Table 3. Analysis of Interaction Energies in I3 Motifs Found in Crystal Structures from the CSD (in kcal mol–1).a.
| refcode | ΔEint | ΔVelstat | ΔEoi | ΔEPauli | ΔEdisp | ΔEsum | ΔEsyn |
|---|---|---|---|---|---|---|---|
| Simple Alkane Derivatives | |||||||
| IODOFO0444 | –10.91 | –17.62 | –11.92 | 34.99 | –16.36 | –9.86 | –1.05 |
| Simple Benzene Derivatives | |||||||
| HIBENZ1170 | –18.45 | –14.43 | –12.64 | 30.73 | –22.10 | –18.42 | –0.03 |
| ISAWIK71 | –10.18 | –10.82 | –8.24 | 21.21 | –12.33 | –9.98 | –0.20 |
| SAQZOY018 | –10.92 | –8.81 | –6.50 | 18.61 | –14.21 | –10.94 | 0.02 |
| UCENOG014 | –16.11 | –14.03 | –11.94 | 29.56 | –19.70 | –15.95 | –0.16 |
| UCEPAU4 | –12.79 | –11.97 | –9.01 | 24.20 | –16.01 | –12.59 | –0.31 |
| Aromatic Heterocycle Derivatives | |||||||
| BOWRUC0272 | –6.66 | –14.61 | –9.53 | 30.17 | –12.68 | –6.37 | –0.29 |
| Nonsymmetrical Aromatic Derivatives | |||||||
| QODRUW73 | –26.46 | –19.09 | –12.01 | 40.19 | –35.54 | –26.19 | –0.27 |
| TONVUP74 | –4.58 | –4.95 | –3.60 | 10.06 | –6.09 | –8.03 | 0.07 |
| XOGVOF0175 | –11.79 | –11.18 | –8.28 | 23.94 | –16.27 | –11.37 | –0.42 |
| Aromatic Derivatives of 3-Fold Symmetry | |||||||
| GANZUR67 | –7.95 | –9.62 | –6.29 | 17.66 | –9.71 | –7.65 | –0.30 |
| GAPBUV67 | –7.90 | –10.29 | –6.57 | 18.88 | –9.92 | –7.56 | –0.34 |
| LEFXEA76 | –15.23 | –12.54 | –8.92 | 24.51 | –18.28 | –15.09 | –0.14 |
a
Computed at the ZORA-BLYP-D3(BJ)/TZ2P level.