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.
| SSB | SSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.60 | -0.4142 | 5.01 | 0.0048 |
| 2 | 13.78 | -2.0156 | 15.08 | -0.7178 |
| 3 | 24.54 | -2.8581 | 26.73 | -0.6742 |
| 4 | 32.30 | -3.5958 | 34.99 | -0.9083 |
| 5 | 39.85 | -6.1478 | 45.27 | -0.7304 |
| 6 | 39.77 | -6.0274 | 44.94 | -0.8643 |
| 7 | 40.27 | -5.0279 | 44.39 | -0.9105 |
| 8 | 39.81 | -4.4890 | 42.90 | -1.4001 |
| 9 | 63.19 | -9.4088 | 71.44 | -1.1598 |
| 10 | 63.14 | -9.4570 | 71.39 | -1.2125 |
| 11 | 175.63 | -24.4684 | 195.64 | -4.4627 |
| 12 | 176.03 | -36.5658 | 203.55 | -9.0453 |
| 13 | 177.54 | -37.4635 | 203.82 | -11.1784 |
| 14 | 179.79 | -38.1146 | 205.21 | -12.6910 |
| 15 | 33.76 | 0.2639 | 34.27 | 0.7738 |
| 16 | 55.65 | -1.2464 | 56.73 | -0.1720 |
| 17 | 74.28 | -2.2242 | 75.98 | -0.5208 |
| 18 | 111.70 | -6.0962 | 117.45 | -0.3540 |
| 19 | 110.18 | -4.7247 | 114.28 | -0.6249 |
| 20 | 26.29 | -0.3100 | 26.59 | -0.0074 |
| 21 | 46.97 | -1.4322 | 47.74 | -0.6636 |
| 22 | 64.85 | -2.7537 | 66.51 | -1.0876 |
| 23 | 79.22 | -5.5848 | 82.77 | -2.0325 |
| 24 | 79.41 | -5.3897 | 83.49 | -1.3092 |
| 25 | 92.99 | -7.7113 | 98.70 | -1.9965 |
| 26 | 106.62 | -9.0752 | 113.83 | -1.8719 |
| 27 | 28.58 | 0.0784 | 30.22 | 1.7161 |
| MD | -8.60 | -2.00 | ||
| MAD | 8.63 | 2.19 | ||
| RMSD | 14.13 | 3.92 | ||