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 | 3.01 | -0.1570 | 3.59 | 0.4156 |
| 2 | 5.38 | 0.3573 | 5.82 | 0.7997 |
| 3 | 18.44 | -0.3570 | 19.83 | 1.0255 |
| 4 | 14.98 | -1.1385 | 16.56 | 0.4354 |
| 5 | 18.65 | -2.0376 | 20.83 | 0.1405 |
| 6 | 15.51 | -1.4890 | 18.12 | 1.1234 |
| 7 | 14.50 | -2.2399 | 17.35 | 0.6080 |
| 8 | 0.11 | -0.4225 | 0.82 | 0.2882 |
| 9 | 0.31 | -1.1915 | 1.62 | 0.1226 |
| 10 | 0.07 | -1.3797 | 1.59 | 0.1402 |
| 11 | -1.71 | -4.3335 | 2.49 | -0.1257 |
| 12 | -0.61 | -4.8109 | 3.61 | -0.5894 |
| 13 | 2.96 | -6.7759 | 9.15 | -0.5867 |
| 14 | -2.07 | -6.6619 | 3.77 | -0.8163 |
| 15 | 1.67 | -9.9908 | 10.00 | -1.6640 |
| 16 | 1.19 | -0.3172 | 1.90 | 0.3930 |
| 17 | 2.38 | -0.9121 | 3.94 | 0.6474 |
| 18 | 1.07 | -1.2497 | 2.67 | 0.3497 |
| 19 | 2.87 | -1.6785 | 4.52 | -0.0329 |
| 20 | 0.18 | -2.5339 | 2.69 | -0.0240 |
| 21 | 2.17 | -3.4505 | 5.56 | -0.0615 |
| 22 | 4.08 | -3.0086 | 6.94 | -0.1518 |
| MD | -2.54 | 0.11 | ||
| MAD | 2.57 | 0.48 | ||
| RMSD | 3.58 | 0.63 | ||