All results were obtained with the aug-def2-TZVPP and aug-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 | 4.93 | -0.0840 |
| 2 | 15.61 | -0.1919 |
| 3 | 27.36 | -0.0438 |
| 4 | 35.92 | 0.0209 |
| 5 | 45.49 | -0.5097 |
| 6 | 45.40 | -0.4021 |
| 7 | 45.15 | -0.1519 |
| 8 | 44.39 | 0.0861 |
| 9 | 71.94 | -0.6635 |
| 10 | 71.90 | -0.6972 |
| 11 | 196.76 | -3.3373 |
| 12 | 204.55 | -8.0497 |
| 13 | 204.63 | -10.3662 |
| 14 | 206.59 | -11.3101 |
| 15 | 34.00 | 0.4954 |
| 16 | 57.34 | 0.4361 |
| 17 | 76.90 | 0.4040 |
| 18 | 117.52 | -0.2811 |
| 19 | 114.96 | 0.0613 |
| 20 | 27.31 | 0.7055 |
| 21 | 49.16 | 0.7552 |
| 22 | 67.83 | 0.2304 |
| 23 | 84.21 | -0.5889 |
| 24 | 85.11 | 0.3093 |
| 25 | 100.32 | -0.3765 |
| 26 | 115.15 | -0.5533 |
| 27 | 27.27 | -1.2336 |
| MD | -1.31 | |
| MAD | 1.57 | |
| RMSD | 3.43 | |