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Beilstein J. Org. Chem. 2018, 14, 1482–1490, doi:10.3762/bjoc.14.125
Graphical Abstract
Figure 1: (A) Dispersion is insufficient to bend the heptacene σ-dimer, but becomes sizable enough in nonacen...
Figure 2: Studied monomer cores and their abbreviations, adopted here.
Figure 3: Breakdown of the SAPT0/jun-cc-pVDZ total interaction energies into electrostatic and non-electrosta...
Figure 4: Decomposition of the SAPT0/jun-cc-pVDZ energy difference between the optimized and frozen dimers (i...
Figure 5: Structures and SAPT0/jun-cc-pVDZ interaction energy profiles with and without the charge penetratio...