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.
| PBEsol | PBEsol-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 166.51 | -1.2949 | 166.55 | -1.2523 |
| 2 | 193.41 | 0.0056 | 193.53 | 0.1304 |
| 3 | 211.00 | 1.3013 | 211.13 | 1.4315 |
| 4 | 222.35 | 2.6523 | 222.49 | 2.7867 |
| 5 | 209.73 | -2.1724 | 209.74 | -2.1597 |
| 6 | 170.84 | -0.7621 | 170.85 | -0.7548 |
| 7 | 157.79 | 0.3930 | 157.83 | 0.4288 |
| 8 | 154.44 | -2.3553 | 154.54 | -2.2647 |
| 9 | 187.35 | -5.3458 | 187.49 | -5.2083 |
| 10 | 172.81 | -1.3935 | 172.84 | -1.3617 |
| 11 | 138.10 | 0.3011 | 138.11 | 0.3133 |
| 12 | 106.47 | 0.1656 | 106.47 | 0.1656 |
| MD | -0.71 | -0.65 | ||
| MAD | 1.51 | 1.52 | ||
| RMSD | 2.08 | 2.06 | ||