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 | 30.16 | -5.1822 | 30.20 | -5.1448 |
| 2 | 29.21 | -1.7077 | 28.00 | -2.9185 |
| 3 | 25.69 | -2.6096 | 26.23 | -2.0688 |
| 4 | 35.79 | -3.7695 | 34.87 | -4.6939 |
| 5 | 25.23 | -2.9504 | 25.40 | -2.7781 |
| 6 | 32.40 | -3.2362 | 29.10 | -6.5432 |
| 7 | 25.60 | 3.4569 | 17.11 | -5.0294 |
| 8 | 24.11 | 5.8462 | 15.25 | -3.0124 |
| 9 | 23.95 | 14.1487 | 12.03 | 2.2289 |
| 10 | 19.05 | -4.5019 | 18.94 | -4.6106 |
| 11 | 29.12 | 2.8164 | 24.56 | -1.7407 |
| 12 | 22.39 | 4.2909 | 17.49 | -0.6064 |
| 13 | 17.81 | 5.6118 | 12.24 | 0.0378 |
| 14 | 14.17 | 3.0749 | 9.22 | -1.8850 |
| 15 | 10.37 | 5.0720 | 5.20 | -0.1018 |
| 16 | 9.48 | 5.4751 | 3.94 | -0.0588 |
| 17 | 17.34 | 5.8383 | 11.04 | -0.4649 |
| 18 | 10.95 | 6.9499 | 3.89 | -0.1114 |
| 19 | 5.52 | 6.9240 | -1.07 | 0.3290 |
| 20 | 24.20 | 9.2184 | 15.34 | 0.3607 |
| 21 | 22.85 | 9.3197 | 14.34 | 0.8058 |
| 22 | 29.91 | 10.0979 | 22.23 | 2.4201 |
| 23 | 36.04 | 10.6806 | 27.71 | 2.3599 |
| 24 | 29.09 | 10.9923 | 20.52 | 2.4194 |
| 25 | 28.84 | 10.6496 | 19.64 | 1.4451 |
| 26 | 39.58 | 11.5032 | 30.69 | 2.6175 |
| MD | 4.54 | -1.03 | ||
| MAD | 6.38 | 2.18 | ||
| RMSD | 7.19 | 2.82 | ||