Obtaining the lattice energy of the anthracene crystal by modern yet affordable first-principles methods

Abstract

The non-covalent interactions in organic molecules are known to drive their self-assembly to form molecular crystals. We compare, in the case of anthracene and against experimental (electronic-only) sub-

Accurate Treatment of Large Supramolecular Complexes by Double-Hybrid Density Functionals Coupled with Nonlocal van der Waals Corrections

“…22,59 The inclusion of the E ABC term has a significant effect in both double-hybrid functionals. For revPBE0-DH-NL, the E ABC term gives 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 rise to a decrease of the MAE error (1.25 vs. 1.01 kcal/mol) and a change of sign in the ME (−0.65 vs. 0.40 kcal/mol) indicating a small underestimation with respect to the reference interaction energies.…”

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

“…Further consideration of additional shells is not expected to have a significant impact on the results, due to the well-known R −6(8) decay of these interactions and the small value for the interaction energies (much less than 1 kJ/mol) obtained for the dimers separated by the largest distances. 77 The lattice or cohesive energy can then be estimated by multiplying each of the interaction energies by the number (m i ) of symmetry-related pairs, thus giving…”

Intra‐ and Intermolecular Dispersion Interactions in [n]Cycloparaphenylenes: Do They Influence Their Structural and Electronic Properties?

“…One can calculate the lattice or cohesive energy through the set of unique dimer interactions within the unit cell [71][72][73]. Structural data for the unit cell, as taken from the Cambridge Crystallographic Data Centre (code archive CCDC 852989),…”