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.
| revPBE | revPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 170.56 | 2.7631 | 170.89 | 3.0900 |
| 2 | 199.82 | 6.4181 | 200.35 | 6.9481 |
| 3 | 217.73 | 8.0266 | 218.28 | 8.5754 |
| 4 | 229.22 | 9.5191 | 229.78 | 10.0831 |
| 5 | 212.74 | 0.8410 | 212.85 | 0.9467 |
| 6 | 172.67 | 1.0738 | 172.73 | 1.1345 |
| 7 | 161.43 | 4.0292 | 161.69 | 4.2897 |
| 8 | 160.30 | 3.5049 | 160.73 | 3.9298 |
| 9 | 192.98 | 0.2782 | 193.76 | 1.0591 |
| 10 | 177.24 | 3.0368 | 177.48 | 3.2801 |
| 11 | 141.57 | 3.7705 | 141.67 | 3.8659 |
| 12 | 108.03 | 1.7341 | 108.03 | 1.7346 |
| MD | 3.75 | 4.08 | ||
| MAD | 3.75 | 4.08 | ||
| RMSD | 4.66 | 4.99 | ||