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 | 34.27 | -1.0663 |
| 2 | 24.37 | -6.5501 |
| 3 | 21.67 | -6.6298 |
| 4 | 33.50 | -6.0598 |
| 5 | 23.34 | -4.8393 |
| 6 | 26.17 | -9.4662 |
| 7 | 13.29 | -8.8506 |
| 8 | 7.99 | -10.2726 |
| 9 | 1.71 | -8.0919 |
| 10 | 18.20 | -5.3496 |
| 11 | 23.88 | -2.4181 |
| 12 | 13.74 | -4.3569 |
| 13 | 5.09 | -7.1107 |
| 14 | 6.44 | -4.6568 |
| 15 | -1.51 | -6.8075 |
| 16 | -3.38 | -7.3800 |
| 17 | 7.16 | -4.3371 |
| 18 | -2.22 | -6.2192 |
| 19 | -5.90 | -4.4967 |
| 20 | 7.73 | -7.2541 |
| 21 | 5.54 | -7.9928 |
| 22 | 14.80 | -5.0068 |
| 23 | 20.78 | -4.5779 |
| 24 | 10.70 | -7.3991 |
| 25 | 10.67 | -7.5182 |
| 26 | 22.33 | -5.7416 |
| MD | -6.17 | |
| MAD | 6.17 | |
| RMSD | 6.50 | |