Fig. 3: Dipole-correlated Coulomb singles (DCS) contributions to binding energies of ring–C70 complexes and correlation to structural features. | Nature Communications

Fig. 3: Dipole-correlated Coulomb singles (DCS) contributions to binding energies of ring–C70 complexes and correlation to structural features.

From: Coulomb interactions between dipolar quantum fluctuations in van der Waals bound molecules and materials

Fig. 3

A Binding energies for four ring–C70 host–guest complexes (R1–R4): PBE0+MBD results (orange), diffusion quantum Monte-Carlo reference (DQMC, blue line; error bars as boxes), PBE0+MBD including DCS (black line). DQMC reference data taken from ref. 16. The hosts for R1–R4 are 8-CPPA rings. B Measure of axial–radial asymmetry (fa), proximity measure (fd), and DCS contribution (fe) to binding energy (all values normalized to results for R4). Definition of axial and radial phenyl units of 8-CPPA via Pv plane shown in C.

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