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 | -2.24 | -1.2803 | 0.64 | 1.5959 |
| 2 | 2.63 | 4.6635 | 1.61 | 3.6390 |
| 3 | 0.79 | 3.3394 | 2.71 | 5.2551 |
| 4 | -2.48 | 1.3978 | -1.89 | 1.9936 |
| 5 | -17.18 | -10.1728 | -17.42 | -10.4116 |
| 6 | -8.20 | 1.7593 | -8.11 | 1.8473 |
| 7 | -20.98 | -0.8472 | -23.59 | -3.4569 |
| 8 | -29.79 | -4.4213 | -30.96 | -5.5940 |
| 9 | -25.71 | 0.7087 | -25.69 | 0.7271 |
| 10 | -24.53 | 2.3201 | -25.08 | 1.7687 |
| 11 | -16.06 | 10.2730 | -14.82 | 11.5102 |
| 12 | -25.15 | 4.0794 | -26.08 | 3.1490 |
| 13 | -32.32 | 0.4130 | -35.28 | -2.5523 |
| 14 | -31.64 | 2.2653 | -32.88 | 1.0276 |
| 15 | -37.95 | 0.9188 | -38.09 | 0.7754 |
| 16 | -41.46 | 5.6192 | -43.33 | 3.7472 |
| 17 | -48.85 | -0.4317 | -49.52 | -1.1017 |
| 18 | -51.68 | 8.7879 | -51.44 | 9.0310 |
| 19 | -62.98 | 1.7969 | -63.28 | 1.4978 |
| 20 | -57.95 | 10.7664 | -57.70 | 11.0244 |
| 21 | -62.35 | 18.3856 | -62.05 | 18.6874 |
| 22 | -110.75 | -1.6928 | -112.90 | -3.8375 |
| 23 | -124.38 | 9.9134 | -124.37 | 9.9203 |
| 24 | -153.91 | -2.3366 | -158.20 | -6.6307 |
| 25 | -200.62 | 12.0799 | -200.57 | 12.1308 |
| MD | 3.13 | 2.63 | ||
| MAD | 4.83 | 5.32 | ||
| RMSD | 6.68 | 7.02 | ||