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 | -1.80 | -3.4201 | -1.77 | -3.3875 |
| 2 | 20.30 | -1.5752 | 20.15 | -1.7275 |
| 3 | 5.20 | -1.9996 | 5.24 | -1.9641 |
| 4 | 1.21 | 0.2203 | 1.01 | 0.0168 |
| 5 | 0.27 | -0.6616 | 0.83 | -0.1017 |
| 6 | 3.47 | 0.8472 | 3.01 | 0.3942 |
| 7 | 10.36 | -0.7880 | 10.13 | -1.0250 |
| 8 | 20.81 | -2.0919 | 21.16 | -1.7371 |
| 9 | 8.38 | 1.4376 | 7.98 | 1.0371 |
| 10 | 0.90 | -2.6759 | 2.75 | -0.8328 |
| 11 | -7.29 | -9.1997 | -1.18 | -3.0931 |
| 12 | 51.72 | 4.7727 | 50.75 | 3.7951 |
| 13 | 39.79 | 3.7549 | 38.76 | 2.7209 |
| 14 | 24.23 | 0.0252 | 24.12 | -0.0811 |
| 15 | 7.75 | 0.4911 | 8.00 | 0.7382 |
| 16 | 8.20 | -2.6102 | 8.20 | -2.6105 |
| 17 | 26.45 | -0.5306 | 27.27 | 0.2905 |
| 18 | 11.21 | 0.0533 | 10.88 | -0.2772 |
| 19 | 4.26 | -0.3438 | 4.29 | -0.3148 |
| 20 | 18.16 | -2.0700 | 18.05 | -2.1840 |
| 21 | 1.13 | 0.1910 | 0.96 | 0.0151 |
| 22 | 4.43 | 1.1961 | 4.56 | 1.3279 |
| 23 | 5.05 | -0.2142 | 5.28 | 0.0182 |
| 24 | 11.62 | -0.9000 | 11.76 | -0.7583 |
| 25 | 25.01 | -1.4757 | 25.13 | -1.3592 |
| 26 | 17.20 | -0.9554 | 17.06 | -1.0993 |
| 27 | 63.30 | -0.8714 | 64.09 | -0.0791 |
| 28 | 30.69 | -0.5274 | 30.74 | -0.4771 |
| 29 | 13.04 | 1.1401 | 13.09 | 1.1859 |
| 30 | 9.98 | 0.4835 | 9.76 | 0.2574 |
| 31 | 15.37 | 1.3229 | 16.08 | 2.0258 |
| 32 | 6.68 | -0.4159 | 6.51 | -0.5881 |
| 33 | 11.38 | 5.7617 | 9.74 | 4.1167 |
| 34 | 7.82 | 0.5574 | 7.84 | 0.5833 |
| MD | -0.33 | -0.15 | ||
| MAD | 1.63 | 1.24 | ||
| RMSD | 2.49 | 1.69 | ||