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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.66 | -0.6261 | 1.39 | 0.0987 |
| 2 | 2.56 | 0.1408 | 3.05 | 0.6288 |
| 3 | 0.95 | -0.4544 | 1.56 | 0.1616 |
| 4 | 0.52 | -0.3296 | 1.00 | 0.1467 |
| 5 | 0.76 | -0.4040 | 1.33 | 0.1734 |
| 6 | 1.28 | -0.1361 | 1.86 | 0.4450 |
| 7 | 0.74 | 0.0487 | 1.02 | 0.3326 |
| 8 | 0.42 | -0.9029 | 1.21 | -0.1054 |
| 9 | 0.40 | -0.2842 | 0.89 | 0.2139 |
| 10 | 0.38 | -0.0589 | 0.64 | 0.1978 |
| 11 | 0.27 | -0.5318 | 0.87 | 0.0684 |
| 12 | 0.40 | -0.6440 | 1.15 | 0.1117 |
| 13 | 0.67 | -0.6171 | 1.58 | 0.2904 |
| 14 | 0.42 | -0.2779 | 0.97 | 0.2746 |
| 15 | 0.79 | -0.5115 | 1.42 | 0.1179 |
| 16 | 2.10 | 0.3995 | 2.36 | 0.6634 |
| 17 | 1.20 | 0.0592 | 1.59 | 0.4507 |
| 18 | 2.88 | 0.6848 | 3.30 | 1.0989 |
| 19 | 2.76 | 0.6854 | 3.25 | 1.1766 |
| 20 | 2.28 | 0.6395 | 2.84 | 1.2032 |
| 21 | 3.24 | 0.4446 | 3.73 | 0.9333 |
| 22 | 0.26 | -0.3228 | 0.77 | 0.1931 |
| 23 | 0.67 | -0.0137 | 0.94 | 0.2571 |
| 24 | 0.14 | -0.3638 | 0.51 | 0.0111 |
| 25 | 0.97 | -0.2684 | 1.46 | 0.2207 |
| 26 | 0.90 | -0.3427 | 1.45 | 0.2140 |
| 27 | 0.78 | -0.0647 | 1.35 | 0.5052 |
| 28 | 4.15 | 0.8640 | 4.66 | 1.3658 |
| MD | -0.11 | 0.41 | ||
| MAD | 0.40 | 0.42 | ||
| RMSD | 0.47 | 0.57 | ||