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 | 4.36 | -0.6463 |
| 2 | 13.58 | -2.2196 |
| 3 | 23.86 | -3.5362 |
| 4 | 31.42 | -4.4819 |
| 5 | 39.34 | -6.6608 |
| 6 | 39.25 | -6.5548 |
| 7 | 39.28 | -6.0217 |
| 8 | 38.96 | -5.3351 |
| 9 | 62.16 | -10.4372 |
| 10 | 62.12 | -10.4792 |
| 11 | 170.53 | -29.5731 |
| 12 | 176.30 | -36.2985 |
| 13 | 176.54 | -38.4551 |
| 14 | 178.47 | -39.4287 |
| 15 | 32.32 | -1.1811 |
| 16 | 54.78 | -2.1198 |
| 17 | 73.66 | -2.8364 |
| 18 | 110.01 | -7.7893 |
| 19 | 108.36 | -6.5399 |
| 20 | 25.34 | -1.2567 |
| 21 | 46.35 | -2.0467 |
| 22 | 64.13 | -3.4673 |
| 23 | 79.44 | -5.3564 |
| 24 | 79.36 | -5.4385 |
| 25 | 93.32 | -7.3787 |
| 26 | 106.54 | -9.1616 |
| 27 | 31.42 | 2.9203 |
| MD | -9.33 | |
| MAD | 9.54 | |
| RMSD | 14.88 | |