Table 7. Theoretical results (BP86 functional, ADF program) for (1) confined in a crystal cavity as calculated with the QM/MM method (Å).
| Basis set | GS | ES | Δ | Experimental Δ |
|---|---|---|---|---|
| DZ | 3.209 | 2.995 | −0.214 | −0.136 (8) |
| TZP | 3.336 | 3.179 | −0.157 |
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.