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.
| B3PW91 | B3PW91-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 72.76 | 15.3225 | 72.77 | 15.3262 |
| 2 | 41.37 | 6.0304 | 43.11 | 7.7682 |
| 3 | 48.61 | 11.3631 | 50.01 | 12.7627 |
| 4 | 37.10 | 1.8246 | 40.64 | 5.3552 |
| 5 | 27.39 | 4.8209 | 29.61 | 7.0410 |
| 6 | 12.01 | 13.0155 | 11.38 | 12.3911 |
| 7 | 0.43 | -0.6530 | 1.24 | 0.1644 |
| 8 | 3.45 | -6.0530 | 3.64 | -5.8643 |
| 9 | 12.65 | 2.1525 | 14.05 | 3.5529 |
| 10 | 72.75 | 3.1905 | 76.06 | 6.4957 |
| 11 | 116.67 | 22.3132 | 116.81 | 22.4545 |
| MD | 6.67 | 7.95 | ||
| MAD | 7.89 | 9.02 | ||
| RMSD | 10.21 | 10.80 | ||