All results were obtained with the aug-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.
| revSSB | revSSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 40.89 | 11.6924 | 40.89 | 11.6924 |
| 2 | 40.32 | 6.6188 | 40.32 | 6.6188 |
| 3 | 85.77 | 7.3702 | 85.77 | 7.3702 |
| 4 | 38.90 | 6.8048 | 38.90 | 6.8048 |
| 5 | 21.15 | 3.8549 | 21.15 | 3.8549 |
| 6 | 51.87 | 3.8691 | 51.87 | 3.8691 |
| 7 | 88.46 | 4.9609 | 88.46 | 4.9609 |
| 8 | 39.40 | 11.5025 | 39.40 | 11.5025 |
| 9 | 17.61 | 4.2100 | 17.60 | 4.2006 |
| 10 | 5.51 | 4.3061 | 5.50 | 4.2963 |
| 11 | 13.61 | 5.3148 | 13.61 | 5.3148 |
| 12 | 21.80 | 5.0047 | 21.80 | 5.0045 |
| 13 | 47.21 | 5.5098 | 47.21 | 5.5098 |
| 14 | 36.14 | 6.8369 | 36.14 | 6.8370 |
| 15 | 32.44 | 7.3385 | 32.44 | 7.3425 |
| 16 | 33.03 | 1.6321 | 33.01 | 1.6053 |
| 17 | 26.24 | 2.7389 | 26.24 | 2.7389 |
| 18 | 31.67 | 2.8702 | 31.67 | 2.8715 |
| 19 | 57.09 | 2.8941 | 57.09 | 2.8941 |
| 20 | 6.80 | -2.6985 | 6.80 | -2.6981 |
| 21 | 7.97 | 8.1723 | 7.97 | 8.1726 |
| 22 | 88.59 | -0.9068 | 88.59 | -0.9068 |
| 23 | 32.41 | 7.5124 | 32.41 | 7.5127 |
| 24 | 37.09 | -0.9073 | 37.09 | -0.9058 |
| 25 | 59.69 | 4.9854 | 59.74 | 5.0410 |
| MD | 4.86 | 4.86 | ||
| MAD | 5.22 | 5.22 | ||
| RMSD | 5.91 | 5.91 | ||