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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 9.37 | 24.5681 |
| 2 | 29.68 | 27.7782 |
| 3 | 13.17 | 6.3715 |
| 4 | 0.61 | -6.3864 |
| 5 | 0.64 | 0.5351 |
| 6 | 1.85 | 0.4523 |
| 7 | -1.87 | 1.3340 |
| 8 | -1.11 | 0.1862 |
| 9 | -1.40 | 0.3985 |
| 10 | -11.55 | 5.9486 |
| 11 | -0.47 | 9.5320 |
| 12 | 2.48 | 11.0782 |
| 13 | -4.59 | 1.7068 |
| 14 | -4.82 | 1.4828 |
| 15 | -4.16 | 2.4362 |
| 16 | -3.86 | 2.5427 |
| 17 | -2.48 | 0.5183 |
| 18 | -3.50 | 0.3988 |
| 19 | -12.05 | -0.0501 |
| 20 | 4.83 | 0.1305 |
| 21 | -12.49 | 0.1089 |
| 22 | -10.09 | 1.0062 |
| 23 | -7.76 | 0.8366 |
| 24 | -12.33 | 0.4687 |
| 25 | -1.79 | 1.5116 |
| 26 | -3.17 | 0.7341 |
| 27 | -2.35 | 0.3530 |
| 28 | -5.35 | 0.5459 |
| 29 | -5.54 | 0.6565 |
| 30 | -4.00 | 0.2022 |
| 31 | 1.20 | 0.5015 |
| 32 | -10.12 | 0.6760 |
| 33 | -7.39 | 1.0078 |
| 34 | 2.94 | 0.2429 |
| 35 | -8.94 | 0.4593 |
| 36 | 0.88 | 0.8826 |
| 37 | -1.87 | 1.0269 |
| 38 | -13.74 | 8.7593 |
| 39 | -24.43 | -0.3342 |
| 40 | -25.73 | -0.3344 |
| 41 | -3.47 | 9.6297 |
| 42 | -5.20 | 1.2016 |
| 43 | -1.58 | 0.7249 |
| MD | 2.83 | |
| MAD | 3.16 | |
| RMSD | 6.66 | |