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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.00 | -1.1715 | 2.97 | -0.2001 |
| 2 | 4.18 | -0.8415 | 4.97 | -0.0545 |
| 3 | 17.04 | -1.7599 | 19.56 | 0.7574 |
| 4 | 13.60 | -2.5207 | 16.36 | 0.2393 |
| 5 | 17.40 | -3.2911 | 20.84 | 0.1548 |
| 6 | 13.33 | -3.6664 | 17.41 | 0.4130 |
| 7 | 12.38 | -4.3567 | 16.84 | 0.1016 |
| 8 | -0.31 | -0.8446 | 0.68 | 0.1512 |
| 9 | -0.49 | -1.9874 | 2.04 | 0.5372 |
| 10 | -0.64 | -2.0867 | 1.77 | 0.3220 |
| 11 | -3.46 | -6.0753 | 2.86 | 0.2397 |
| 12 | -2.33 | -6.5266 | 4.38 | 0.1752 |
| 13 | 1.01 | -8.7274 | 10.67 | 0.9261 |
| 14 | -4.47 | -9.0597 | 4.53 | -0.0614 |
| 15 | -1.11 | -12.7703 | 12.15 | 0.4856 |
| 16 | 0.80 | -0.7083 | 1.94 | 0.4291 |
| 17 | 1.61 | -1.6837 | 4.05 | 0.7589 |
| 18 | 0.38 | -1.9377 | 2.86 | 0.5414 |
| 19 | 2.48 | -2.0722 | 5.39 | 0.8418 |
| 20 | -0.62 | -3.3300 | 3.18 | 0.4676 |
| 21 | 1.06 | -4.5618 | 6.12 | 0.4969 |
| 22 | 2.72 | -4.3728 | 7.25 | 0.1622 |
| MD | -3.83 | 0.36 | ||
| MAD | 3.83 | 0.39 | ||
| RMSD | 4.89 | 0.46 | ||