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 | -3.86 | -4.0043 | 0.63 | 0.4876 |
| 2 | -1.74 | -2.6383 | 0.14 | -0.7562 |
| 3 | -5.09 | -6.2429 | 1.65 | 0.4957 |
| 4 | -2.32 | -3.1144 | 1.21 | 0.4179 |
| 5 | -4.48 | -5.7916 | 1.32 | 0.0083 |
| 6 | -0.65 | -2.5226 | 1.02 | -0.8459 |
| 7 | 0.85 | -1.5229 | 1.96 | -0.4105 |
| 8 | -3.87 | -5.9411 | 2.39 | 0.3172 |
| 9 | -1.96 | -4.4661 | 1.91 | -0.6024 |
| 10 | -1.07 | -3.1106 | 2.51 | 0.4732 |
| MD | -3.94 | -0.04 | ||
| MAD | 3.94 | 0.48 | ||
| RMSD | 4.23 | 0.53 | ||