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 | 32.14 | -8.4504 | 37.05 | -3.5390 |
| 2 | 10.33 | -1.3463 | 10.17 | -1.5095 |
| 3 | 32.83 | -2.1116 | 33.68 | -1.2589 |
| 4 | 30.10 | 4.2107 | 30.40 | 4.5074 |
| 5 | 14.59 | -4.2023 | 17.16 | -1.6294 |
| 6 | 31.28 | 12.9792 | 26.52 | 8.2164 |
| 7 | 17.43 | -4.8848 | 18.84 | -3.4718 |
| 8 | 5.28 | -2.6348 | 5.65 | -2.2598 |
| 9 | 36.46 | -1.6727 | 37.09 | -1.0426 |
| 10 | -0.39 | -1.3469 | -0.30 | -1.2597 |
| 11 | 31.38 | -3.7050 | 31.73 | -3.3459 |
| 12 | 4.55 | -0.6520 | 4.95 | -0.2474 |
| 13 | -2.84 | -6.7051 | -2.06 | -5.9294 |
| 14 | 25.87 | 3.2800 | 25.49 | 2.8964 |
| 15 | 10.75 | -0.3217 | 11.38 | 0.3127 |
| 16 | 15.28 | -10.7998 | 16.77 | -9.3060 |
| 17 | 14.00 | -3.0231 | 13.49 | -3.5310 |
| 18 | 5.09 | 0.5680 | 4.59 | 0.0689 |
| 19 | 7.40 | -5.9798 | 8.65 | -4.7331 |
| 20 | -7.66 | -8.1395 | -4.51 | -4.9938 |
| 21 | 21.00 | -6.6051 | 21.84 | -5.7702 |
| 22 | 13.21 | -2.8356 | 14.18 | -1.8723 |
| MD | -2.47 | -1.80 | ||
| MAD | 4.38 | 3.26 | ||
| RMSD | 5.50 | 4.07 | ||