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.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 34.73 | -0.6105 |
| 2 | 25.91 | -5.0075 |
| 3 | 23.14 | -5.1551 |
| 4 | 35.09 | -4.4744 |
| 5 | 24.74 | -3.4418 |
| 6 | 27.94 | -7.7041 |
| 7 | 15.29 | -6.8477 |
| 8 | 10.01 | -8.2547 |
| 9 | 3.98 | -5.8180 |
| 10 | 19.39 | -4.1562 |
| 11 | 25.05 | -1.2521 |
| 12 | 15.09 | -3.0128 |
| 13 | 6.18 | -6.0214 |
| 14 | 7.24 | -3.8599 |
| 15 | -0.39 | -5.6897 |
| 16 | -2.31 | -6.3092 |
| 17 | 8.42 | -3.0777 |
| 18 | -0.81 | -4.8105 |
| 19 | -4.66 | -3.2576 |
| 20 | 9.80 | -5.1865 |
| 21 | 7.87 | -5.6589 |
| 22 | 16.50 | -3.3036 |
| 23 | 22.11 | -3.2472 |
| 24 | 12.64 | -5.4577 |
| 25 | 12.72 | -5.4732 |
| 26 | 23.86 | -4.2127 |
| MD | -4.67 | |
| MAD | 4.67 | |
| RMSD | 4.98 | |