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.
| PBE | PBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 76.46 | 19.0209 | 76.46 | 19.0225 |
| 2 | 47.19 | 11.8495 | 48.04 | 12.6964 |
| 3 | 57.27 | 20.0232 | 57.90 | 20.6470 |
| 4 | 42.88 | 7.5950 | 44.62 | 9.3371 |
| 5 | 30.24 | 7.6691 | 31.33 | 8.7557 |
| 6 | 22.69 | 23.7035 | 22.44 | 23.4539 |
| 7 | 2.54 | 1.4637 | 3.03 | 1.9474 |
| 8 | 5.37 | -4.1337 | 5.40 | -4.1017 |
| 9 | 16.84 | 6.3410 | 17.47 | 6.9746 |
| 10 | 66.93 | -2.6334 | 68.31 | -1.2489 |
| 11 | 122.25 | 27.8871 | 122.33 | 27.9700 |
| MD | 10.80 | 11.40 | ||
| MAD | 12.03 | 12.38 | ||
| RMSD | 14.85 | 15.13 | ||