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.
| SSB | SSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -3.15 | -4.7682 | -3.15 | -4.7733 |
| 2 | 13.20 | -8.6837 | 13.14 | -8.7369 |
| 3 | 0.04 | -7.1567 | 0.09 | -7.1141 |
| 4 | 1.12 | 0.1309 | 1.00 | 0.0050 |
| 5 | 0.24 | -0.6937 | 0.51 | -0.4189 |
| 6 | 3.64 | 1.0156 | 3.42 | 0.8028 |
| 7 | 4.73 | -6.4164 | 4.66 | -6.4867 |
| 8 | 18.46 | -4.4380 | 18.64 | -4.2624 |
| 9 | 9.03 | 2.0940 | 8.80 | 1.8647 |
| 10 | 1.01 | -2.5729 | 1.90 | -1.6785 |
| 11 | -7.55 | -9.4647 | -4.46 | -6.3731 |
| 12 | 46.93 | -0.0179 | 46.51 | -0.4355 |
| 13 | 39.88 | 3.8425 | 39.42 | 3.3791 |
| 14 | 26.38 | 2.1804 | 26.35 | 2.1472 |
| 15 | 8.48 | 1.2229 | 8.59 | 1.3343 |
| 16 | 2.68 | -8.1297 | 2.70 | -8.1050 |
| 17 | 26.71 | -0.2710 | 27.08 | 0.1020 |
| 18 | 8.15 | -3.0149 | 8.01 | -3.1532 |
| 19 | 4.01 | -0.5910 | 4.01 | -0.5894 |
| 20 | 16.22 | -4.0135 | 16.17 | -4.0614 |
| 21 | 0.95 | 0.0142 | 0.87 | -0.0702 |
| 22 | 4.34 | 1.1115 | 4.43 | 1.1971 |
| 23 | 5.85 | 0.5936 | 5.98 | 0.7207 |
| 24 | 13.13 | 0.6145 | 13.21 | 0.6897 |
| 25 | 21.33 | -5.1631 | 21.43 | -5.0645 |
| 26 | 18.76 | 0.6029 | 18.76 | 0.5966 |
| 27 | 62.06 | -2.1117 | 62.37 | -1.8028 |
| 28 | 29.53 | -1.6927 | 29.63 | -1.5859 |
| 29 | 15.10 | 3.2035 | 15.09 | 3.1912 |
| 30 | 10.21 | 0.7097 | 10.10 | 0.6048 |
| 31 | 18.59 | 4.5390 | 18.91 | 4.8561 |
| 32 | 5.38 | -1.7203 | 5.25 | -1.8453 |
| 33 | 13.57 | 7.9498 | 12.77 | 7.1509 |
| 34 | 8.75 | 1.4938 | 8.77 | 1.5133 |
| MD | -1.16 | -1.07 | ||
| MAD | 3.01 | 2.84 | ||
| RMSD | 4.06 | 3.81 | ||