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.
| revPBE38 | revPBE38-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 29.91 | 0.7149 | 29.91 | 0.7149 |
| 2 | 26.29 | -7.4054 | 26.29 | -7.4054 |
| 3 | 68.38 | -10.0204 | 68.38 | -10.0204 |
| 4 | 32.82 | 0.7234 | 32.82 | 0.7234 |
| 5 | 17.68 | 0.3833 | 17.68 | 0.3833 |
| 6 | 46.30 | -1.6991 | 46.30 | -1.6991 |
| 7 | 80.66 | -2.8374 | 80.66 | -2.8374 |
| 8 | 29.32 | 1.4184 | 29.32 | 1.4185 |
| 9 | 8.09 | -5.3114 | 8.06 | -5.3390 |
| 10 | -6.23 | -7.4295 | -6.26 | -7.4585 |
| 11 | 1.09 | -7.2105 | 1.09 | -7.2105 |
| 12 | 8.08 | -8.7156 | 8.08 | -8.7163 |
| 13 | 31.47 | -10.2343 | 31.47 | -10.2343 |
| 14 | 30.62 | 1.3188 | 30.62 | 1.3190 |
| 15 | 27.65 | 2.5548 | 27.67 | 2.5670 |
| 16 | 27.05 | -4.3452 | 26.97 | -4.4291 |
| 17 | 20.76 | -2.7400 | 20.76 | -2.7399 |
| 18 | 24.73 | -4.0653 | 24.74 | -4.0615 |
| 19 | 49.65 | -4.5495 | 49.65 | -4.5494 |
| 20 | 2.82 | -6.6822 | 2.82 | -6.6813 |
| 21 | -0.38 | -0.1837 | -0.38 | -0.1830 |
| 22 | 89.91 | 0.4116 | 89.91 | 0.4116 |
| 23 | 28.39 | 3.4935 | 28.39 | 3.4943 |
| 24 | 35.45 | -2.5464 | 35.46 | -2.5427 |
| 25 | 58.41 | 3.7107 | 58.55 | 3.8452 |
| MD | -2.85 | -2.85 | ||
| MAD | 4.03 | 4.04 | ||
| RMSD | 5.04 | 5.05 | ||