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.
| S2-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | -54.41 | 10.6657 |
| 2 | -24.69 | 1.9487 |
| 3 | -101.87 | 2.0362 |
| 4 | -53.68 | -0.9429 |
| 5 | -31.86 | 0.7919 |
| 6 | -25.15 | 1.5835 |
| 7 | -21.26 | -1.1466 |
| 8 | -37.46 | -1.2189 |
| 9 | 19.46 | 15.4915 |
| 10 | -17.49 | 2.0204 |
| 11 | -37.48 | 2.5528 |
| 12 | -27.46 | -1.3373 |
| 13 | -17.75 | -2.6992 |
| 14 | 1.44 | 4.4362 |
| 15 | -23.51 | -7.4070 |
| 16 | -6.10 | -2.8959 |
| 17 | -17.41 | -4.5112 |
| 18 | -11.99 | -2.4942 |
| 19 | -4.66 | 1.5403 |
| 20 | -20.49 | -3.9863 |
| 21 | -40.12 | -8.5220 |
| 22 | 3.84 | -1.7594 |
| 23 | -19.64 | 0.4613 |
| 24 | 2.26 | 4.6553 |
| 25 | -10.57 | 3.2298 |
| 26 | -0.82 | -0.2191 |
| 27 | -11.88 | 2.5212 |
| 28 | -8.80 | 1.9963 |
| 29 | -8.49 | -1.4921 |
| 30 | -5.42 | -2.1170 |
| MD | 0.44 | |
| MAD | 3.29 | |
| RMSD | 4.62 | |