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 | 3.58 | 0.4084 | 3.99 | 0.8242 |
| 2 | 6.20 | 1.1787 | 6.52 | 1.5009 |
| 3 | 21.67 | 2.8748 | 22.61 | 3.8117 |
| 4 | 17.39 | 1.2741 | 18.50 | 2.3831 |
| 5 | 21.26 | 0.5667 | 22.87 | 2.1824 |
| 6 | 18.13 | 1.1284 | 20.04 | 3.0449 |
| 7 | 17.07 | 0.3286 | 19.14 | 2.3975 |
| 8 | 0.13 | -0.3982 | 0.59 | 0.0563 |
| 9 | 0.70 | -0.8010 | 1.58 | 0.0815 |
| 10 | 0.52 | -0.9278 | 1.66 | 0.2090 |
| 11 | -0.43 | -3.0479 | 2.57 | -0.0484 |
| 12 | 0.82 | -3.3794 | 3.74 | -0.4558 |
| 13 | 4.97 | -4.7656 | 9.29 | -0.4469 |
| 14 | -0.10 | -4.6946 | 4.07 | -0.5245 |
| 15 | 4.90 | -6.7573 | 10.77 | -0.8942 |
| 16 | 1.40 | -0.1056 | 1.91 | 0.3989 |
| 17 | 3.03 | -0.2642 | 4.11 | 0.8177 |
| 18 | 1.57 | -0.7459 | 2.74 | 0.4168 |
| 19 | 3.80 | -0.7483 | 5.03 | 0.4840 |
| 20 | 1.01 | -1.7018 | 2.92 | 0.2114 |
| 21 | 3.41 | -2.2114 | 5.92 | 0.3008 |
| 22 | 5.61 | -1.4774 | 7.72 | 0.6341 |
| MD | -1.10 | 0.79 | ||
| MAD | 1.81 | 1.01 | ||
| RMSD | 2.50 | 1.45 | ||