All results were obtained with the aug-def2-TZVPP and aug-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 | 19.48 | -9.7155 |
| 2 | 34.08 | 0.3812 |
| 3 | 79.64 | 1.2355 |
| 4 | 26.41 | -5.6922 |
| 5 | 17.20 | -0.1040 |
| 6 | 48.52 | 0.5250 |
| 7 | 84.22 | 0.7215 |
| 8 | 20.31 | -7.5863 |
| 9 | 15.34 | 1.9404 |
| 10 | 0.42 | -0.7799 |
| 11 | 6.72 | -1.5774 |
| 12 | 18.42 | 1.6226 |
| 13 | 44.01 | 2.3126 |
| 14 | 23.09 | -6.2079 |
| 15 | 19.72 | -5.3839 |
| 16 | 29.09 | -2.3092 |
| 17 | 23.85 | 0.3512 |
| 18 | 28.45 | -0.3502 |
| 19 | 53.97 | -0.2329 |
| 20 | 14.87 | 5.3685 |
| 21 | -8.10 | -7.9011 |
| 22 | 116.54 | 27.0393 |
| 23 | 19.38 | -5.5158 |
| 24 | 41.19 | 3.1898 |
| 25 | 51.43 | -3.2675 |
| MD | -0.48 | |
| MAD | 4.05 | |
| RMSD | 6.78 | |