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.
| B97 | B97-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -26.11 | 5.7333 | -28.63 | 3.2086 |
| 2 | -4.65 | -4.5854 | -2.94 | -2.8806 |
| 3 | 34.08 | -3.1871 | 34.98 | -2.2858 |
| 4 | -6.72 | 12.2156 | -12.00 | 6.9395 |
| 5 | -40.37 | 7.9046 | -43.08 | 5.1910 |
| 6 | -20.04 | 25.0175 | -32.44 | 12.6250 |
| 7 | -21.04 | 3.3627 | -22.93 | 1.4699 |
| 8 | 40.99 | 0.5899 | 38.58 | -1.8174 |
| 9 | -8.62 | 5.9843 | -12.52 | 2.0798 |
| 10 | 24.65 | 5.8540 | 19.64 | 0.8382 |
| 11 | -16.65 | 14.1451 | -25.65 | 5.1456 |
| 12 | 18.07 | 0.4650 | 15.31 | -2.2945 |
| MD | 6.12 | 2.35 | ||
| MAD | 7.42 | 3.90 | ||
| RMSD | 9.93 | 5.00 | ||