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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 36.92 | 7.7208 | 36.92 | 7.7208 |
| 2 | 41.07 | 7.3724 | 41.07 | 7.3724 |
| 3 | 84.30 | 5.8989 | 84.30 | 5.8989 |
| 4 | 34.84 | 2.7420 | 34.84 | 2.7420 |
| 5 | 21.14 | 3.8429 | 21.14 | 3.8429 |
| 6 | 50.15 | 2.1543 | 50.15 | 2.1543 |
| 7 | 84.30 | 0.8015 | 84.30 | 0.8015 |
| 8 | 35.50 | 7.6030 | 35.50 | 7.6030 |
| 9 | 17.02 | 3.6187 | 17.01 | 3.6070 |
| 10 | 3.31 | 2.1066 | 3.29 | 2.0942 |
| 11 | 13.70 | 5.4012 | 13.70 | 5.4012 |
| 12 | 19.87 | 3.0673 | 19.87 | 3.0670 |
| 13 | 45.39 | 3.6925 | 45.39 | 3.6925 |
| 14 | 32.25 | 2.9541 | 32.25 | 2.9542 |
| 15 | 29.10 | 4.0033 | 29.11 | 4.0083 |
| 16 | 31.34 | -0.0590 | 31.31 | -0.0903 |
| 17 | 25.15 | 1.6462 | 25.15 | 1.6463 |
| 18 | 29.17 | 0.3711 | 29.17 | 0.3727 |
| 19 | 53.69 | -0.5122 | 53.69 | -0.5122 |
| 20 | 9.36 | -0.1387 | 9.36 | -0.1383 |
| 21 | 6.23 | 6.4290 | 6.23 | 6.4293 |
| 22 | 86.73 | -2.7728 | 86.73 | -2.7728 |
| 23 | 28.71 | 3.8063 | 28.71 | 3.8067 |
| 24 | 35.66 | -2.3410 | 35.66 | -2.3390 |
| 25 | 59.35 | 4.6456 | 59.42 | 4.7161 |
| MD | 2.96 | 2.96 | ||
| MAD | 3.43 | 3.43 | ||
| RMSD | 4.11 | 4.11 | ||