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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.88 | -4.4994 | -2.76 | -4.3813 |
| 2 | 19.90 | -1.9751 | 19.43 | -2.4470 |
| 3 | 6.25 | -0.9525 | 6.02 | -1.1820 |
| 4 | 1.28 | 0.2855 | 1.05 | 0.0614 |
| 5 | 0.06 | -0.8673 | 0.75 | -0.1837 |
| 6 | 3.50 | 0.8816 | 2.87 | 0.2531 |
| 7 | 11.65 | 0.4974 | 11.20 | 0.0535 |
| 8 | 18.95 | -3.9508 | 19.25 | -3.6493 |
| 9 | 8.79 | 1.8520 | 8.37 | 1.4290 |
| 10 | 0.32 | -3.2609 | 2.63 | -0.9493 |
| 11 | -9.56 | -11.4663 | -1.52 | -3.4290 |
| 12 | 52.13 | 5.1806 | 50.64 | 3.6902 |
| 13 | 38.83 | 2.7868 | 37.54 | 1.5039 |
| 14 | 24.91 | 0.7093 | 24.77 | 0.5661 |
| 15 | 7.65 | 0.3898 | 7.95 | 0.6873 |
| 16 | 9.20 | -1.6077 | 9.01 | -1.8045 |
| 17 | 25.21 | -1.7667 | 26.35 | -0.6299 |
| 18 | 9.86 | -1.2992 | 9.45 | -1.7130 |
| 19 | 3.75 | -0.8540 | 3.83 | -0.7739 |
| 20 | 16.80 | -3.4315 | 16.59 | -3.6359 |
| 21 | 1.03 | 0.0920 | 0.87 | -0.0737 |
| 22 | 3.70 | 0.4693 | 3.88 | 0.6506 |
| 23 | 4.89 | -0.3726 | 5.18 | -0.0816 |
| 24 | 11.29 | -1.2294 | 11.34 | -1.1831 |
| 25 | 25.27 | -1.2213 | 25.12 | -1.3651 |
| 26 | 16.47 | -1.6923 | 15.97 | -2.1945 |
| 27 | 57.74 | -6.4318 | 59.17 | -4.9953 |
| 28 | 32.05 | 0.8288 | 31.60 | 0.3789 |
| 29 | 10.29 | -1.6117 | 10.51 | -1.3852 |
| 30 | 9.43 | -0.0677 | 8.97 | -0.5278 |
| 31 | 13.04 | -1.0068 | 14.09 | 0.0403 |
| 32 | 2.32 | -4.7837 | 2.77 | -4.3301 |
| 33 | 11.72 | 6.0964 | 9.74 | 4.1161 |
| 34 | 7.80 | 0.5357 | 7.81 | 0.5467 |
| MD | -0.99 | -0.79 | ||
| MAD | 2.20 | 1.61 | ||
| RMSD | 3.23 | 2.19 | ||