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 | 4.75 | 3.1283 |
| 2 | 23.69 | 1.8057 |
| 3 | 5.25 | -1.9473 |
| 4 | 1.03 | 0.0446 |
| 5 | 1.43 | 0.4989 |
| 6 | 2.54 | -0.0753 |
| 7 | 9.25 | -1.8968 |
| 8 | 22.36 | -0.5386 |
| 9 | 6.93 | -0.0080 |
| 10 | 4.73 | 1.1546 |
| 11 | 3.95 | 2.0408 |
| 12 | 47.75 | 0.7981 |
| 13 | 41.99 | 5.9545 |
| 14 | 26.80 | 2.6042 |
| 15 | 8.59 | 1.3350 |
| 16 | 7.84 | -2.9742 |
| 17 | 29.93 | 2.9497 |
| 18 | 11.49 | 0.3270 |
| 19 | 3.52 | -1.0758 |
| 20 | 18.43 | -1.8032 |
| 21 | 1.20 | 0.2631 |
| 22 | 4.59 | 1.3556 |
| 23 | 6.02 | 0.7579 |
| 24 | 13.20 | 0.6766 |
| 25 | 25.11 | -1.3754 |
| 26 | 17.96 | -0.1970 |
| 27 | 70.31 | 6.1365 |
| 28 | 31.44 | 0.2175 |
| 29 | 14.39 | 2.4887 |
| 30 | 9.96 | 0.4646 |
| 31 | 17.08 | 3.0250 |
| 32 | 7.60 | 0.4962 |
| 33 | 8.90 | 3.2768 |
| 34 | 7.02 | -0.2397 |
| MD | 0.87 | |
| MAD | 1.59 | |
| RMSD | 2.19 | |