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.
| revSSB | revSSB-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -35.92 | -4.0821 | -36.43 | -4.5942 |
| 2 | 3.66 | 3.7208 | 3.97 | 4.0343 |
| 3 | 41.80 | 4.5282 | 41.96 | 4.6933 |
| 4 | -22.45 | -3.5120 | -23.74 | -4.7997 |
| 5 | -42.52 | 5.7504 | -43.49 | 4.7770 |
| 6 | -46.09 | -1.0289 | -49.67 | -4.6127 |
| 7 | -34.13 | -9.7295 | -34.69 | -10.2859 |
| 8 | 38.99 | -1.4092 | 38.61 | -1.7855 |
| 9 | -17.66 | -3.0648 | -19.55 | -4.9479 |
| 10 | 22.17 | 3.3692 | 21.19 | 2.3855 |
| 11 | -27.30 | 3.4975 | -30.79 | 0.0099 |
| 12 | 19.77 | 2.1686 | 19.39 | 1.7855 |
| MD | 0.02 | -1.11 | ||
| MAD | 3.82 | 4.06 | ||
| RMSD | 4.40 | 4.73 | ||