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 | -31.58 | 0.2642 | -32.90 | -1.0624 |
| 2 | 1.41 | 1.4728 | 2.27 | 2.3305 |
| 3 | 42.33 | 5.0587 | 42.76 | 5.4900 |
| 4 | -18.36 | 0.5772 | -21.44 | -2.4992 |
| 5 | -42.36 | 5.9114 | -44.10 | 4.1674 |
| 6 | -39.89 | 5.1671 | -47.75 | -2.6858 |
| 7 | -26.29 | -1.8851 | -27.45 | -3.0545 |
| 8 | 40.09 | -0.3059 | 39.02 | -1.3830 |
| 9 | -13.49 | 1.1115 | -16.45 | -1.8498 |
| 10 | 21.63 | 2.8261 | 18.56 | -0.2434 |
| 11 | -25.59 | 5.2112 | -32.34 | -1.5375 |
| 12 | 17.21 | -0.3868 | 16.07 | -1.5255 |
| MD | 2.09 | -0.32 | ||
| MAD | 2.51 | 2.32 | ||
| RMSD | 3.29 | 2.69 | ||