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 | 76.52 | 19.0843 | 76.53 | 19.0858 |
2 | 45.12 | 9.7789 | 45.93 | 10.5859 |
3 | 54.57 | 17.3237 | 55.16 | 17.9100 |
4 | 43.11 | 7.8320 | 44.77 | 9.4890 |
5 | 32.62 | 10.0484 | 33.65 | 11.0832 |
6 | 20.94 | 21.9533 | 20.71 | 21.7221 |
7 | 2.43 | 1.3514 | 2.90 | 1.8203 |
8 | 5.01 | -4.4925 | 5.03 | -4.4708 |
9 | 14.48 | 3.9813 | 15.08 | 4.5766 |
10 | 66.04 | -3.5188 | 67.32 | -2.2364 |
11 | 123.46 | 29.0977 | 123.54 | 29.1782 |
MD | 10.22 | 10.79 | ||
MAD | 11.68 | 12.01 | ||
RMSD | 14.46 | 14.72 |