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 | 15.32 | -25.2739 | 21.66 | -18.9331 |
| 2 | 3.44 | -8.2379 | 3.16 | -8.5195 |
| 3 | 19.57 | -15.3743 | 20.56 | -14.3822 |
| 4 | 19.00 | -6.8931 | 18.69 | -7.2040 |
| 5 | 5.47 | -13.3237 | 8.66 | -10.1257 |
| 6 | 56.43 | 38.1308 | 49.76 | 31.4583 |
| 7 | 17.56 | -4.7465 | 19.07 | -3.2352 |
| 8 | 3.53 | -4.3826 | 3.98 | -3.9338 |
| 9 | 32.46 | -5.6743 | 32.96 | -5.1693 |
| 10 | 0.38 | -0.5793 | 0.38 | -0.5779 |
| 11 | 30.50 | -4.5767 | 30.69 | -4.3912 |
| 12 | 5.15 | -0.0460 | 5.76 | 0.5590 |
| 13 | -6.42 | -10.2934 | -5.53 | -9.3976 |
| 14 | 23.04 | 0.4541 | 22.36 | -0.2270 |
| 15 | -4.16 | -15.2334 | -3.41 | -14.4776 |
| 16 | 10.66 | -15.4249 | 12.49 | -13.5883 |
| 17 | 21.27 | 4.2470 | 20.93 | 3.9104 |
| 18 | 4.27 | -0.2543 | 3.40 | -1.1198 |
| 19 | -7.95 | -21.3334 | -6.57 | -19.9546 |
| 20 | -18.88 | -19.3590 | -14.56 | -15.0369 |
| 21 | 8.53 | -19.0789 | 9.67 | -17.9391 |
| 22 | 13.66 | -2.3868 | 14.89 | -1.1578 |
| MD | -6.80 | -6.07 | ||
| MAD | 10.70 | 9.33 | ||
| RMSD | 14.32 | 12.25 | ||