All results were obtained with the def2-QZVP basis set.
For each data point of the subset, the actual result in Eh and the
deviation from the reference value (Res. - Ref.; in kcal/mol) are given.
At the end of the table, mean (MD), mean absolute (MAD) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2011, 7, 291-309.
| B2PLYP | B2PLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.74 | -0.4321 | 3.22 | 0.0457 |
| 2 | 5.04 | 0.0208 | 5.43 | 0.4117 |
| 3 | 18.35 | -0.4505 | 19.58 | 0.7828 |
| 4 | 15.15 | -0.9694 | 16.51 | 0.3923 |
| 5 | 19.37 | -1.3239 | 21.14 | 0.4473 |
| 6 | 15.58 | -1.4224 | 17.62 | 0.6223 |
| 7 | 14.77 | -1.9682 | 16.99 | 0.2470 |
| 8 | -0.03 | -0.5598 | 0.39 | -0.1446 |
| 9 | 0.41 | -1.0933 | 1.53 | 0.0315 |
| 10 | 0.31 | -1.1420 | 1.50 | 0.0478 |
| 11 | -0.36 | -2.9833 | 2.68 | 0.0551 |
| 12 | 1.18 | -3.0188 | 4.35 | 0.1519 |
| 13 | 5.52 | -4.2247 | 10.14 | 0.3994 |
| 14 | 0.31 | -4.2800 | 4.66 | 0.0653 |
| 15 | 5.69 | -5.9740 | 12.06 | 0.3997 |
| 16 | 1.10 | -0.4087 | 1.64 | 0.1338 |
| 17 | 2.46 | -0.8330 | 3.62 | 0.3344 |
| 18 | 1.27 | -1.0501 | 2.48 | 0.1591 |
| 19 | 3.36 | -1.1924 | 4.85 | 0.3017 |
| 20 | 0.96 | -1.7470 | 2.91 | 0.2003 |
| 21 | 3.25 | -2.3686 | 5.81 | 0.1855 |
| 22 | 5.12 | -1.9749 | 7.37 | 0.2775 |
| MD | -1.79 | 0.25 | ||
| MAD | 1.79 | 0.27 | ||
| RMSD | 2.31 | 0.33 | ||