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 | 0.30 | -0.9858 | 1.14 | -0.1450 |
| 2 | 2.19 | -0.2295 | 2.83 | 0.4066 |
| 3 | 0.59 | -0.8103 | 1.35 | -0.0542 |
| 4 | 0.39 | -0.4632 | 0.94 | 0.0880 |
| 5 | 0.41 | -0.7500 | 1.06 | -0.0962 |
| 6 | 0.43 | -0.9944 | 1.07 | -0.3455 |
| 7 | 0.77 | 0.0785 | 1.16 | 0.4726 |
| 8 | 0.06 | -1.2595 | 1.05 | -0.2681 |
| 9 | 0.18 | -0.5050 | 0.78 | 0.0971 |
| 10 | 0.23 | -0.2124 | 0.58 | 0.1410 |
| 11 | 0.17 | -0.6260 | 0.95 | 0.1537 |
| 12 | 0.17 | -0.8683 | 1.12 | 0.0773 |
| 13 | 0.04 | -1.2536 | 1.11 | -0.1757 |
| 14 | 0.20 | -0.4995 | 0.88 | 0.1807 |
| 15 | 0.13 | -1.1668 | 0.90 | -0.4010 |
| 16 | 1.59 | -0.1056 | 1.94 | 0.2378 |
| 17 | 0.86 | -0.2774 | 1.36 | 0.2153 |
| 18 | 2.09 | -0.1129 | 2.58 | 0.3822 |
| 19 | 1.86 | -0.2129 | 2.44 | 0.3711 |
| 20 | 1.26 | -0.3842 | 1.92 | 0.2804 |
| 21 | 2.37 | -0.4340 | 3.03 | 0.2280 |
| 22 | -0.02 | -0.6031 | 0.60 | 0.0210 |
| 23 | 0.65 | -0.0336 | 1.01 | 0.3274 |
| 24 | 0.11 | -0.3921 | 0.54 | 0.0446 |
| 25 | 0.58 | -0.6636 | 1.20 | -0.0423 |
| 26 | 0.52 | -0.7193 | 1.21 | -0.0301 |
| 27 | 0.34 | -0.5002 | 1.06 | 0.2214 |
| 28 | 3.07 | -0.2180 | 3.75 | 0.4591 |
| MD | -0.54 | 0.10 | ||
| MAD | 0.55 | 0.21 | ||
| RMSD | 0.65 | 0.25 | ||