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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 37.68 | -2.9120 | 41.78 | 1.1936 |
| 2 | 10.80 | -0.8821 | 10.61 | -1.0735 |
| 3 | 39.81 | 4.8687 | 40.28 | 5.3386 |
| 4 | 33.22 | 7.3285 | 32.96 | 7.0720 |
| 5 | 16.93 | -1.8584 | 18.97 | 0.1847 |
| 6 | 35.44 | 17.1426 | 31.39 | 13.0898 |
| 7 | 19.17 | -3.1386 | 20.25 | -2.0634 |
| 8 | 7.29 | -0.6160 | 7.51 | -0.3988 |
| 9 | 27.60 | -10.5324 | 27.85 | -10.2751 |
| 10 | -0.14 | -1.1016 | -0.05 | -1.0070 |
| 11 | 31.31 | -3.7739 | 31.46 | -3.6154 |
| 12 | 8.43 | 3.2276 | 8.85 | 3.6459 |
| 13 | 3.26 | -0.6077 | 3.80 | -0.0725 |
| 14 | 27.13 | 4.5428 | 26.77 | 4.1838 |
| 15 | 11.09 | 0.0174 | 11.56 | 0.4899 |
| 16 | 10.07 | -16.0137 | 11.19 | -14.8949 |
| 17 | 15.80 | -1.2221 | 15.62 | -1.3961 |
| 18 | 5.88 | 1.3592 | 5.36 | 0.8418 |
| 19 | 8.65 | -4.7282 | 9.45 | -3.9327 |
| 20 | -6.50 | -6.9805 | -3.65 | -4.1288 |
| 21 | 19.01 | -8.5963 | 19.68 | -7.9324 |
| 22 | 13.83 | -2.2155 | 14.65 | -1.3990 |
| MD | -1.21 | -0.73 | ||
| MAD | 4.71 | 4.01 | ||
| RMSD | 6.61 | 5.76 | ||