All results were obtained with the def2-TZVPP and def2-QZVP basis sets and extrapolated to the CBS limit.
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.
| SOS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 7.12 | 22.3170 |
| 2 | 34.05 | 32.1458 |
| 3 | 15.86 | 9.0605 |
| 4 | 0.58 | -6.4176 |
| 5 | 0.63 | 0.5306 |
| 6 | 1.86 | 0.4565 |
| 7 | -1.81 | 1.3938 |
| 8 | -1.04 | 0.2604 |
| 9 | -1.18 | 0.6163 |
| 10 | -10.21 | 7.2878 |
| 11 | -0.17 | 9.8294 |
| 12 | 3.48 | 12.0817 |
| 13 | -4.49 | 1.8081 |
| 14 | -4.72 | 1.5832 |
| 15 | -4.00 | 2.5996 |
| 16 | -3.71 | 2.6861 |
| 17 | -2.39 | 0.6089 |
| 18 | -2.36 | 1.5413 |
| 19 | -11.00 | 1.0039 |
| 20 | 5.45 | 0.7522 |
| 21 | -11.53 | 1.0744 |
| 22 | -9.11 | 1.9905 |
| 23 | -6.54 | 2.0636 |
| 24 | -11.60 | 1.2031 |
| 25 | -0.75 | 2.5507 |
| 26 | -2.23 | 1.6660 |
| 27 | -1.70 | 1.0029 |
| 28 | -4.30 | 1.5955 |
| 29 | -4.48 | 1.7151 |
| 30 | -3.07 | 1.1323 |
| 31 | 0.74 | 0.0430 |
| 32 | -9.19 | 1.6094 |
| 33 | -6.52 | 1.8826 |
| 34 | 3.29 | 0.5900 |
| 35 | -8.04 | 1.3602 |
| 36 | 0.94 | 0.9420 |
| 37 | -1.65 | 1.2516 |
| 38 | -11.43 | 11.0749 |
| 39 | -22.67 | 1.4336 |
| 40 | -23.73 | 1.6671 |
| 41 | -1.67 | 11.4271 |
| 42 | -4.91 | 1.4901 |
| 43 | -1.66 | 0.6447 |
| MD | 3.57 | |
| MAD | 3.87 | |
| RMSD | 7.28 | |