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 | 313.77 | -1.1292 |
| 2 | 123.61 | 0.3149 |
| 3 | 209.58 | -5.3218 |
| 4 | 190.60 | 0.1983 |
| 5 | 255.92 | -3.6758 |
| 6 | 328.26 | -7.0433 |
| 7 | 316.49 | 2.6908 |
| 8 | 403.22 | 1.5199 |
| 9 | 115.78 | -2.7158 |
| 10 | 174.87 | -1.4346 |
| 11 | 134.26 | -3.7363 |
| 12 | 183.58 | -4.4152 |
| 13 | 236.90 | -5.0007 |
| 14 | 238.50 | -0.5021 |
| 15 | 299.41 | 0.3136 |
| 16 | 299.78 | 3.4433 |
| 17 | 237.04 | 1.3501 |
| 18 | 304.09 | 3.1735 |
| 19 | 294.16 | 1.5160 |
| 20 | 373.20 | 1.8930 |
| 21 | 257.03 | 1.6417 |
| 22 | 228.96 | -5.1446 |
| 23 | 221.92 | -4.4502 |
| 24 | 226.10 | -1.7234 |
| 25 | 240.86 | 1.5619 |
| 26 | 295.22 | 0.7574 |
| 27 | 264.43 | -0.1580 |
| 28 | 243.27 | -0.4343 |
| 29 | 337.86 | 14.8743 |
| 30 | 358.80 | -0.5607 |
| 31 | 264.14 | -13.5846 |
| 32 | 250.57 | 7.7188 |
| 33 | 210.44 | -5.2925 |
| 34 | 268.59 | 3.5084 |
| 35 | 295.98 | 4.2858 |
| 36 | 291.12 | 29.9648 |
| MD | 0.40 | |
| MAD | 4.08 | |
| RMSD | 6.83 | |