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 | 0.41 | 1.3702 | 1.71 | 2.6738 |
| 2 | 1.90 | 3.9253 | 1.59 | 3.6225 |
| 3 | 1.39 | 3.9397 | 2.10 | 4.6454 |
| 4 | -3.84 | 0.0425 | -3.47 | 0.4060 |
| 5 | -17.05 | -10.0393 | -17.11 | -10.0987 |
| 6 | -8.20 | 1.7550 | -8.18 | 1.7820 |
| 7 | -21.15 | -1.0211 | -22.15 | -2.0203 |
| 8 | -29.88 | -4.5104 | -30.29 | -4.9200 |
| 9 | -27.00 | -0.5791 | -26.99 | -0.5739 |
| 10 | -22.89 | 3.9588 | -23.21 | 3.6387 |
| 11 | -23.86 | 2.4668 | -23.28 | 3.0533 |
| 12 | -25.63 | 3.5993 | -25.90 | 3.3331 |
| 13 | -28.05 | 4.6808 | -29.13 | 3.6047 |
| 14 | -31.08 | 2.8320 | -31.44 | 2.4667 |
| 15 | -38.55 | 0.3239 | -38.57 | 0.2973 |
| 16 | -39.52 | 7.5596 | -40.07 | 7.0149 |
| 17 | -48.71 | -0.2900 | -48.92 | -0.4974 |
| 18 | -51.93 | 8.5378 | -51.86 | 8.6145 |
| 19 | -64.37 | 0.4063 | -64.43 | 0.3500 |
| 20 | -57.99 | 10.7324 | -57.92 | 10.7985 |
| 21 | -64.12 | 16.6159 | -64.05 | 16.6922 |
| 22 | -108.83 | 0.2332 | -109.51 | -0.4511 |
| 23 | -123.49 | 10.8050 | -123.48 | 10.8065 |
| 24 | -150.86 | 0.7067 | -152.65 | -1.0771 |
| 25 | -210.28 | 2.4221 | -210.26 | 2.4390 |
| MD | 2.82 | 2.66 | ||
| MAD | 4.13 | 4.24 | ||
| RMSD | 5.89 | 5.91 | ||