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 | 0.84 | -0.4528 |
| 2 | 2.09 | -0.3291 |
| 3 | 0.99 | -0.4108 |
| 4 | 0.50 | -0.3520 |
| 5 | 0.54 | -0.6220 |
| 6 | 0.99 | -0.4324 |
| 7 | 0.48 | -0.2095 |
| 8 | 0.96 | -0.3594 |
| 9 | 0.31 | -0.3746 |
| 10 | 0.07 | -0.3686 |
| 11 | 0.42 | -0.3752 |
| 12 | 0.50 | -0.5409 |
| 13 | 0.90 | -0.3930 |
| 14 | 0.52 | -0.1762 |
| 15 | 1.01 | -0.2854 |
| 16 | 1.30 | -0.4040 |
| 17 | 0.78 | -0.3609 |
| 18 | 1.57 | -0.6259 |
| 19 | 1.46 | -0.6083 |
| 20 | 1.21 | -0.4335 |
| 21 | 2.36 | -0.4371 |
| 22 | 0.47 | -0.1111 |
| 23 | 0.51 | -0.1657 |
| 24 | 0.36 | -0.1356 |
| 25 | 0.96 | -0.2765 |
| 26 | 1.01 | -0.2307 |
| 27 | 0.61 | -0.2267 |
| 28 | 2.87 | -0.4189 |
| MD | -0.36 | |
| MAD | 0.36 | |
| RMSD | 0.39 | |