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r2SCAN-3c relative (ΔErel) and dimerization (ΔEdim) energies (in kcal/mol) of β-CD dimers in the gas phase and in water C-PCM. In parentheses are the free energies. H and T stand for Head and Tail sides.
| Structure | Gas Phase | Water (C-PCM) | ||
|---|---|---|---|---|
| ΔErel | ΔEdim | ΔErel | ΔEdim | |
| β-CD1-HH | 0.0 (2.4) | −64.6 (−35.2) | 9.2 | −35.6 |
| β-CD2-HH | 8.3 (0.0) | −56.2 (−37.6) | 0.0 (0.0) | −44.8 (−15.7) |
| β-CD2-TT | 29.7 | −34.8 | 8.3 (7.1) | −36.5 (−8.7) |
| β-CD1-TT | 48.1 | −16.5 | 41.3 | −3.5 |
