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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.29 | -0.9962 | 1.19 | -0.0976 |
| 2 | 2.16 | -0.2586 | 2.83 | 0.4105 |
| 3 | 0.56 | -0.8374 | 1.37 | -0.0339 |
| 4 | 0.34 | -0.5058 | 0.93 | 0.0833 |
| 5 | 0.45 | -0.7122 | 1.15 | -0.0115 |
| 6 | 0.67 | -0.7507 | 1.36 | -0.0558 |
| 7 | 0.70 | 0.0119 | 1.11 | 0.4224 |
| 8 | 0.00 | -1.3231 | 1.05 | -0.2746 |
| 9 | 0.20 | -0.4780 | 0.84 | 0.1605 |
| 10 | 0.25 | -0.1857 | 0.62 | 0.1780 |
| 11 | 0.10 | -0.6988 | 0.92 | 0.1242 |
| 12 | 0.14 | -0.8985 | 1.15 | 0.1060 |
| 13 | 0.14 | -1.1490 | 1.29 | 0.0045 |
| 14 | 0.21 | -0.4933 | 0.93 | 0.2278 |
| 15 | 0.23 | -1.0741 | 1.04 | -0.2611 |
| 16 | 1.70 | -0.0029 | 2.06 | 0.3569 |
| 17 | 0.86 | -0.2831 | 1.38 | 0.2361 |
| 18 | 2.23 | 0.0274 | 2.75 | 0.5529 |
| 19 | 2.06 | -0.0060 | 2.69 | 0.6153 |
| 20 | 1.55 | -0.0903 | 2.26 | 0.6180 |
| 21 | 2.54 | -0.2597 | 3.23 | 0.4334 |
| 22 | 0.00 | -0.5815 | 0.66 | 0.0822 |
| 23 | 0.60 | -0.0848 | 0.97 | 0.2931 |
| 24 | 0.03 | -0.4678 | 0.50 | -0.0039 |
| 25 | 0.60 | -0.6440 | 1.25 | 0.0148 |
| 26 | 0.54 | -0.7019 | 1.27 | 0.0295 |
| 27 | 0.42 | -0.4164 | 1.19 | 0.3470 |
| 28 | 3.35 | 0.0626 | 4.06 | 0.7743 |
| MD | -0.49 | 0.19 | ||
| MAD | 0.50 | 0.24 | ||
| RMSD | 0.62 | 0.32 | ||