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 | 10.46 | 25.6587 |
| 2 | 32.79 | 30.8948 |
| 3 | 14.35 | 7.5516 |
| 4 | 0.58 | -6.4162 |
| 5 | 0.62 | 0.5194 |
| 6 | 1.84 | 0.4395 |
| 7 | -1.88 | 1.3237 |
| 8 | -1.13 | 0.1664 |
| 9 | -1.36 | 0.4418 |
| 10 | -10.70 | 6.8034 |
| 11 | 0.26 | 10.2608 |
| 12 | 3.44 | 12.0388 |
| 13 | -4.53 | 1.7700 |
| 14 | -4.78 | 1.5194 |
| 15 | -4.05 | 2.5517 |
| 16 | -3.73 | 2.6729 |
| 17 | -2.47 | 0.5287 |
| 18 | -3.26 | 0.6397 |
| 19 | -11.94 | 0.0590 |
| 20 | 5.00 | 0.2969 |
| 21 | -12.43 | 0.1657 |
| 22 | -10.00 | 1.1045 |
| 23 | -7.61 | 0.9883 |
| 24 | -12.35 | 0.4527 |
| 25 | -1.52 | 1.7772 |
| 26 | -2.99 | 0.9124 |
| 27 | -2.20 | 0.5028 |
| 28 | -5.18 | 0.7207 |
| 29 | -5.38 | 0.8225 |
| 30 | -3.78 | 0.4225 |
| 31 | 1.08 | 0.3794 |
| 32 | -10.04 | 0.7632 |
| 33 | -7.29 | 1.1094 |
| 34 | 3.02 | 0.3187 |
| 35 | -8.84 | 0.5581 |
| 36 | 0.88 | 0.8756 |
| 37 | -1.82 | 1.0779 |
| 38 | -12.77 | 9.7314 |
| 39 | -24.29 | -0.1914 |
| 40 | -25.54 | -0.1425 |
| 41 | -2.37 | 10.7263 |
| 42 | -5.12 | 1.2789 |
| 43 | -1.59 | 0.7084 |
| MD | 3.13 | |
| MAD | 3.45 | |
| RMSD | 7.24 | |