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 | 69.77 | 12.3252 | 69.77 | 12.3327 |
| 2 | 39.05 | 3.7147 | 41.23 | 5.8898 |
| 3 | 45.52 | 8.2697 | 47.35 | 10.0984 |
| 4 | 35.46 | 0.1788 | 40.01 | 4.7345 |
| 5 | 26.80 | 4.2325 | 29.45 | 6.8835 |
| 6 | 8.64 | 9.6520 | 7.93 | 8.9442 |
| 7 | 0.51 | -0.5690 | 1.29 | 0.2066 |
| 8 | 2.70 | -6.8018 | 3.00 | -6.4992 |
| 9 | 11.22 | 0.7185 | 12.84 | 2.3373 |
| 10 | 72.84 | 3.2781 | 75.21 | 5.6545 |
| 11 | 107.49 | 13.1318 | 107.62 | 13.2619 |
| MD | 4.38 | 5.80 | ||
| MAD | 5.72 | 6.99 | ||
| RMSD | 7.23 | 7.94 | ||