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We investigate the cohesive energy of crystalline coronene by the dispersion-corrected methods DFT-D2, DFT-D3, and DFT-NL. For that purpose, we first employ bulk periodic boundary conditions and carefully analyze next all the interacting pairs of molecules within the crystalline structure. Our calculations reveal the nature and importance of the binding forces in every molecular pair tackled and provide revised estimates of the effects of two- and three-body terms, leading to accurate results in close agreement with experimental (sublimation enthalpies) reference values.Financial support by the “Ministerio de Economía y Competitividad” of Spain and the “European Regional Development Fund” through Project No. CTQ2011-27253. The work in Mons was supported by the “Programme d’Excellence de la Région Wallonne” (OPTI2MAT project) and FNRS-FRFC

Determining the cohesive energy of coronene by dispersion-corrected DFT methods: Periodic boundary conditions vs. molecular pairs