Table 3. MAE (kcal/mol) for Different Exchange-Correlation Functionals on Set-2.
| functionals | MAE |
|---|---|
| PBE | 4.13 |
| B3LYP | 5.07 |
| PBE0 | 5.17 |
| M06 | 4.42 |
| SCAN | 3.48 |
| SCAN0 | 4.00 |
| LC-ωPBE | 4.42 |
| B2PLYP | 6.26 |
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.