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 | 318.64 | 3.7446 | 318.64 | 3.7446 |
| 2 | 132.12 | 8.8246 | 132.12 | 8.8246 |
| 3 | 211.55 | -3.3529 | 211.55 | -3.3529 |
| 4 | 202.15 | 11.7485 | 202.15 | 11.7485 |
| 5 | 271.01 | 11.4120 | 271.01 | 11.4120 |
| 6 | 347.30 | 11.9963 | 347.30 | 11.9963 |
| 7 | 322.47 | 8.6662 | 322.47 | 8.6662 |
| 8 | 407.92 | 6.2173 | 407.92 | 6.2173 |
| 9 | 126.55 | 8.0458 | 126.55 | 8.0458 |
| 10 | 178.99 | 2.6852 | 178.99 | 2.6852 |
| 11 | 143.70 | 5.7034 | 143.70 | 5.7034 |
| 12 | 194.39 | 6.3876 | 194.39 | 6.3876 |
| 13 | 249.57 | 7.6741 | 249.57 | 7.6741 |
| 14 | 241.94 | 2.9432 | 241.94 | 2.9432 |
| 15 | 302.97 | 3.8656 | 302.97 | 3.8656 |
| 16 | 294.21 | -2.1309 | 294.19 | -2.1530 |
| 17 | 240.70 | 5.0097 | 240.69 | 5.0012 |
| 18 | 306.97 | 6.0566 | 306.97 | 6.0566 |
| 19 | 296.66 | 4.0114 | 296.66 | 4.0099 |
| 20 | 376.34 | 5.0327 | 376.34 | 5.0325 |
| 21 | 252.15 | -3.2338 | 252.19 | -3.2014 |
| 22 | 243.20 | 9.0946 | 243.20 | 9.0946 |
| 23 | 235.88 | 9.5112 | 235.88 | 9.5106 |
| 24 | 229.53 | 1.7079 | 229.47 | 1.6511 |
| 25 | 242.60 | 3.3031 | 242.60 | 3.3030 |
| 26 | 298.85 | 4.3886 | 298.85 | 4.3885 |
| 27 | 265.13 | 0.5493 | 265.12 | 0.5396 |
| 28 | 244.38 | 0.6664 | 244.36 | 0.6498 |
| 29 | 322.53 | -0.4529 | 322.53 | -0.4529 |
| 30 | 358.80 | -0.5640 | 358.80 | -0.5640 |
| 31 | 286.11 | 8.3840 | 286.11 | 8.3841 |
| 32 | 250.18 | 7.3247 | 250.18 | 7.3247 |
| 33 | 223.16 | 7.4259 | 223.16 | 7.4266 |
| 34 | 261.41 | -3.6727 | 261.41 | -3.6706 |
| 35 | 289.22 | -2.4762 | 289.22 | -2.4754 |
| 36 | 263.16 | 2.0035 | 263.16 | 2.0037 |
| MD | 4.40 | 4.40 | ||
| MAD | 5.29 | 5.28 | ||
| RMSD | 6.20 | 6.20 | ||