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.
| SCS-MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 4.59 | -0.4201 |
| 2 | 14.38 | -1.4155 |
| 3 | 25.25 | -2.1511 |
| 4 | 33.21 | -2.6919 |
| 5 | 41.77 | -4.2309 |
| 6 | 41.68 | -4.1218 |
| 7 | 41.61 | -3.6948 |
| 8 | 41.12 | -3.1757 |
| 9 | 66.02 | -6.5758 |
| 10 | 65.99 | -6.6145 |
| 11 | 180.91 | -19.1902 |
| 12 | 187.45 | -25.1486 |
| 13 | 187.64 | -27.3582 |
| 14 | 189.59 | -28.3149 |
| 15 | 32.98 | -0.5192 |
| 16 | 55.81 | -1.0933 |
| 17 | 74.97 | -1.5313 |
| 18 | 112.98 | -4.8156 |
| 19 | 110.99 | -3.9102 |
| 20 | 26.12 | -0.4800 |
| 21 | 47.48 | -0.9244 |
| 22 | 65.62 | -1.9836 |
| 23 | 81.36 | -3.4426 |
| 24 | 81.65 | -3.1470 |
| 25 | 96.11 | -4.5918 |
| 26 | 109.96 | -5.7429 |
| 27 | 29.86 | 1.3605 |
| MD | -6.15 | |
| MAD | 6.25 | |
| RMSD | 10.25 | |