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.
| rPW86PBE | rPW86PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 30.08 | -5.2647 | 30.02 | -5.3172 |
| 2 | 27.69 | -3.2279 | 27.17 | -3.7527 |
| 3 | 25.79 | -2.5129 | 25.78 | -2.5231 |
| 4 | 34.68 | -4.8817 | 34.49 | -5.0657 |
| 5 | 25.11 | -3.0682 | 25.24 | -2.9373 |
| 6 | 30.52 | -5.1226 | 29.51 | -6.1255 |
| 7 | 20.37 | -1.7740 | 17.19 | -4.9540 |
| 8 | 19.15 | 0.8856 | 15.76 | -2.5023 |
| 9 | 17.76 | 7.9612 | 12.71 | 2.9060 |
| 10 | 18.29 | -5.2628 | 18.19 | -5.3609 |
| 11 | 23.53 | -2.7722 | 22.06 | -4.2444 |
| 12 | 17.35 | -0.7546 | 15.72 | -2.3811 |
| 13 | 13.48 | 1.2822 | 11.50 | -0.7007 |
| 14 | 9.72 | -1.3787 | 7.90 | -3.2007 |
| 15 | 6.04 | 0.7351 | 4.09 | -1.2113 |
| 16 | 5.34 | 1.3438 | 3.17 | -0.8290 |
| 17 | 12.42 | 0.9185 | 10.10 | -1.3991 |
| 18 | 6.48 | 2.4752 | 3.92 | -0.0779 |
| 19 | 1.43 | 2.8256 | -1.27 | 0.1279 |
| 20 | 19.21 | 4.2233 | 15.84 | 0.8564 |
| 21 | 17.49 | 3.9562 | 14.24 | 0.7064 |
| 22 | 25.34 | 5.5305 | 22.42 | 2.6141 |
| 23 | 31.37 | 6.0172 | 28.26 | 2.9038 |
| 24 | 23.78 | 5.6757 | 20.66 | 2.5613 |
| 25 | 23.69 | 5.5019 | 20.30 | 2.1023 |
| 26 | 34.54 | 6.4670 | 31.24 | 3.1658 |
| MD | 0.76 | -1.33 | ||
| MAD | 3.53 | 2.71 | ||
| RMSD | 4.08 | 3.19 | ||