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 | 4.22 | -5.5927 | 6.71 | -3.1049 |
| 2 | 5.47 | -4.1858 | 7.38 | -2.2797 |
| 3 | 5.11 | -6.2581 | 7.72 | -3.6550 |
| 4 | 4.53 | -4.5081 | 6.59 | -2.4508 |
| 5 | 5.69 | -3.0174 | 7.12 | -1.5882 |
| 6 | 7.07 | -3.8375 | 8.89 | -2.0155 |
| 7 | 6.65 | -6.3995 | 9.57 | -3.4788 |
| 8 | 6.86 | -5.0330 | 9.18 | -2.7105 |
| 9 | 6.32 | -7.2093 | 9.41 | -4.1186 |
| 10 | 4.54 | -6.8936 | 7.66 | -3.7705 |
| 11 | 4.06 | -8.9077 | 7.73 | -5.2381 |
| 12 | 4.57 | -8.1953 | 8.12 | -4.6458 |
| 13 | 5.84 | -5.3905 | 8.34 | -2.8946 |
| 14 | 4.48 | -5.6817 | 7.18 | -2.9834 |
| 15 | 1.97 | -13.0799 | 7.00 | -8.0548 |
| 16 | 0.58 | -1.8035 | 0.91 | -1.4653 |
| 17 | 6.70 | -3.9712 | 7.86 | -2.8101 |
| 18 | 3.19 | -3.1572 | 4.18 | -2.1652 |
| 19 | 9.23 | -5.6465 | 11.13 | -3.7483 |
| 20 | 4.29 | -6.3587 | 6.47 | -4.1805 |
| 21 | 5.56 | -4.5484 | 7.24 | -2.8730 |
| 22 | 3.31 | -5.8198 | 5.40 | -3.7326 |
| 23 | 5.60 | -4.8793 | 7.46 | -3.0167 |
| 24 | 5.22 | -4.6046 | 6.91 | -2.9131 |
| 25 | 8.40 | -10.9025 | 12.12 | -7.1813 |
| 26 | -1.90 | -11.5699 | 2.27 | -7.3996 |
| 27 | 6.00 | -9.1905 | 9.39 | -5.7998 |
| 28 | 15.71 | -10.3397 | 19.10 | -6.9489 |
| 29 | 12.22 | -11.2286 | 16.02 | -7.4313 |
| 30 | 14.62 | -13.3393 | 19.52 | -8.4380 |
| 31 | 15.05 | -10.3632 | 19.26 | -6.1480 |
| 32 | 15.02 | -12.5364 | 17.91 | -9.6540 |
| 33 | 21.72 | -17.8431 | 26.91 | -12.6519 |
| 34 | 13.26 | -19.1587 | 18.73 | -13.6894 |
| 35 | 28.61 | -22.8272 | 36.23 | -15.2134 |
| 36 | 25.83 | -21.2275 | 30.79 | -16.2684 |
| MD | -8.49 | -5.46 | ||
| MAD | 8.49 | 5.46 | ||
| RMSD | 9.93 | 6.66 | ||