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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 39.52 | 1.1200 | 39.92 | 1.5211 |
| 2 | 24.03 | -0.9711 | 25.24 | 0.2410 |
| 3 | 16.21 | -2.9900 | 18.00 | -1.2041 |
| 4 | 84.55 | 1.3491 | 87.33 | 4.1324 |
| 5 | 48.30 | -6.2969 | 55.32 | 0.7218 |
| 6 | 40.83 | -6.2731 | 50.57 | 3.4720 |
| MD | -2.34 | 1.48 | ||
| MAD | 3.17 | 1.88 | ||
| RMSD | 3.91 | 2.36 | ||