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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -0.90 | -2.5242 | -0.87 | -2.4862 |
| 2 | 19.30 | -2.5800 | 19.18 | -2.7010 |
| 3 | 3.65 | -3.5543 | 3.66 | -3.5404 |
| 4 | 1.26 | 0.2741 | 1.10 | 0.1100 |
| 5 | 0.37 | -0.5629 | 0.87 | -0.0564 |
| 6 | 3.27 | 0.6489 | 2.81 | 0.1884 |
| 7 | 8.25 | -2.9047 | 7.96 | -3.1903 |
| 8 | 21.58 | -1.3153 | 22.01 | -0.8868 |
| 9 | 7.81 | 0.8701 | 7.43 | 0.4938 |
| 10 | 0.89 | -2.6893 | 2.55 | -1.0346 |
| 11 | -7.63 | -9.5374 | -2.11 | -4.0173 |
| 12 | 49.40 | 2.4478 | 48.39 | 1.4392 |
| 13 | 40.21 | 4.1670 | 39.26 | 3.2222 |
| 14 | 23.71 | -0.4943 | 23.58 | -0.6224 |
| 15 | 7.95 | 0.6946 | 8.25 | 0.9865 |
| 16 | 6.55 | -4.2596 | 6.51 | -4.2979 |
| 17 | 27.17 | 0.1879 | 28.00 | 1.0176 |
| 18 | 11.36 | 0.1983 | 11.06 | -0.0970 |
| 19 | 4.79 | 0.1866 | 4.81 | 0.2086 |
| 20 | 18.57 | -1.6592 | 18.48 | -1.7538 |
| 21 | 1.10 | 0.1575 | 0.92 | -0.0180 |
| 22 | 4.19 | 0.9578 | 4.30 | 1.0685 |
| 23 | 5.36 | 0.1013 | 5.59 | 0.3317 |
| 24 | 12.05 | -0.4748 | 12.28 | -0.2425 |
| 25 | 24.36 | -2.1250 | 24.49 | -2.0028 |
| 26 | 17.95 | -0.2149 | 17.81 | -0.3479 |
| 27 | 66.64 | 2.4698 | 67.49 | 3.3198 |
| 28 | 29.59 | -1.6301 | 29.60 | -1.6242 |
| 29 | 15.58 | 3.6841 | 15.70 | 3.8031 |
| 30 | 10.58 | 1.0778 | 10.38 | 0.8799 |
| 31 | 17.77 | 3.7178 | 18.57 | 4.5186 |
| 32 | 8.17 | 1.0668 | 8.07 | 0.9741 |
| 33 | 12.13 | 6.5088 | 10.79 | 5.1704 |
| 34 | 7.42 | 0.1573 | 7.40 | 0.1416 |
| MD | -0.20 | -0.03 | ||
| MAD | 1.94 | 1.67 | ||
| RMSD | 2.80 | 2.26 | ||