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 | 7.48 | -2.3313 |
| 2 | 7.85 | -1.8051 |
| 3 | 8.98 | -2.3918 |
| 4 | 7.04 | -2.0018 |
| 5 | 7.35 | -1.3638 |
| 6 | 9.19 | -1.7206 |
| 7 | 10.38 | -2.6688 |
| 8 | 9.72 | -2.1717 |
| 9 | 10.76 | -2.7732 |
| 10 | 8.52 | -2.9085 |
| 11 | 9.53 | -3.4429 |
| 12 | 9.57 | -3.2023 |
| 13 | 8.85 | -2.3810 |
| 14 | 7.56 | -2.5969 |
| 15 | 10.31 | -4.7387 |
| 16 | 1.54 | -0.8399 |
| 17 | 9.51 | -1.1568 |
| 18 | 4.98 | -1.3714 |
| 19 | 13.06 | -1.8174 |
| 20 | 8.35 | -2.2982 |
| 21 | 8.22 | -1.8936 |
| 22 | 6.90 | -2.2251 |
| 23 | 8.43 | -2.0510 |
| 24 | 7.95 | -1.8693 |
| 25 | 15.81 | -3.4857 |
| 26 | 5.82 | -3.8496 |
| 27 | 12.00 | -3.1924 |
| 28 | 22.98 | -3.0677 |
| 29 | 20.17 | -3.2773 |
| 30 | 23.62 | -4.3429 |
| 31 | 21.57 | -3.8436 |
| 32 | 25.03 | -2.5273 |
| 33 | 35.25 | -4.3110 |
| 34 | 27.56 | -4.8638 |
| 35 | 45.35 | -6.0873 |
| 36 | 43.01 | -4.0538 |
| MD | -2.80 | |
| MAD | 2.80 | |
| RMSD | 3.03 | |