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.
| PBE0 | PBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 33.07 | -7.5225 | 38.84 | -1.7455 |
| 2 | 11.47 | -0.2105 | 11.20 | -0.4771 |
| 3 | 35.91 | 0.9681 | 36.75 | 1.8063 |
| 4 | 31.08 | 5.1870 | 30.83 | 4.9432 |
| 5 | 14.45 | -4.3363 | 17.36 | -1.4262 |
| 6 | 32.40 | 14.0961 | 26.52 | 8.2229 |
| 7 | 18.57 | -3.7392 | 20.08 | -2.2338 |
| 8 | 5.96 | -1.9504 | 6.33 | -1.5792 |
| 9 | 35.31 | -2.8201 | 35.76 | -2.3736 |
| 10 | -0.06 | -1.0217 | 0.00 | -0.9557 |
| 11 | 31.52 | -3.5556 | 31.76 | -3.3203 |
| 12 | 5.72 | 0.5206 | 6.29 | 1.0872 |
| 13 | 0.49 | -3.3751 | 1.32 | -2.5525 |
| 14 | 25.65 | 3.0623 | 25.12 | 2.5302 |
| 15 | 10.66 | -0.4138 | 11.32 | 0.2488 |
| 16 | 13.96 | -12.1177 | 15.65 | -10.4347 |
| 17 | 15.60 | -1.4248 | 15.28 | -1.7445 |
| 18 | 5.58 | 1.0600 | 4.84 | 0.3180 |
| 19 | 8.29 | -5.0867 | 9.55 | -3.8322 |
| 20 | -8.51 | -8.9859 | -4.59 | -5.0667 |
| 21 | 19.99 | -7.6151 | 21.01 | -6.6024 |
| 22 | 13.80 | -2.2514 | 14.94 | -1.1133 |
| MD | -1.89 | -1.20 | ||
| MAD | 4.15 | 2.94 | ||
| RMSD | 5.57 | 3.91 | ||