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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 37.24 | 8.0405 | 37.24 | 8.0405 |
| 2 | 40.07 | 6.3687 | 40.07 | 6.3687 |
| 3 | 85.04 | 6.6376 | 85.04 | 6.6376 |
| 4 | 34.78 | 2.6805 | 34.78 | 2.6805 |
| 5 | 20.30 | 2.9958 | 20.30 | 2.9958 |
| 6 | 49.98 | 1.9810 | 49.98 | 1.9810 |
| 7 | 84.73 | 1.2308 | 84.73 | 1.2308 |
| 8 | 35.80 | 7.9030 | 35.80 | 7.9030 |
| 9 | 16.09 | 2.6926 | 16.08 | 2.6835 |
| 10 | 3.78 | 2.5753 | 3.77 | 2.5657 |
| 11 | 12.87 | 4.5725 | 12.87 | 4.5725 |
| 12 | 20.53 | 3.7275 | 20.53 | 3.7273 |
| 13 | 46.06 | 4.3606 | 46.06 | 4.3606 |
| 14 | 32.10 | 2.7989 | 32.10 | 2.7990 |
| 15 | 28.75 | 3.6476 | 28.75 | 3.6513 |
| 16 | 31.30 | -0.0956 | 31.29 | -0.1143 |
| 17 | 24.95 | 1.4492 | 24.95 | 1.4492 |
| 18 | 29.51 | 0.7114 | 29.51 | 0.7126 |
| 19 | 54.09 | -0.1147 | 54.09 | -0.1147 |
| 20 | 6.38 | -3.1214 | 6.38 | -3.1210 |
| 21 | 4.64 | 4.8384 | 4.64 | 4.8387 |
| 22 | 86.27 | -3.2250 | 86.27 | -3.2250 |
| 23 | 27.58 | 2.6786 | 27.58 | 2.6789 |
| 24 | 34.58 | -3.4189 | 34.58 | -3.4174 |
| 25 | 55.04 | 0.3430 | 55.10 | 0.3999 |
| MD | 2.49 | 2.49 | ||
| MAD | 3.29 | 3.29 | ||
| RMSD | 3.94 | 3.94 | ||