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.
| PBE38 | PBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -16.03 | -0.8272 | -15.80 | -0.5988 |
| 2 | -0.64 | -2.5394 | -0.35 | -2.2532 |
| 3 | 5.98 | -0.8194 | 6.19 | -0.6132 |
| 4 | -1.76 | -8.7628 | -1.19 | -8.1899 |
| 5 | -0.67 | -0.7724 | -0.31 | -0.4133 |
| 6 | 0.67 | -0.7333 | 0.98 | -0.4198 |
| 7 | -3.60 | -0.4005 | -3.30 | -0.1012 |
| 8 | -1.97 | -0.6742 | -1.75 | -0.4460 |
| 9 | -2.89 | -1.0903 | -2.66 | -0.8550 |
| 10 | -19.07 | -1.5650 | -18.89 | -1.3950 |
| 11 | -11.08 | -1.0826 | -10.91 | -0.9125 |
| 12 | -9.71 | -1.1110 | -9.61 | -1.0123 |
| 13 | -6.98 | -0.6839 | -6.78 | -0.4847 |
| 14 | -7.03 | -0.7312 | -6.83 | -0.5297 |
| 15 | -7.28 | -0.6831 | -7.05 | -0.4496 |
| 16 | -7.15 | -0.7507 | -6.93 | -0.5290 |
| 17 | -3.87 | -0.8679 | -3.56 | -0.5645 |
| 18 | -4.69 | -0.7907 | -4.60 | -0.7050 |
| 19 | -13.25 | -1.2451 | -13.09 | -1.0925 |
| 20 | 3.72 | -0.9830 | 3.91 | -0.7915 |
| 21 | -13.79 | -1.1918 | -13.55 | -0.9459 |
| 22 | -11.89 | -0.7899 | -11.73 | -0.6287 |
| 23 | -9.94 | -1.3391 | -9.72 | -1.1224 |
| 24 | -13.90 | -1.0952 | -13.52 | -0.7222 |
| 25 | -4.35 | -1.0485 | -4.11 | -0.8051 |
| 26 | -4.89 | -0.9864 | -4.61 | -0.7113 |
| 27 | -4.00 | -1.2980 | -3.79 | -1.0937 |
| 28 | -6.94 | -1.0442 | -6.69 | -0.7937 |
| 29 | -7.40 | -1.2040 | -7.08 | -0.8788 |
| 30 | -5.51 | -1.3109 | -5.40 | -1.2014 |
| 31 | 0.23 | -0.4656 | 0.31 | -0.3934 |
| 32 | -11.81 | -1.0109 | -11.65 | -0.8526 |
| 33 | -9.44 | -1.0440 | -9.28 | -0.8830 |
| 34 | 1.66 | -1.0377 | 1.80 | -0.8976 |
| 35 | -10.46 | -1.0639 | -10.35 | -0.9542 |
| 36 | -0.77 | -0.7709 | -0.48 | -0.4751 |
| 37 | -4.19 | -1.2922 | -3.91 | -1.0121 |
| 38 | -25.79 | -3.2949 | -25.55 | -3.0457 |
| 39 | -26.86 | -2.7641 | -26.52 | -2.4184 |
| 40 | -28.58 | -3.1760 | -28.21 | -2.8075 |
| 41 | -14.77 | -1.6725 | -14.67 | -1.5669 |
| 42 | -9.41 | -3.0112 | -8.70 | -2.2988 |
| 43 | -3.13 | -0.8332 | -2.70 | -0.3982 |
| MD | -1.39 | -1.15 | ||
| MAD | 1.39 | 1.15 | ||
| RMSD | 1.92 | 1.71 | ||