All results were obtained with the aug-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 | 27.66 | -1.5418 | 27.66 | -1.5418 |
| 2 | 34.15 | 0.4546 | 34.15 | 0.4546 |
| 3 | 78.98 | 0.5842 | 78.98 | 0.5842 |
| 4 | 28.99 | -3.1131 | 28.99 | -3.1131 |
| 5 | 18.38 | 1.0771 | 18.38 | 1.0771 |
| 6 | 47.81 | -0.1939 | 47.81 | -0.1939 |
| 7 | 82.88 | -0.6182 | 82.88 | -0.6182 |
| 8 | 27.65 | -0.2487 | 27.65 | -0.2487 |
| 9 | 13.28 | -0.1164 | 13.27 | -0.1312 |
| 10 | -1.15 | -2.3463 | -1.16 | -2.3618 |
| 11 | 7.81 | -0.4927 | 7.81 | -0.4926 |
| 12 | 16.18 | -0.6234 | 16.18 | -0.6238 |
| 13 | 41.79 | 0.0872 | 41.79 | 0.0872 |
| 14 | 26.65 | -2.6537 | 26.65 | -2.6536 |
| 15 | 23.72 | -1.3840 | 23.72 | -1.3781 |
| 16 | 28.80 | -2.5990 | 28.77 | -2.6253 |
| 17 | 22.49 | -1.0113 | 22.49 | -1.0113 |
| 18 | 26.81 | -1.9929 | 26.81 | -1.9909 |
| 19 | 52.07 | -2.1311 | 52.07 | -2.1311 |
| 20 | 8.57 | -0.9260 | 8.57 | -0.9255 |
| 21 | -2.32 | -2.1200 | -2.32 | -2.1196 |
| 22 | 90.73 | 1.2344 | 90.73 | 1.2344 |
| 23 | 24.41 | -0.4927 | 24.41 | -0.4922 |
| 24 | 35.58 | -2.4244 | 35.58 | -2.4218 |
| 25 | 58.54 | 3.8424 | 58.64 | 3.9356 |
| MD | -0.79 | -0.79 | ||
| MAD | 1.37 | 1.38 | ||
| RMSD | 1.71 | 1.72 | ||