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 | -1.74 | -0.7778 | -0.63 | 0.3298 |
| 2 | -0.91 | 1.1177 | -1.15 | 0.8798 |
| 3 | 7.64 | 10.1852 | 8.22 | 10.7704 |
| 4 | 1.08 | 4.9634 | 1.39 | 5.2652 |
| 5 | -19.79 | -12.7820 | -19.84 | -12.8272 |
| 6 | -8.68 | 1.2763 | -8.67 | 1.2876 |
| 7 | -27.76 | -7.6304 | -28.59 | -8.4582 |
| 8 | -34.79 | -9.4234 | -35.13 | -9.7586 |
| 9 | -24.70 | 1.7150 | -24.70 | 1.7190 |
| 10 | -20.51 | 6.3367 | -20.76 | 6.0918 |
| 11 | -8.39 | 17.9393 | -7.95 | 18.3808 |
| 12 | -30.06 | -0.8256 | -30.27 | -1.0371 |
| 13 | -47.39 | -14.6626 | -48.28 | -15.5518 |
| 14 | -40.52 | -6.6088 | -40.81 | -6.8968 |
| 15 | -48.53 | -9.6648 | -48.56 | -9.6853 |
| 16 | -47.17 | -0.0894 | -47.58 | -0.5024 |
| 17 | -55.31 | -6.8905 | -55.48 | -7.0610 |
| 18 | -56.67 | 3.8043 | -56.61 | 3.8629 |
| 19 | -74.64 | -9.8558 | -74.68 | -9.8989 |
| 20 | -60.31 | 8.4124 | -60.26 | 8.4629 |
| 21 | -59.12 | 21.6234 | -59.06 | 21.6814 |
| 22 | -126.60 | -17.5403 | -127.16 | -18.1027 |
| 23 | -128.71 | 5.5790 | -128.71 | 5.5801 |
| 24 | -177.67 | -26.1048 | -179.21 | -27.6397 |
| 25 | -201.83 | 10.8725 | -201.81 | 10.8852 |
| MD | -1.16 | -1.29 | ||
| MAD | 8.67 | 8.90 | ||
| RMSD | 10.95 | 11.29 | ||