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.
| MPW1B95 | MPW1B95-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 36.95 | 1.6062 | 36.96 | 1.6199 |
| 2 | 29.79 | -1.1334 | 29.52 | -1.3963 |
| 3 | 26.35 | -1.9471 | 26.51 | -1.7934 |
| 4 | 37.69 | -1.8715 | 37.60 | -1.9577 |
| 5 | 24.41 | -3.7721 | 24.55 | -3.6341 |
| 6 | 34.89 | -0.7471 | 34.03 | -1.6113 |
| 7 | 22.24 | 0.1005 | 19.56 | -2.5797 |
| 8 | 18.53 | 0.2727 | 15.64 | -2.6165 |
| 9 | 16.63 | 6.8254 | 12.40 | 2.5970 |
| 10 | 29.34 | 5.7862 | 29.21 | 5.6640 |
| 11 | 29.09 | 2.7870 | 27.73 | 1.4256 |
| 12 | 21.88 | 3.7847 | 20.46 | 2.3629 |
| 13 | 17.00 | 4.7965 | 15.25 | 3.0522 |
| 14 | 15.30 | 4.2029 | 13.68 | 2.5840 |
| 15 | 9.03 | 3.7252 | 7.37 | 2.0721 |
| 16 | 7.71 | 3.7125 | 5.88 | 1.8776 |
| 17 | 14.03 | 2.5281 | 11.99 | 0.4922 |
| 18 | 7.10 | 3.0964 | 4.88 | 0.8832 |
| 19 | 2.04 | 3.4400 | -0.19 | 1.2142 |
| 20 | 18.62 | 3.6389 | 15.76 | 0.7715 |
| 21 | 16.35 | 2.8245 | 13.52 | -0.0058 |
| 22 | 23.93 | 4.1186 | 21.47 | 1.6664 |
| 23 | 29.93 | 4.5745 | 27.28 | 1.9223 |
| 24 | 22.50 | 4.3986 | 19.77 | 1.6682 |
| 25 | 22.64 | 4.4469 | 19.63 | 1.4404 |
| 26 | 33.40 | 5.3227 | 30.51 | 2.4398 |
| MD | 2.56 | 0.78 | ||
| MAD | 3.29 | 1.97 | ||
| RMSD | 3.67 | 2.25 | ||