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.
| BMK | BMK-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.03 | -0.1075 | 3.92 | 3.7837 |
| 2 | 0.90 | -0.0014 | 2.64 | 1.7408 |
| 3 | -0.76 | -1.9066 | 4.88 | 3.7253 |
| 4 | 0.92 | 0.1331 | 3.90 | 3.1123 |
| 5 | -0.54 | -1.8517 | 4.35 | 3.0363 |
| 6 | 1.80 | -0.0686 | 3.29 | 1.4188 |
| 7 | 2.45 | 0.0829 | 3.64 | 1.2710 |
| 8 | 0.45 | -1.6202 | 5.70 | 3.6291 |
| 9 | 1.15 | -1.3565 | 4.48 | 1.9745 |
| 10 | 2.16 | 0.1235 | 5.41 | 3.3722 |
| MD | -0.66 | 2.71 | ||
| MAD | 0.73 | 2.71 | ||
| RMSD | 1.08 | 2.87 | ||