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 | -0.62 | 0.3372 | 0.37 | 1.3333 |
| 2 | -2.39 | -0.3604 | -2.60 | -0.5659 |
| 3 | 9.51 | 12.0569 | 10.03 | 12.5763 |
| 4 | 0.62 | 4.5014 | 0.89 | 4.7747 |
| 5 | -20.53 | -13.5230 | -20.57 | -13.5616 |
| 6 | -9.28 | 0.6797 | -9.28 | 0.6844 |
| 7 | -29.79 | -9.6599 | -30.53 | -10.3975 |
| 8 | -36.00 | -10.6264 | -36.29 | -10.9221 |
| 9 | -25.83 | 0.5944 | -25.82 | 0.5977 |
| 10 | -21.44 | 5.4117 | -21.65 | 5.2028 |
| 11 | -9.35 | 16.9803 | -8.97 | 17.3558 |
| 12 | -31.72 | -2.4913 | -31.90 | -2.6747 |
| 13 | -48.65 | -15.9203 | -49.43 | -16.7046 |
| 14 | -42.64 | -8.7292 | -42.89 | -8.9777 |
| 15 | -52.33 | -13.4564 | -52.34 | -13.4739 |
| 16 | -47.36 | -0.2816 | -47.71 | -0.6336 |
| 17 | -56.32 | -7.8990 | -56.47 | -8.0490 |
| 18 | -58.09 | 2.3804 | -58.04 | 2.4305 |
| 19 | -78.06 | -13.2795 | -78.10 | -13.3164 |
| 20 | -61.16 | 7.5611 | -61.12 | 7.6042 |
| 21 | -59.07 | 21.6674 | -59.02 | 21.7169 |
| 22 | -129.46 | -20.3965 | -129.95 | -20.8934 |
| 23 | -130.64 | 3.6523 | -130.64 | 3.6532 |
| 24 | -181.42 | -29.8520 | -182.81 | -31.2410 |
| 25 | -205.40 | 7.3035 | -205.39 | 7.3142 |
| MD | -2.53 | -2.65 | ||
| MAD | 9.18 | 9.47 | ||
| RMSD | 11.89 | 12.21 | ||