules is an important step toward capturing the energetics of more complex organic and biomolecular systems. It is also crucial for understanding crystallization, which is vital for controlling the quality of pharmaceuticals and other organic compounds. On page 640 of this issue, Yang et al. (1) show how challenging it is to get an accurate (within 1 kJ/mol) estimate of the energy difference between a static benzene crystal lattice and infinitely separated benzene molecules (see the figure).