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.
| B2GPPLYP | B2GPPLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 27.05 | -2.1456 | 27.05 | -2.1456 |
| 2 | 32.16 | -1.5416 | 32.16 | -1.5416 |
| 3 | 77.63 | -0.7708 | 77.63 | -0.7708 |
| 4 | 29.19 | -2.9088 | 29.19 | -2.9088 |
| 5 | 17.08 | -0.2163 | 17.08 | -0.2163 |
| 6 | 47.12 | -0.8841 | 47.12 | -0.8841 |
| 7 | 82.79 | -0.7062 | 82.79 | -0.7062 |
| 8 | 27.09 | -0.8131 | 27.09 | -0.8130 |
| 9 | 11.94 | -1.4606 | 11.93 | -1.4715 |
| 10 | -2.03 | -3.2315 | -2.04 | -3.2430 |
| 11 | 6.16 | -2.1362 | 6.16 | -2.1362 |
| 12 | 15.34 | -1.4630 | 15.34 | -1.4633 |
| 13 | 40.80 | -0.8987 | 40.80 | -0.8988 |
| 14 | 26.67 | -2.6253 | 26.67 | -2.6252 |
| 15 | 23.55 | -1.5460 | 23.56 | -1.5416 |
| 16 | 28.25 | -3.1453 | 28.24 | -3.1643 |
| 17 | 21.78 | -1.7174 | 21.78 | -1.7174 |
| 18 | 26.52 | -2.2807 | 26.52 | -2.2792 |
| 19 | 51.91 | -2.2858 | 51.91 | -2.2858 |
| 20 | 7.51 | -1.9949 | 7.51 | -1.9945 |
| 21 | -2.94 | -2.7446 | -2.94 | -2.7443 |
| 22 | 92.68 | 3.1781 | 92.68 | 3.1781 |
| 23 | 24.32 | -0.5754 | 24.33 | -0.5750 |
| 24 | 35.69 | -2.3114 | 35.69 | -2.3095 |
| 25 | 57.56 | 2.8647 | 57.63 | 2.9339 |
| MD | -1.37 | -1.37 | ||
| MAD | 1.86 | 1.86 | ||
| RMSD | 2.06 | 2.07 | ||