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 | -48.92 | -5.1159 | -51.03 | -7.2337 |
| 2 | -67.85 | -8.5503 | -69.08 | -9.7771 |
| 3 | -30.56 | -0.5629 | -33.07 | -3.0689 |
| 4 | -36.73 | -3.6252 | -38.36 | -5.2565 |
| 5 | -38.23 | -1.7289 | -41.14 | -4.6435 |
| 6 | -52.62 | -4.4222 | -54.60 | -6.4029 |
| 7 | -10.33 | 4.0708 | -14.18 | 0.2196 |
| 8 | -12.54 | 3.6575 | -16.17 | 0.0268 |
| 9 | -13.10 | 4.0959 | -17.09 | 0.1071 |
| 10 | -15.56 | 3.6419 | -19.31 | -0.1126 |
| 11 | -28.93 | 2.6684 | -33.19 | -1.5854 |
| 12 | -29.67 | 2.4329 | -33.85 | -1.7536 |
| 13 | -31.39 | 2.7101 | -35.79 | -1.6907 |
| 14 | -32.07 | 2.3287 | -36.38 | -1.9752 |
| MD | 0.11 | -3.08 | ||
| MAD | 3.54 | 3.13 | ||
| RMSD | 3.97 | 4.31 | ||