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 | 1.84 | -1.3267 | 2.88 | -0.2947 |
| 2 | 4.22 | -0.8001 | 5.05 | 0.0302 |
| 3 | 17.30 | -1.4994 | 20.01 | 1.2066 |
| 4 | 13.68 | -2.4402 | 16.63 | 0.5129 |
| 5 | 17.40 | -3.2854 | 21.17 | 0.4817 |
| 6 | 13.58 | -3.4160 | 18.02 | 1.0197 |
| 7 | 12.46 | -4.2806 | 17.30 | 0.5570 |
| 8 | -0.70 | -1.2284 | 0.40 | -0.1329 |
| 9 | -0.96 | -2.4551 | 1.57 | 0.0679 |
| 10 | -1.02 | -2.4714 | 1.54 | 0.0894 |
| 11 | -3.84 | -6.4555 | 3.10 | 0.4762 |
| 12 | -2.78 | -6.9839 | 4.50 | 0.2964 |
| 13 | 0.14 | -9.6045 | 10.71 | 0.9727 |
| 14 | -4.84 | -9.4285 | 4.99 | 0.3962 |
| 15 | -1.83 | -13.4864 | 12.56 | 0.9045 |
| 16 | 0.49 | -1.0194 | 1.71 | 0.1984 |
| 17 | 1.22 | -2.0691 | 3.90 | 0.6050 |
| 18 | -0.03 | -2.3456 | 2.66 | 0.3382 |
| 19 | 1.90 | -2.6464 | 5.00 | 0.4481 |
| 20 | -1.12 | -3.8329 | 3.02 | 0.3094 |
| 21 | 0.46 | -5.1641 | 6.03 | 0.4121 |
| 22 | 2.38 | -4.7090 | 7.24 | 0.1529 |
| MD | -4.13 | 0.41 | ||
| MAD | 4.13 | 0.45 | ||
| RMSD | 5.22 | 0.55 | ||