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r2SCAN-3c relative (ΔErel) and dimerization (ΔEdim) energies (in kcal/mol) of γ-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.
| Gas Phase | Water (C-PCM) | |||
|---|---|---|---|---|
| Structure | ΔErel | ΔEdim | ΔErel | ΔEdim |
| γ-CD2-HH | 0.0 (0.0) | −78.6 (−56.0) | 0.0 (0.0) | −51.1 (−20.5) |
| γ-CD1-HH | 8.1 (15.5) | −70.5 (−40.5) | 33.6 | −17.6 |
| γ-CD2-TT | 12.7 | −37.2 | 13.9 (15.7) | −37.2 (−4.8) |
| γ-CD1-TT | 46.9 | −31.7 | 31.9 | −19.3 |
