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 | 78.41 | 20.9663 | 78.42 | 20.9821 |
| 2 | 43.92 | 8.5801 | 46.56 | 11.2209 |
| 3 | 53.41 | 16.1584 | 55.79 | 18.5392 |
| 4 | 35.07 | -0.2081 | 41.02 | 5.7430 |
| 5 | 23.27 | 0.6970 | 26.63 | 4.0597 |
| 6 | 17.36 | 18.3701 | 16.46 | 17.4691 |
| 7 | 1.59 | 0.5149 | 2.43 | 1.3457 |
| 8 | 2.76 | -6.7365 | 3.19 | -6.3070 |
| 9 | 12.97 | 2.4701 | 14.99 | 4.4945 |
| 10 | 70.86 | 1.3006 | 73.65 | 4.0926 |
| 11 | 128.01 | 33.6503 | 128.17 | 33.8142 |
| MD | 8.71 | 10.50 | ||
| MAD | 9.97 | 11.64 | ||
| RMSD | 14.45 | 15.03 | ||