All results were obtained with the aug-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 | 5.03 | 0.0170 | 5.49 | 0.4754 |
| 2 | 15.68 | -0.1190 | 17.10 | 1.3004 |
| 3 | 28.15 | 0.7516 | 30.45 | 3.0453 |
| 4 | 37.26 | 1.3591 | 40.13 | 4.2261 |
| 5 | 45.07 | -0.9280 | 50.75 | 4.7478 |
| 6 | 45.30 | -0.5030 | 50.60 | 4.8047 |
| 7 | 46.09 | 0.7944 | 50.41 | 5.1141 |
| 8 | 46.10 | 1.7954 | 49.41 | 5.1063 |
| 9 | 71.94 | -0.6578 | 80.47 | 7.8661 |
| 10 | 71.92 | -0.6801 | 80.44 | 7.8368 |
| 11 | 200.39 | 0.2857 | 221.55 | 21.4506 |
| 12 | 199.91 | -12.6860 | 228.24 | 15.6395 |
| 13 | 201.87 | -13.1338 | 229.08 | 14.0833 |
| 14 | 204.83 | -13.0723 | 231.25 | 13.3469 |
| 15 | 36.23 | 2.7323 | 36.74 | 3.2383 |
| 16 | 59.93 | 3.0314 | 61.02 | 4.1241 |
| 17 | 79.46 | 2.9563 | 81.22 | 4.7177 |
| 18 | 119.45 | 1.6506 | 125.49 | 7.6867 |
| 19 | 118.17 | 3.2698 | 122.49 | 7.5923 |
| 20 | 28.87 | 2.2744 | 29.19 | 2.5921 |
| 21 | 51.09 | 2.6944 | 51.90 | 3.4964 |
| 22 | 69.94 | 2.3384 | 71.67 | 4.0745 |
| 23 | 85.10 | 0.2985 | 88.74 | 3.9422 |
| 24 | 86.03 | 1.2340 | 90.17 | 5.3710 |
| 25 | 100.50 | -0.1992 | 106.45 | 5.7495 |
| 26 | 115.37 | -0.3342 | 122.80 | 7.1013 |
| 27 | 21.97 | -6.5317 | 23.73 | -4.7702 |
| MD | -0.79 | 6.07 | ||
| MAD | 2.83 | 6.43 | ||
| RMSD | 4.77 | 7.90 | ||