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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oPBE | oPBE-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.90 | -4.5223 | -2.86 | -4.4783 |
| 2 | 20.77 | -1.1096 | 20.52 | -1.3606 |
| 3 | 7.06 | -0.1371 | 7.05 | -0.1531 |
| 4 | 1.23 | 0.2374 | 0.84 | -0.1456 |
| 5 | 0.14 | -0.7851 | 0.83 | -0.0961 |
| 6 | 3.47 | 0.8456 | 3.01 | 0.3886 |
| 7 | 12.68 | 1.5298 | 12.49 | 1.3388 |
| 8 | 19.09 | -3.8129 | 19.07 | -3.8329 |
| 9 | 8.79 | 1.8472 | 8.46 | 1.5242 |
| 10 | 0.59 | -2.9925 | 2.84 | -0.7385 |
| 11 | -8.53 | -10.4443 | -0.23 | -2.1443 |
| 12 | 53.30 | 6.3487 | 52.52 | 5.5707 |
| 13 | 38.61 | 2.5747 | 37.31 | 1.2747 |
| 14 | 24.72 | 0.5185 | 24.66 | 0.4575 |
| 15 | 7.54 | 0.2843 | 7.55 | 0.2913 |
| 16 | 10.06 | -0.7452 | 10.08 | -0.7292 |
| 17 | 25.21 | -1.7727 | 25.81 | -1.1697 |
| 18 | 10.20 | -0.9621 | 9.91 | -1.2481 |
| 19 | 3.73 | -0.8710 | 3.71 | -0.8880 |
| 20 | 16.98 | -3.2492 | 16.91 | -3.3212 |
| 21 | 1.07 | 0.1299 | 0.89 | -0.0511 |
| 22 | 3.80 | 0.5671 | 4.05 | 0.8201 |
| 23 | 4.78 | -0.4763 | 5.12 | -0.1393 |
| 24 | 11.06 | -1.4603 | 11.16 | -1.3593 |
| 25 | 25.79 | -0.6964 | 25.91 | -0.5764 |
| 26 | 16.19 | -1.9653 | 16.05 | -2.1093 |
| 27 | 57.71 | -6.4570 | 58.69 | -5.4820 |
| 28 | 32.43 | 1.2096 | 32.33 | 1.1056 |
| 29 | 9.59 | -2.3145 | 9.42 | -2.4765 |
| 30 | 9.29 | -0.2066 | 8.90 | -0.5976 |
| 31 | 12.33 | -1.7167 | 13.39 | -0.6557 |
| 32 | 2.40 | -4.7038 | 2.63 | -4.4688 |
| 33 | 11.13 | 5.5137 | 9.92 | 4.3027 |
| 34 | 7.75 | 0.4942 | 7.99 | 0.7282 |
| MD | -0.86 | -0.60 | ||
| MAD | 2.16 | 1.65 | ||
| RMSD | 3.14 | 2.29 | ||
| max | 6.35 | 5.57 | ||
| min | -10.44 | -5.48 | ||