Table 6. Analysis of Interaction Energies (in kcal mol–1)a in Cl3 Motifs Found in Crystal Structures from the CSD with Cl···Cl Distances Set to the Sum of van der Waals Radii.
| refcode | ΔEint | ΔVelstat | ΔEoi | ΔEPauli | ΔEdisp |
|---|---|---|---|---|---|
| Simple Alkane Derivatives | |||||
| HEXCET1446 | –8.23 | –8.31 | –3.88 | 19.24 | –15.28 |
| NUXJUM0447 | –4.88 | –5.36 | –2.39 | 12.49 | –9.62 |
| UNUYOT0448 | –6.40 | –4.85 | –2.74 | 10.40 | –9.22 |
| XAXCOQ0149 | 0.14 | –0.53 | –1.51 | 5.98 | –3.80 |
| Other −C(sp3)–X | |||||
| EREQAT50 | –8.08 | –4.67 | –2.35 | 9.54 | –10.60 |
| NIVSIW51 | –4.83 | –2.85 | –1.84 | 8.03 | –8.18 |
| UXIYOQ0252 | –5.16 | –3.57 | –1.89 | 7.65 | –7.35 |
| Aromatic Heterocycle Derivatives | |||||
| XAXTUL53 | –6.00 | –5.18 | –3.04 | 13.58 | –11.37 |
| Nonsymmetrical Aromatic Derivatives | |||||
| ISURUL54 | –8.89 | –6.27 | –3.04 | 14.18 | –13.76 |
| MEQBOA55 | –8.30 | –3.79 | –2.66 | 9.50 | –11.35 |
| ROFHUP56 | –8.43 | –4.26 | –3.30 | 10.28 | –11.15 |
| Aromatic Derivatives of 3-Fold Symmetry | |||||
| VALQEE0116 | –2.81 | –2.08 | –1.61 | 6.01 | –5.13 |
| VEWJIQ24 | –2.83 | –2.09 | –1.61 | 6.01 | –5.14 |
| XEHMAY22 | –3.16 | –2.25 | –1.60 | 6.42 | –5.72 |
| Fullerene Derivatives | |||||
| CARROE45 | –41.36 | –20.19 | –10.22 | 49.21 | –60.15 |
| VODWOB57 | –30.10 | –14.20 | –8.36 | 35.13 | –42.67 |
| YEFNII58 | –33.07 | –9.81 | –6.03 | 25.89 | –43.11 |
a
Computed at the ZORA-BLYP-D3(BJ)/TZ2P level.