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Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory
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See supplementary material at http://dx.doi.org/10.1063/1.4869686
for the aug-cc-pVDZ vs aug-cc-pVTZ CCSD(T) comparison; tables of CCSD(T), SCS-CCSD, and SCS(MI)-CCSD total energies and three-body interaction energies for the first 366 trimers; Cartesian coordinates of all 7750 trimers; DF-MP2 three-body interaction energies for all 7750 trimers; and Cartesian coordinates for a portion of the crystal lattice. [Supplementary Material]
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61.Reference 14 cites the value as 4.6 kJ mol−1, but Professor Beran has indicated to us that this is a typographical error and the correct value is 3.836 kJ mol−1 or 0.92 kcal mol−1.
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Coupled-cluster theory including single, double, and perturbative triple excitations [CCSD(T)] has been applied to trimers that appear in crystalline benzene in order to resolve discrepancies in the literature about the magnitude of non-additive three-body contributions to the lattice energy. The present results indicate a non-additive three-body contribution of 0.89 kcal mol−1, or 7.2% of the revised lattice energy of −12.3 kcal mol−1. For the trimers for which we were able to compute CCSD(T) energies, we obtain a sizeable difference of 0.63 kcal mol−1 between the CCSD(T) and MP2 three-body contributions to the lattice energy, confirming that three-body dispersion dominates over three-body induction. Taking this difference as an estimate of three-body dispersion for the closer trimers, and adding an Axilrod-Teller-Muto estimate of 0.13 kcal mol−1 for long-range contributions yields an overall value of 0.76 kcal mol−1 for three-body dispersion, a significantly smaller value than in several recent studies.
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