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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 35.46 | 0.1200 | 35.40 | 0.0609 |
| 2 | 28.94 | -1.9770 | 28.11 | -2.8072 |
| 3 | 26.03 | -2.2719 | 26.05 | -2.2519 |
| 4 | 36.15 | -3.4105 | 35.84 | -3.7173 |
| 5 | 24.93 | -3.2482 | 25.20 | -2.9842 |
| 6 | 33.76 | -1.8784 | 31.92 | -3.7212 |
| 7 | 22.77 | 0.6257 | 17.30 | -4.8416 |
| 8 | 20.26 | 2.0004 | 14.42 | -3.8438 |
| 9 | 19.81 | 10.0148 | 11.28 | 1.4789 |
| 10 | 25.49 | 1.9358 | 25.31 | 1.7555 |
| 11 | 28.15 | 1.8518 | 25.48 | -0.8156 |
| 12 | 21.12 | 3.0209 | 18.23 | 0.1339 |
| 13 | 16.57 | 4.3671 | 13.06 | 0.8593 |
| 14 | 14.54 | 3.4438 | 11.29 | 0.1920 |
| 15 | 9.07 | 3.7663 | 5.67 | 0.3682 |
| 16 | 7.88 | 3.8825 | 4.12 | 0.1213 |
| 17 | 14.36 | 2.8626 | 10.26 | -1.2357 |
| 18 | 7.70 | 3.7032 | 3.21 | -0.7916 |
| 19 | 2.83 | 4.2266 | -1.81 | -0.4079 |
| 20 | 20.24 | 5.2523 | 14.43 | -0.5562 |
| 21 | 18.32 | 4.7873 | 12.65 | -0.8822 |
| 22 | 25.10 | 5.2892 | 20.05 | 0.2467 |
| 23 | 31.12 | 5.7663 | 25.69 | 0.3392 |
| 24 | 24.54 | 6.4353 | 19.10 | 0.9999 |
| 25 | 24.59 | 6.3956 | 18.61 | 0.4160 |
| 26 | 34.99 | 6.9182 | 29.20 | 1.1249 |
| MD | 2.84 | -0.80 | ||
| MAD | 3.83 | 1.42 | ||
| RMSD | 4.38 | 1.97 | ||