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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -4.17 | -3.2093 |
| 2 | 0.13 | 2.1617 |
| 3 | -3.51 | -0.9551 |
| 4 | -6.12 | -2.2385 |
| 5 | -7.57 | -0.5639 |
| 6 | -9.69 | 0.2652 |
| 7 | -15.90 | 4.2307 |
| 8 | -23.54 | 1.8300 |
| 9 | -28.94 | -2.5227 |
| 10 | -26.66 | 0.1932 |
| 11 | -28.70 | -2.3689 |
| 12 | -28.67 | 0.5566 |
| 13 | -31.10 | 1.6294 |
| 14 | -36.07 | -2.1561 |
| 15 | -36.48 | 2.3947 |
| 16 | -49.57 | -2.4934 |
| 17 | -46.91 | 1.5137 |
| 18 | -59.73 | 0.7407 |
| 19 | -63.85 | 0.9251 |
| 20 | -71.83 | -3.1145 |
| 21 | -80.64 | 0.1019 |
| 22 | -110.58 | -1.5153 |
| 23 | -139.37 | -5.0846 |
| 24 | -148.94 | 2.6277 |
| 25 | -221.36 | -8.6592 |
| MD | -0.63 | |
| MAD | 2.16 | |
| RMSD | 2.81 | |