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 | 3.50 | -6.3075 | 6.23 | -3.5812 |
| 2 | 4.96 | -4.6967 | 7.05 | -2.6105 |
| 3 | 4.34 | -7.0252 | 7.20 | -4.1651 |
| 4 | 3.94 | -5.1002 | 6.19 | -2.8495 |
| 5 | 5.34 | -3.3702 | 6.90 | -1.8084 |
| 6 | 6.63 | -4.2811 | 8.62 | -2.2923 |
| 7 | 5.86 | -7.1911 | 9.05 | -3.9954 |
| 8 | 6.25 | -5.6376 | 8.79 | -3.0999 |
| 9 | 5.46 | -8.0703 | 8.85 | -4.6843 |
| 10 | 3.65 | -7.7760 | 7.07 | -4.3619 |
| 11 | 2.93 | -10.0402 | 6.95 | -6.0158 |
| 12 | 3.53 | -9.2441 | 7.42 | -5.3506 |
| 13 | 5.16 | -6.0698 | 7.88 | -3.3450 |
| 14 | 3.73 | -6.4316 | 6.66 | -3.4973 |
| 15 | 0.31 | -14.7408 | 5.83 | -9.2171 |
| 16 | 0.60 | -1.7842 | 0.95 | -1.4342 |
| 17 | 6.23 | -4.4441 | 7.48 | -3.1880 |
| 18 | 3.05 | -3.3047 | 4.11 | -2.2414 |
| 19 | 8.57 | -6.3108 | 10.63 | -4.2486 |
| 20 | 3.78 | -6.8705 | 6.15 | -4.5026 |
| 21 | 5.26 | -4.8511 | 7.06 | -3.0453 |
| 22 | 2.84 | -6.2947 | 5.10 | -4.0290 |
| 23 | 5.23 | -5.2461 | 7.25 | -3.2329 |
| 24 | 4.92 | -4.8963 | 6.75 | -3.0745 |
| 25 | 7.38 | -11.9184 | 11.40 | -7.8976 |
| 26 | -3.16 | -12.8270 | 1.33 | -8.3382 |
| 27 | 5.24 | -9.9450 | 8.89 | -6.2998 |
| 28 | 14.54 | -11.5097 | 18.21 | -7.8444 |
| 29 | 10.95 | -12.4991 | 15.06 | -8.3922 |
| 30 | 13.09 | -14.8691 | 18.38 | -9.5757 |
| 31 | 13.86 | -11.5519 | 18.43 | -6.9809 |
| 32 | 13.73 | -13.8266 | 16.81 | -10.7454 |
| 33 | 19.84 | -19.7188 | 25.44 | -14.1176 |
| 34 | 11.13 | -21.2928 | 17.03 | -15.3939 |
| 35 | 26.15 | -25.2893 | 34.39 | -17.0518 |
| 36 | 23.72 | -23.3385 | 29.00 | -18.0599 |
| MD | -9.40 | -6.13 | ||
| MAD | 9.40 | 6.13 | ||
| RMSD | 11.00 | 7.47 | ||