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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 22.89 | -6.3071 |
| 2 | 34.26 | 0.5571 |
| 3 | 81.66 | 3.2623 |
| 4 | 28.54 | -3.5558 |
| 5 | 16.14 | -1.1621 |
| 6 | 48.33 | 0.3348 |
| 7 | 85.19 | 1.6925 |
| 8 | 23.21 | -4.6909 |
| 9 | 14.30 | 0.8991 |
| 10 | 0.74 | -0.4580 |
| 11 | 6.62 | -1.6821 |
| 12 | 19.60 | 2.8011 |
| 13 | 45.77 | 4.0724 |
| 14 | 24.91 | -4.3869 |
| 15 | 21.10 | -4.0005 |
| 16 | 28.75 | -2.6471 |
| 17 | 23.32 | -0.1843 |
| 18 | 28.73 | -0.0726 |
| 19 | 54.62 | 0.4176 |
| 20 | 12.65 | 3.1469 |
| 21 | -6.17 | -5.9742 |
| 22 | 115.14 | 25.6445 |
| 23 | 20.80 | -4.1010 |
| 24 | 40.12 | 2.1211 |
| 25 | 52.24 | -2.4559 |
| MD | 0.13 | |
| MAD | 3.47 | |
| RMSD | 5.97 | |