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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| BPBE | BPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.92 | 6.7152 | 35.92 | 6.7152 |
| 2 | 39.02 | 5.3218 | 39.02 | 5.3218 |
| 3 | 82.35 | 3.9497 | 82.35 | 3.9497 |
| 4 | 34.17 | 2.0725 | 34.17 | 2.0725 |
| 5 | 20.29 | 2.9923 | 20.29 | 2.9923 |
| 6 | 49.05 | 1.0518 | 49.05 | 1.0518 |
| 7 | 83.19 | -0.3123 | 83.19 | -0.3123 |
| 8 | 34.37 | 6.4712 | 34.37 | 6.4712 |
| 9 | 15.07 | 1.6748 | 15.04 | 1.6391 |
| 10 | 1.44 | 0.2415 | 1.40 | 0.2040 |
| 11 | 11.69 | 3.3862 | 11.69 | 3.3862 |
| 12 | 17.91 | 1.1077 | 17.91 | 1.1068 |
| 13 | 43.44 | 1.7394 | 43.44 | 1.7393 |
| 14 | 31.47 | 2.1674 | 31.47 | 2.1677 |
| 15 | 28.23 | 3.1281 | 28.24 | 3.1435 |
| 16 | 30.02 | -1.3763 | 29.93 | -1.4727 |
| 17 | 23.92 | 0.4180 | 23.92 | 0.4180 |
| 18 | 27.81 | -0.9884 | 27.82 | -0.9834 |
| 19 | 52.46 | -1.7352 | 52.46 | -1.7352 |
| 20 | 8.32 | -1.1791 | 8.32 | -1.1778 |
| 21 | 5.38 | 5.5814 | 5.38 | 5.5823 |
| 22 | 85.72 | -3.7788 | 85.72 | -3.7787 |
| 23 | 27.87 | 2.9717 | 27.87 | 2.9729 |
| 24 | 34.96 | -3.0386 | 34.97 | -3.0328 |
| 25 | 59.05 | 4.3537 | 59.26 | 4.5622 |
| MD | 1.72 | 1.72 | ||
| MAD | 2.71 | 2.72 | ||
| RMSD | 3.28 | 3.29 | ||