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. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.82 | -2.1117 | 1.31 | 0.0179 |
| 2 | 0.80 | -1.6159 | 2.43 | 0.0062 |
| 3 | -0.63 | -2.0332 | 1.36 | -0.0434 |
| 4 | -0.46 | -1.3131 | 0.90 | 0.0484 |
| 5 | -0.54 | -1.6966 | 1.08 | -0.0768 |
| 6 | -0.64 | -2.0600 | 1.01 | -0.4135 |
| 7 | 0.17 | -0.5164 | 0.94 | 0.2501 |
| 8 | -1.25 | -2.5733 | 1.07 | -0.2478 |
| 9 | -0.46 | -1.1410 | 0.82 | 0.1410 |
| 10 | -0.28 | -0.7245 | 0.29 | -0.1540 |
| 11 | -0.74 | -1.5375 | 0.94 | 0.1366 |
| 12 | -0.83 | -1.8704 | 1.27 | 0.2336 |
| 13 | -1.19 | -2.4759 | 1.46 | 0.1670 |
| 14 | -0.55 | -1.2499 | 0.93 | 0.2328 |
| 15 | -1.16 | -2.4565 | 0.91 | -0.3932 |
| 16 | 0.70 | -1.0046 | 1.50 | -0.1961 |
| 17 | -0.01 | -1.1504 | 1.14 | -0.0026 |
| 18 | 1.01 | -1.1925 | 2.23 | 0.0260 |
| 19 | 0.83 | -1.2376 | 2.22 | 0.1507 |
| 20 | 0.30 | -1.3392 | 1.86 | 0.2204 |
| 21 | 0.99 | -1.8129 | 2.68 | -0.1241 |
| 22 | -0.82 | -1.3990 | 0.71 | 0.1284 |
| 23 | -0.06 | -0.7406 | 0.72 | 0.0377 |
| 24 | -0.59 | -1.0931 | 0.47 | -0.0271 |
| 25 | -0.49 | -1.7308 | 1.09 | -0.1470 |
| 26 | -0.54 | -1.7794 | 1.12 | -0.1244 |
| 27 | -0.47 | -1.3055 | 1.16 | 0.3245 |
| 28 | 1.74 | -1.5513 | 3.48 | 0.1896 |
| MD | -1.53 | 0.01 | ||
| MAD | 1.53 | 0.15 | ||
| RMSD | 1.61 | 0.19 | ||