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 | 36.89 | 1.5517 | 36.86 | 1.5216 |
| 2 | 28.58 | -2.3374 | 28.16 | -2.7642 |
| 3 | 26.02 | -2.2805 | 26.09 | -2.2076 |
| 4 | 35.83 | -3.7342 | 35.69 | -3.8741 |
| 5 | 24.35 | -3.8263 | 24.47 | -3.7091 |
| 6 | 33.75 | -1.8923 | 32.86 | -2.7772 |
| 7 | 20.17 | -1.9681 | 17.23 | -4.9085 |
| 8 | 17.29 | -0.9678 | 14.16 | -4.1001 |
| 9 | 16.37 | 6.5663 | 11.67 | 1.8702 |
| 10 | 27.98 | 4.4342 | 27.88 | 4.3267 |
| 11 | 26.49 | 0.1899 | 25.12 | -1.1759 |
| 12 | 19.24 | 1.1387 | 17.76 | -0.3448 |
| 13 | 14.53 | 2.3301 | 12.71 | 0.5070 |
| 14 | 13.01 | 1.9101 | 11.34 | 0.2389 |
| 15 | 7.10 | 1.8021 | 5.33 | 0.0261 |
| 16 | 5.81 | 1.8115 | 3.82 | -0.1817 |
| 17 | 12.09 | 0.5936 | 9.96 | -1.5374 |
| 18 | 5.24 | 1.2434 | 2.90 | -1.0985 |
| 19 | 0.51 | 1.9087 | -1.95 | -0.5542 |
| 20 | 17.21 | 2.2237 | 14.10 | -0.8857 |
| 21 | 15.11 | 1.5775 | 12.11 | -1.4227 |
| 22 | 21.92 | 2.1135 | 19.25 | -0.5543 |
| 23 | 27.83 | 2.4744 | 24.98 | -0.3711 |
| 24 | 21.39 | 3.2886 | 18.50 | 0.3993 |
| 25 | 21.45 | 3.2588 | 18.30 | 0.1085 |
| 26 | 31.83 | 3.7576 | 28.79 | 0.7175 |
| MD | 1.04 | -0.88 | ||
| MAD | 2.35 | 1.62 | ||
| RMSD | 2.70 | 2.18 | ||