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 | -42.51 | 22.5689 | -42.45 | 22.6293 |
| 2 | -25.30 | 1.3428 | -25.11 | 1.5333 |
| 3 | -96.39 | 7.5184 | -96.39 | 7.5196 |
| 4 | -47.60 | 5.1356 | -47.79 | 4.9469 |
| 5 | -31.62 | 1.0307 | -31.58 | 1.0725 |
| 6 | -21.80 | 4.9340 | -21.83 | 4.8974 |
| 7 | -22.73 | -2.6171 | -22.82 | -2.7056 |
| 8 | -41.50 | -5.2634 | -41.35 | -5.1096 |
| 9 | -5.80 | -9.7699 | -5.81 | -9.7810 |
| 10 | -28.51 | -9.0021 | -28.56 | -9.0521 |
| 11 | -43.73 | -3.6961 | -43.87 | -3.8386 |
| 12 | -31.17 | -5.0467 | -32.07 | -5.9514 |
| 13 | -15.37 | -0.3210 | -15.38 | -0.3293 |
| 14 | 1.54 | 4.5431 | 1.54 | 4.5437 |
| 15 | -16.86 | -0.7643 | -16.87 | -0.7662 |
| 16 | -4.59 | -1.3882 | -4.60 | -1.3988 |
| 17 | -12.28 | 0.6239 | -12.27 | 0.6326 |
| 18 | -9.74 | -0.2380 | -9.73 | -0.2330 |
| 19 | -3.05 | 3.1549 | -3.06 | 3.1449 |
| 20 | -17.35 | -0.8474 | -17.19 | -0.6900 |
| 21 | -32.38 | -0.7832 | -32.38 | -0.7833 |
| 22 | 4.59 | -1.0081 | 4.60 | -0.9976 |
| 23 | -21.92 | -1.8170 | -21.87 | -1.7726 |
| 24 | 0.00 | 2.3963 | 0.00 | 2.3964 |
| 25 | -11.30 | 2.4958 | -11.29 | 2.5093 |
| 26 | 1.55 | 2.1468 | 1.55 | 2.1473 |
| 27 | -12.37 | 2.0310 | -12.38 | 2.0234 |
| 28 | -7.30 | 3.5023 | -7.45 | 3.3461 |
| 29 | -7.61 | -0.6094 | -7.46 | -0.4571 |
| 30 | -2.54 | 0.7619 | -2.53 | 0.7655 |
| MD | 0.70 | 0.67 | ||
| MAD | 3.58 | 3.60 | ||
| RMSD | 5.61 | 5.64 | ||