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 | 0.88 | 0.0542 | 0.81 | -0.0181 |
| 2 | 2.05 | -0.5541 | 2.39 | -0.2066 |
| 3 | 2.88 | -0.4887 | 3.15 | -0.2238 |
| 4 | 4.27 | -0.6028 | 4.67 | -0.2036 |
| 5 | 4.49 | -0.6892 | 4.94 | -0.2447 |
| 6 | 4.20 | -0.2692 | 4.40 | -0.0735 |
| 7 | 4.34 | -0.3363 | 4.58 | -0.1036 |
| 8 | 5.67 | -1.0178 | 6.23 | -0.4575 |
| 9 | 5.76 | -0.9897 | 6.38 | -0.3693 |
| 10 | 5.43 | -0.6470 | 5.88 | -0.1989 |
| 11 | 5.46 | -0.5872 | 5.90 | -0.1542 |
| 12 | 5.74 | -0.4291 | 5.88 | -0.2944 |
| 13 | 6.01 | -0.7409 | 6.59 | -0.1645 |
| 14 | 6.02 | -0.6945 | 6.43 | -0.2788 |
| 15 | 0.28 | 0.0111 | 0.18 | -0.0864 |
| 16 | 7.21 | 1.2945 | 5.83 | -0.0947 |
| 17 | 5.83 | 0.5433 | 4.61 | -0.6796 |
| MD | -0.36 | -0.23 | ||
| MAD | 0.59 | 0.23 | ||
| RMSD | 0.67 | 0.28 | ||