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 | 0.39 | -1.1305 | 1.29 | -0.2305 |
| 2 | 2.00 | 0.3940 | 1.95 | 0.3415 |
| 3 | 2.52 | 0.5749 | 2.91 | 0.9638 |
| 4 | 1.01 | -0.7815 | 1.77 | -0.0217 |
| 5 | 1.60 | -0.4954 | 2.00 | -0.1015 |
| 6 | 2.48 | 0.5479 | 2.34 | 0.4113 |
| 7 | 0.98 | -1.2011 | 1.80 | -0.3724 |
| 8 | 1.19 | -1.1739 | 1.83 | -0.5296 |
| 9 | 1.85 | -0.7086 | 2.30 | -0.2639 |
| 10 | 2.84 | 0.1621 | 2.91 | 0.2326 |
| MD | -0.38 | 0.04 | ||
| MAD | 0.72 | 0.35 | ||
| RMSD | 0.79 | 0.43 | ||