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.
| revPBE0 | revPBE0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 31.45 | 2.2539 | 31.45 | 2.2539 |
| 2 | 30.14 | -3.5646 | 30.14 | -3.5646 |
| 3 | 72.46 | -5.9405 | 72.46 | -5.9405 |
| 4 | 33.07 | 0.9669 | 33.07 | 0.9669 |
| 5 | 18.75 | 1.4455 | 18.75 | 1.4455 |
| 6 | 47.22 | -0.7767 | 47.22 | -0.7767 |
| 7 | 81.35 | -2.1458 | 81.35 | -2.1458 |
| 8 | 30.65 | 2.7543 | 30.65 | 2.7544 |
| 9 | 10.36 | -3.0358 | 10.31 | -3.0862 |
| 10 | -3.98 | -5.1815 | -4.04 | -5.2357 |
| 11 | 4.22 | -4.0842 | 4.22 | -4.0842 |
| 12 | 10.93 | -5.8664 | 10.93 | -5.8678 |
| 13 | 35.02 | -6.6843 | 35.02 | -6.6843 |
| 14 | 30.80 | 1.4961 | 30.80 | 1.4965 |
| 15 | 27.82 | 2.7222 | 27.84 | 2.7372 |
| 16 | 27.96 | -3.4435 | 27.91 | -3.4859 |
| 17 | 21.71 | -1.7872 | 21.71 | -1.7871 |
| 18 | 25.57 | -3.2271 | 25.58 | -3.2210 |
| 19 | 50.47 | -3.7306 | 50.47 | -3.7306 |
| 20 | 4.59 | -4.9070 | 4.59 | -4.9053 |
| 21 | -0.62 | -0.4244 | -0.62 | -0.4232 |
| 22 | 88.50 | -1.0006 | 88.50 | -1.0006 |
| 23 | 28.07 | 3.1732 | 28.07 | 3.1746 |
| 24 | 35.23 | -2.7717 | 35.23 | -2.7655 |
| 25 | 58.92 | 4.2196 | 59.14 | 4.4418 |
| MD | -1.58 | -1.58 | ||
| MAD | 3.10 | 3.12 | ||
| RMSD | 3.52 | 3.54 | ||