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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.33 | 6.1287 | 35.33 | 6.1287 |
| 2 | 38.81 | 5.1124 | 38.81 | 5.1124 |
| 3 | 81.55 | 3.1508 | 81.55 | 3.1508 |
| 4 | 34.00 | 1.9034 | 34.00 | 1.9034 |
| 5 | 20.39 | 3.0903 | 20.39 | 3.0903 |
| 6 | 48.84 | 0.8386 | 48.84 | 0.8386 |
| 7 | 82.76 | -0.7432 | 82.76 | -0.7432 |
| 8 | 34.02 | 6.1173 | 34.02 | 6.1175 |
| 9 | 15.75 | 2.3537 | 15.69 | 2.2850 |
| 10 | 1.74 | 0.5407 | 1.67 | 0.4652 |
| 11 | 11.82 | 3.5233 | 11.82 | 3.5233 |
| 12 | 17.74 | 0.9372 | 17.74 | 0.9352 |
| 13 | 42.98 | 1.2755 | 42.98 | 1.2755 |
| 14 | 31.50 | 2.1967 | 31.50 | 2.1972 |
| 15 | 28.41 | 3.3055 | 28.42 | 3.3210 |
| 16 | 29.99 | -1.4082 | 29.98 | -1.4154 |
| 17 | 23.93 | 0.4273 | 23.93 | 0.4274 |
| 18 | 27.75 | -1.0511 | 27.76 | -1.0434 |
| 19 | 52.20 | -1.9994 | 52.20 | -1.9993 |
| 20 | 8.36 | -1.1362 | 8.37 | -1.1338 |
| 21 | 5.54 | 5.7443 | 5.55 | 5.7460 |
| 22 | 85.16 | -4.3441 | 85.16 | -4.3440 |
| 23 | 28.11 | 3.2135 | 28.12 | 3.2155 |
| 24 | 35.01 | -2.9903 | 35.02 | -2.9816 |
| 25 | 60.01 | 5.3139 | 60.32 | 5.6210 |
| MD | 1.66 | 1.67 | ||
| MAD | 2.75 | 2.76 | ||
| RMSD | 3.29 | 3.30 | ||