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.
Experimental vs. r2SCAN-D3BJ/def2-TZVP(gCP) optimized cell parameters of the β-cyclodextrin crystal structure. Cell parameters in Å, angle in degrees, and volume in Å3. Δ% is the percentage of error. Energies are in kcal/mol.
| a | b | c | β | Volume | Cohesive H | Cohesive G | |
|---|---|---|---|---|---|---|---|
| r2SCAN-D3BJ/ def2-TZVP (gCP) |
16.867 | 25.339 | 15.849 | 113.185 | 6226.575 | −91.4 | −64.2 |
| EXP | 19.056 | 24.415 | 15.698 | 109.463 | 6886.183 | -- | -- |
| Δ% | 12.5 | −4.8 | −2.0 | −3.6 | 8.0 | -- | -- |
