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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 36.70 | 1.3581 | 36.70 | 1.3649 |
| 2 | 29.91 | -1.0065 | 29.09 | -1.8347 |
| 3 | 26.40 | -1.8988 | 26.68 | -1.6172 |
| 4 | 37.38 | -2.1759 | 36.94 | -2.6198 |
| 5 | 25.09 | -3.0882 | 25.37 | -2.8115 |
| 6 | 35.29 | -0.3483 | 32.94 | -2.7008 |
| 7 | 24.47 | 2.3286 | 17.92 | -4.2173 |
| 8 | 21.54 | 3.2840 | 14.59 | -3.6698 |
| 9 | 21.44 | 11.6365 | 11.72 | 1.9243 |
| 10 | 27.61 | 4.0585 | 27.40 | 3.8483 |
| 11 | 30.36 | 4.0581 | 27.05 | 0.7470 |
| 12 | 23.02 | 4.9245 | 19.44 | 1.3446 |
| 13 | 17.80 | 5.5999 | 13.53 | 1.3264 |
| 14 | 16.08 | 4.9823 | 12.25 | 1.1488 |
| 15 | 10.38 | 5.0758 | 6.35 | 1.0532 |
| 16 | 9.09 | 5.0901 | 4.68 | 0.6831 |
| 17 | 15.86 | 4.3628 | 10.96 | -0.5365 |
| 18 | 8.92 | 4.9169 | 3.44 | -0.5629 |
| 19 | 3.82 | 5.2247 | -1.55 | -0.1498 |
| 20 | 21.47 | 6.4827 | 14.54 | -0.4410 |
| 21 | 19.62 | 6.0871 | 12.92 | -0.6074 |
| 22 | 26.03 | 6.2265 | 20.12 | 0.3081 |
| 23 | 31.86 | 6.5085 | 25.38 | 0.0300 |
| 24 | 25.68 | 7.5772 | 19.17 | 1.0687 |
| 25 | 25.73 | 7.5354 | 18.58 | 0.3835 |
| 26 | 35.99 | 7.9136 | 29.20 | 1.1234 |
| MD | 4.10 | -0.21 | ||
| MAD | 4.76 | 1.47 | ||
| RMSD | 5.35 | 1.87 | ||