Table 7. Analysis of Interaction Energies (in kcal mol–1)a in Br3 Motifs Found in Crystal Structures from the CSD with Br···Br Distances Set to the Sum of van der Waals Radii.
| refcode | ΔEint | ΔVelstat | ΔEoi | ΔEPauli | ΔEdisp |
|---|---|---|---|---|---|
| Other −C(sp3)–X | |||||
| CIKTOH59 | –10.78 | –6.24 | –5.10 | 14.89 | –14.33 |
| Simple Benzene Derivatives | |||||
| PUZHIB0543 | –8.63 | –4.69 | –4.05 | 11.63 | –11.52 |
| Aromatic Heterocycle Derivatives | |||||
| INEPIA60 | –9.62 | –7.01 | –5.30 | 16.69 | –14.01 |
| NABVIV14 | –6.38 | –4.59 | –3.15 | 7.13 | –5.76 |
| Nonsymmetrical Aromatic Derivatives | |||||
| BUSFOM61 | –12.55 | –10.80 | –7.88 | 22.17 | –16.03 |
| COCDED62 | –15.28 | –8.72 | –7.14 | 19.18 | –18.61 |
| COCGEH63 | –4.83 | –3.39 | –2.85 | 7.15 | –5.73 |
| FEDSEN64 | –14.71 | –8.49 | –6.02 | 16.96 | –17.17 |
| PAXREM65 | –12.07 | –7.35 | –5.93 | 16.12 | –14.91 |
| Aromatic Derivatives of 3-Fold Symmetry | |||||
| DEMCEE66 | –6.83 | –4.60 | –2.87 | 9.60 | –8.96 |
| GAPCAC67 | –5.72 | –3.99 | –3.07 | 8.31 | –6.97 |
| PEHGEP68 | –5.75 | –4.15 | –3.08 | 7.66 | –6.17 |
| QOLWET69 | –5.73 | –3.99 | –3.09 | 8.33 | –6.98 |
| QOLWIX69 | –5.79 | –4.07 | –3.07 | 8.27 | –6.92 |
a
Computed at the ZORA-BLYP-D3(BJ)/TZ2P level.