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.
| ωB97X-D | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 1.50 | 0.2007 |
| 2 | 1.54 | -0.1628 |
| 3 | 0.95 | -0.1905 |
| 4 | 1.90 | -0.2997 |
| 5 | 1.81 | -0.2630 |
| 6 | 1.37 | -0.2732 |
| 7 | 3.30 | 0.5043 |
| 8 | 0.44 | -0.1434 |
| 9 | 0.51 | -0.1709 |
| 10 | 0.20 | -0.2981 |
| 11 | 0.97 | -0.2697 |
| 12 | 1.00 | -0.2407 |
| 13 | 0.72 | -0.1171 |
| 14 | 3.71 | 0.4201 |
| 15 | 0.25 | RMS= |
| 16 | 0.25 | RMS= |
| 17 | 0.25 | RMS= |
| 18 | 0.25 | RMS= |
| 19 | 0.25 | RMS= |
| 20 | 0.25 | RMS= |
| 21 | 0.25 | RMS= |
| 22 | 0.25 | RMS= |
| 23 | 0.25 | RMS= |
| 24 | 0.25 | RMS= |
| 25 | 0.25 | RMS= |
| 26 | 0.25 | RMS= |
| 27 | 0.25 | RMS= |
| 28 | 0.25 | RMS= |
| MD | -0.09 | |
| MAD | 0.25 | |
| RMSD | 0.27 | |