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 | 4.42 | -5.3856 | 7.26 | -2.5487 |
| 2 | 5.54 | -4.1233 | 7.71 | -1.9531 |
| 3 | 5.36 | -6.0056 | 8.34 | -3.0260 |
| 4 | 4.65 | -4.3874 | 6.99 | -2.0472 |
| 5 | 5.65 | -3.0640 | 7.27 | -1.4402 |
| 6 | 7.01 | -3.8974 | 9.08 | -1.8305 |
| 7 | 6.81 | -6.2427 | 10.13 | -2.9196 |
| 8 | 6.91 | -4.9781 | 9.55 | -2.3400 |
| 9 | 6.57 | -6.9577 | 10.10 | -3.4344 |
| 10 | 4.81 | -6.6156 | 8.36 | -3.0669 |
| 11 | 4.57 | -8.3983 | 8.76 | -4.2096 |
| 12 | 4.97 | -7.8037 | 9.02 | -3.7497 |
| 13 | 5.96 | -5.2667 | 8.79 | -2.4357 |
| 14 | 4.70 | -5.4648 | 7.74 | -2.4193 |
| 15 | 2.98 | -12.0655 | 8.74 | -6.3051 |
| 16 | 0.40 | -1.9765 | 0.75 | -1.6252 |
| 17 | 6.90 | -3.7657 | 8.20 | -2.4657 |
| 18 | 2.98 | -3.3680 | 4.07 | -2.2763 |
| 19 | 9.45 | -5.4346 | 11.58 | -3.2962 |
| 20 | 4.30 | -6.3490 | 6.75 | -3.8969 |
| 21 | 5.32 | -4.7867 | 7.18 | -2.9257 |
| 22 | 3.27 | -5.8620 | 5.61 | -3.5179 |
| 23 | 5.36 | -5.1168 | 7.44 | -3.0382 |
| 24 | 5.00 | -4.8191 | 6.88 | -2.9416 |
| 25 | 8.69 | -10.6067 | 12.85 | -6.4508 |
| 26 | -0.87 | -10.5402 | 3.77 | -5.9009 |
| 27 | 6.12 | -9.0714 | 9.88 | -5.3098 |
| 28 | 16.13 | -9.9166 | 19.93 | -6.1240 |
| 29 | 12.83 | -10.6232 | 17.08 | -6.3724 |
| 30 | 15.26 | -12.6960 | 20.74 | -7.2205 |
| 31 | 15.27 | -10.1418 | 20.00 | -5.4051 |
| 32 | 15.79 | -11.7733 | 18.96 | -8.5980 |
| 33 | 22.56 | -17.0013 | 28.35 | -11.2074 |
| 34 | 14.67 | -17.7511 | 20.77 | -11.6502 |
| 35 | 29.47 | -21.9682 | 38.00 | -13.4385 |
| 36 | 27.00 | -20.0606 | 32.43 | -14.6315 |
| MD | -8.17 | -4.78 | ||
| MAD | 8.17 | 4.78 | ||
| RMSD | 9.47 | 5.82 | ||