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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.05 | -1.2419 | 1.17 | -0.1249 |
| 2 | 1.99 | -0.4305 | 2.72 | 0.2976 |
| 3 | 0.37 | -1.0281 | 1.32 | -0.0806 |
| 4 | 0.12 | -0.7344 | 0.85 | -0.0013 |
| 5 | 0.22 | -0.9440 | 1.11 | -0.0519 |
| 6 | 0.41 | -1.0050 | 1.30 | -0.1171 |
| 7 | 0.23 | -0.4600 | 0.64 | -0.0500 |
| 8 | -0.04 | -1.3650 | 1.16 | -0.1645 |
| 9 | -0.06 | -0.7367 | 0.70 | 0.0153 |
| 10 | 0.06 | -0.3810 | 0.40 | -0.0402 |
| 11 | -0.05 | -0.8493 | 0.86 | 0.0625 |
| 12 | -0.02 | -1.0618 | 1.15 | 0.1083 |
| 13 | -0.05 | -1.3375 | 1.38 | 0.0867 |
| 14 | -0.03 | -0.7306 | 0.81 | 0.1089 |
| 15 | 0.09 | -1.2082 | 1.05 | -0.2503 |
| 16 | 1.50 | -0.2017 | 1.88 | 0.1828 |
| 17 | 0.67 | -0.4655 | 1.26 | 0.1155 |
| 18 | 1.96 | -0.2420 | 2.58 | 0.3832 |
| 19 | 1.76 | -0.3088 | 2.51 | 0.4391 |
| 20 | 1.18 | -0.4578 | 2.05 | 0.4053 |
| 21 | 2.47 | -0.3298 | 3.19 | 0.3915 |
| 22 | -0.21 | -0.7916 | 0.58 | 0.0000 |
| 23 | 0.26 | -0.4195 | 0.66 | -0.0242 |
| 24 | -0.15 | -0.6461 | 0.41 | -0.0850 |
| 25 | 0.49 | -0.7548 | 1.24 | -0.0006 |
| 26 | 0.38 | -0.8582 | 1.23 | -0.0067 |
| 27 | 0.15 | -0.6870 | 1.02 | 0.1809 |
| 28 | 3.04 | -0.2501 | 3.80 | 0.5079 |
| MD | -0.71 | 0.08 | ||
| MAD | 0.71 | 0.15 | ||
| RMSD | 0.79 | 0.21 | ||