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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 8.97 | -0.8447 |
| 2 | 9.04 | -0.6233 |
| 3 | 10.60 | -0.7696 |
| 4 | 8.30 | -0.7365 |
| 5 | 8.24 | -0.4661 |
| 6 | 10.32 | -0.5945 |
| 7 | 12.12 | -0.9266 |
| 8 | 11.13 | -0.7559 |
| 9 | 12.62 | -0.9061 |
| 10 | 10.33 | -1.1005 |
| 11 | 11.76 | -1.2089 |
| 12 | 11.64 | -1.1283 |
| 13 | 10.35 | -0.8812 |
| 14 | 9.14 | -1.0165 |
| 15 | 13.35 | -1.6993 |
| 16 | 2.31 | -0.0652 |
| 17 | 10.65 | -0.0193 |
| 18 | 6.14 | -0.2068 |
| 19 | 14.66 | -0.2160 |
| 20 | 10.22 | -0.4280 |
| 21 | 9.77 | -0.3438 |
| 22 | 8.65 | -0.4809 |
| 23 | 10.08 | -0.4050 |
| 24 | 9.49 | -0.3291 |
| 25 | 18.82 | -0.4837 |
| 26 | 8.78 | -0.8893 |
| 27 | 14.66 | -0.5346 |
| 28 | 25.79 | -0.2558 |
| 29 | 23.07 | -0.3773 |
| 30 | 27.09 | -0.8729 |
| 31 | 24.41 | -0.9988 |
| 32 | 28.26 | 0.6981 |
| 33 | 39.88 | 0.3180 |
| 34 | 32.28 | -0.1368 |
| 35 | 51.38 | -0.0609 |
| 36 | 48.47 | 1.4124 |
| MD | -0.51 | |
| MAD | 0.64 | |
| RMSD | 0.75 | |