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 | 8.15 | -1.6625 |
| 2 | 8.20 | -1.4625 |
| 3 | 9.05 | -2.3180 |
| 4 | 7.67 | -1.3735 |
| 5 | 7.69 | -1.0160 |
| 6 | 9.69 | -1.2162 |
| 7 | 11.19 | -1.8592 |
| 8 | 10.27 | -1.6152 |
| 9 | 11.04 | -2.4861 |
| 10 | 9.49 | -1.9435 |
| 11 | 9.92 | -3.0502 |
| 12 | 10.48 | -2.2887 |
| 13 | 9.45 | -1.7811 |
| 14 | 8.66 | -1.5002 |
| 15 | 10.73 | -4.3170 |
| 16 | 0.63 | -1.7517 |
| 17 | 8.88 | -1.7852 |
| 18 | 4.30 | -2.0517 |
| 19 | 12.44 | -2.4371 |
| 20 | 7.50 | -3.1526 |
| 21 | 7.52 | -2.5909 |
| 22 | 6.43 | -2.7041 |
| 23 | 7.95 | -2.5294 |
| 24 | 7.19 | -2.6299 |
| 25 | 14.91 | -4.3932 |
| 26 | 5.91 | -3.7613 |
| 27 | 11.35 | -3.8428 |
| 28 | 21.67 | -4.3768 |
| 29 | 19.40 | -4.0465 |
| 30 | 23.26 | -4.7006 |
| 31 | 21.87 | -3.5367 |
| 32 | 21.78 | -5.7774 |
| 33 | 31.05 | -8.5105 |
| 34 | 23.79 | -8.6290 |
| 35 | 42.06 | -9.3770 |
| 36 | 35.65 | -11.4129 |
| MD | -3.44 | |
| MAD | 3.44 | |
| RMSD | 4.22 | |