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 | -3.51 | -3.6476 | -0.89 | -1.0343 |
2 | -1.38 | -2.2766 | -0.14 | -1.0373 |
3 | -4.15 | -5.2993 | 0.00 | -1.1530 |
4 | -2.07 | -2.8568 | 0.10 | -0.6942 |
5 | -3.51 | -4.8249 | 0.02 | -1.2926 |
6 | -0.27 | -2.1382 | 0.92 | -0.9516 |
7 | 0.51 | -1.8633 | 1.02 | -1.3462 |
8 | -2.86 | -4.9272 | 0.92 | -1.1477 |
9 | -1.78 | -4.2895 | 0.58 | -1.9288 |
10 | -0.98 | -3.0244 | 0.96 | -1.0798 |
MD | -3.51 | -1.17 | ||
MAD | 3.51 | 1.17 | ||
RMSD | 3.71 | 1.21 |