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 | 169.65 | 1.8496 | 169.79 | 1.9897 |
| 2 | 197.80 | 4.3955 | 198.07 | 4.6742 |
| 3 | 215.03 | 5.3290 | 215.31 | 5.6110 |
| 4 | 225.95 | 6.2474 | 226.23 | 6.5323 |
| 5 | 212.83 | 0.9316 | 212.88 | 0.9750 |
| 6 | 172.62 | 1.0202 | 172.65 | 1.0451 |
| 7 | 159.84 | 2.4390 | 159.96 | 2.5603 |
| 8 | 156.78 | -0.0189 | 157.05 | 0.2513 |
| 9 | 191.29 | -1.4114 | 191.75 | -0.9486 |
| 10 | 173.14 | -1.0553 | 173.25 | -0.9467 |
| 11 | 136.97 | -0.8324 | 137.01 | -0.7908 |
| 12 | 104.58 | -1.7174 | 104.58 | -1.7171 |
| MD | 1.43 | 1.60 | ||
| MAD | 2.27 | 2.34 | ||
| RMSD | 2.95 | 3.08 | ||