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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 76.20 | 18.7584 | 76.21 | 18.7691 |
| 2 | 43.80 | 8.4571 | 46.31 | 10.9743 |
| 3 | 53.65 | 16.4049 | 55.85 | 18.5994 |
| 4 | 38.08 | 2.8031 | 43.52 | 8.2409 |
| 5 | 25.44 | 2.8736 | 28.55 | 5.9797 |
| 6 | 20.28 | 21.2857 | 19.43 | 20.4356 |
| 7 | 1.65 | 0.5651 | 2.49 | 1.4138 |
| 8 | 1.65 | -7.8477 | 2.06 | -7.4445 |
| 9 | 13.66 | 3.1570 | 15.57 | 5.0724 |
| 10 | 64.95 | -4.6103 | 67.81 | -1.7489 |
| 11 | 121.89 | 27.5272 | 122.04 | 27.6776 |
| MD | 8.12 | 9.82 | ||
| MAD | 10.39 | 11.49 | ||
| RMSD | 13.53 | 14.12 | ||