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 | -4.30 | -3.3441 |
| 2 | 0.37 | 2.4048 |
| 3 | -4.75 | -2.2027 |
| 4 | -6.90 | -3.0211 |
| 5 | -6.52 | 0.4861 |
| 6 | -10.06 | -0.1002 |
| 7 | -14.87 | 5.2578 |
| 8 | -23.65 | 1.7207 |
| 9 | -28.62 | -2.2044 |
| 10 | -27.36 | -0.5089 |
| 11 | -28.72 | -2.3906 |
| 12 | -27.76 | 1.4679 |
| 13 | -29.39 | 3.3450 |
| 14 | -36.47 | -2.5627 |
| 15 | -34.24 | 4.6320 |
| 16 | -48.16 | -1.0831 |
| 17 | -46.69 | 1.7256 |
| 18 | -60.31 | 0.1570 |
| 19 | -61.80 | 2.9834 |
| 20 | -71.18 | -2.4557 |
| 21 | -82.30 | -1.5595 |
| 22 | -106.73 | 2.3262 |
| 23 | -136.88 | -2.5866 |
| 24 | -143.91 | 7.6557 |
| 25 | -217.94 | -5.2421 |
| MD | 0.20 | |
| MAD | 2.54 | |
| RMSD | 3.06 | |