Table 2. Analysis of Interaction Energies in Br3 Motifs Found in Crystal Structures from the CSD (in kcal mol–1)a.
| refcode | ΔEint | ΔVelstat | ΔEoi | ΔEPauli | ΔEdisp | ΔEsum | ΔEsyn |
|---|---|---|---|---|---|---|---|
| Other −C(sp3)–X | |||||||
| CIKTOH59 | –10.20 | –8.81 | –6.58 | 20.14 | –14.95 | –10.30 | 0.10 |
| Simple Benzene Derivatives | |||||||
| PUZHIB0543 | –8.69 | –5.60 | –4.59 | 13.64 | –12.15 | –8.83 | 0.14 |
| Aromatic Heterocycle Derivatives | |||||||
| INEPIA60 | –9.56 | –7.83 | –5.77 | 18.55 | –14.51 | –9.58 | 0.02 |
| NABVIV14 | –6.44 | –5.62 | –3.91 | 9.27 | –6.17 | –6.22 | –0.22 |
| Nonsymmetrical Aromatic Derivatives | |||||||
| BUSFOM61 | –12.38 | –12.58 | –8.97 | 25.94 | –16.77 | –12.56 | 0.18 |
| COCDED62 | –14.13 | –10.12 | –8.59 | 24.10 | –19.51 | –15.44 | 0.11 |
| COCGEH63 | –4.14 | –6.80 | –4.99 | 14.45 | –6.80 | –4.16 | 0.02 |
| FEDSEN64 | –15.08 | –10.49 | –7.14 | 20.80 | –18.25 | –15.21 | 0.13 |
| PAXREM65 | –12.17 | –11.21 | –8.09 | 24.07 | –16.95 | –12.16 | –0.01 |
| Aromatic Derivatives of 3-Fold Symmetry | |||||||
| DEMCEE66 | –6.79 | –5.23 | –3.16 | 10.86 | –9.25 | –6.60 | –0.19 |
| GAPCAC67 | –5.74 | –4.72 | –3.46 | 9.70 | –7.26 | –5.67 | –0.07 |
| PEHGEP68 | –5.29 | –8.66 | –5.69 | 16.50 | –7.44 | –5.25 | –0.04 |
| QOLWET69 | –5.58 | –7.06 | –4.74 | 14.24 | –8.02 | –5.47 | –0.11 |
| QOLWIX69 | –5.75 | –6.25 | –4.26 | 12.46 | –7.70 | –5.67 | –0.08 |
a
Computed at the ZORA-BLYP-D3(BJ)/TZ2P level.