Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy

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Science  08 Aug 2014:
Vol. 345, Issue 6197, pp. 640-643
DOI: 10.1126/science.1254419

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  1. Fig. 1 Orthographic projections of a cluster cut from the benzene crystal along the two directions [101] and [–100].

    (A and B) The individual monomers are tinted according to a color scale ranging from red to white, which depends on the distance from the central benzene monomer. The projection along the [101] direction shows the T-shaped arrangement of nearest-neighbor benzene monomers.

  2. Fig. 2 Convergence of the components of the theoretical lattice energy.

    (A) Fragment types. (B) Correlation levels and geometry relaxation. Our estimated experimental lattice energy is shown as the red lines. Convergence of all contributions yields a theoretical lattice energy Embedded Image kJ/mol, where 0.76 kJ/mol is the uncertainty in the energy computation and 0.1 kJ/mol is from the uncertainty in relaxation to the 0-K geometry. Our best extrapolated 0-K experimental lattice energy is −55.3 ± 2.2 kJ/mol, as estimated in Table 2, where the error bars are due to experimental error in the sublimation enthalpy measurement and uncertainty in the 0-K extrapolation and ZPE.