Official websites use .gov
A
.gov website belongs to an official
government organization in the United States.
Secure .gov websites use HTTPS
A lock (
) or https:// means you've safely
connected to the .gov website. Share sensitive
information only on official, secure websites.
r2SCAN-3c energetic ranking (ΔErel, in kcal/mol) of γ-CD conformer in C-PCM. In parentheses are the free energies.
| Structure | ΔErel | Solvation E |
|---|---|---|
| γ-CD2 | 0.0 (0.0) | −64.5 (−74.7) |
| γ-x08 | 0.5 (1.9) | −64.0 (−72.8) |
| γ-x09 | 0.5 (0.5) | −63.9 (−74.2) |
| γ-x24 | 0.8 (1.3) | −63.6 (−73.4) |
| γ-x42 | 1.3 (1.0) | −63.2 (−73.6) |
| γ-x38 | 1.3 (2.2) | −63.2 (−72.4) |
| γ-x31 | 4.1 | −60.4 |
