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 | -48.79 | 16.2858 | -48.71 | 16.3652 |
| 2 | -24.31 | 2.3314 | -24.06 | 2.5815 |
| 3 | -90.89 | 13.0164 | -90.89 | 13.0181 |
| 4 | -46.95 | 5.7893 | -47.20 | 5.5418 |
| 5 | -33.08 | -0.4340 | -33.03 | -0.3780 |
| 6 | -22.48 | 4.2464 | -22.51 | 4.2179 |
| 7 | -20.81 | -0.7002 | -20.92 | -0.8056 |
| 8 | -39.30 | -3.0632 | -39.10 | -2.8625 |
| 9 | -1.73 | -5.7003 | -1.74 | -5.7147 |
| 10 | -24.68 | -5.1732 | -24.75 | -5.2388 |
| 11 | -39.08 | 0.9546 | -39.25 | 0.7843 |
| 12 | -23.36 | 2.7562 | -24.44 | 1.6777 |
| 13 | -15.77 | -0.7247 | -15.79 | -0.7355 |
| 14 | -2.01 | 0.9851 | -2.01 | 0.9859 |
| 15 | -15.39 | 0.7073 | -15.40 | 0.7048 |
| 16 | -2.85 | 0.3525 | -2.86 | 0.3386 |
| 17 | -12.55 | 0.3548 | -12.53 | 0.3661 |
| 18 | -10.09 | -0.5868 | -10.08 | -0.5803 |
| 19 | -4.86 | 1.3376 | -4.88 | 1.3245 |
| 20 | -17.55 | -1.0497 | -17.35 | -0.8522 |
| 21 | -32.55 | -0.9465 | -32.55 | -0.9467 |
| 22 | -0.30 | -5.8988 | -0.29 | -5.8851 |
| 23 | -22.01 | -1.9055 | -21.95 | -1.8478 |
| 24 | 3.15 | 5.5463 | 3.15 | 5.5465 |
| 25 | -13.58 | 0.2175 | -13.56 | 0.2351 |
| 26 | -5.16 | -4.5612 | -5.16 | -4.5606 |
| 27 | -8.96 | 5.4395 | -8.97 | 5.4296 |
| 28 | -3.96 | 6.8440 | -4.15 | 6.6480 |
| 29 | -7.46 | -0.4628 | -7.27 | -0.2720 |
| 30 | -2.46 | 0.8416 | -2.45 | 0.8464 |
| MD | 1.23 | 1.20 | ||
| MAD | 3.31 | 3.24 | ||
| RMSD | 4.98 | 4.95 | ||