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 | 36.61 | 0.8121 | 37.90 | 2.1005 |
| 2 | 46.37 | -6.2280 | 48.16 | -4.4367 |
| 3 | 26.10 | -5.2982 | 30.24 | -1.1615 |
| 4 | 22.75 | -5.6537 | 27.99 | -0.4090 |
| 5 | 34.63 | -3.1729 | 38.06 | 0.2641 |
| 6 | 25.66 | -4.3351 | 31.01 | 1.0128 |
| 7 | 15.76 | -5.6435 | 23.25 | 1.8457 |
| MD | -4.22 | -0.11 | ||
| MAD | 4.45 | 1.60 | ||
| RMSD | 4.78 | 2.07 | ||