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.
| MP2 | ||
|---|---|---|
| # | Result | Res. - Ref. |
| 1 | 5.04 | 0.0322 |
| 2 | 15.99 | 0.1928 |
| 3 | 28.02 | 0.6192 |
| 4 | 36.79 | 0.8880 |
| 5 | 46.63 | 0.6288 |
| 6 | 46.54 | 0.7442 |
| 7 | 46.26 | 0.9589 |
| 8 | 45.44 | 1.1431 |
| 9 | 73.75 | 1.1471 |
| 10 | 73.72 | 1.1150 |
| 11 | 201.68 | 1.5756 |
| 12 | 209.75 | -2.8487 |
| 13 | 209.84 | -5.1644 |
| 14 | 211.81 | -6.0875 |
| 15 | 34.30 | 0.8045 |
| 16 | 57.86 | 0.9597 |
| 17 | 77.58 | 1.0789 |
| 18 | 118.93 | 1.1320 |
| 19 | 116.25 | 1.3493 |
| 20 | 27.67 | 1.0734 |
| 21 | 49.72 | 1.3201 |
| 22 | 68.58 | 0.9837 |
| 23 | 85.19 | 0.3851 |
| 24 | 86.24 | 1.4359 |
| 25 | 101.68 | 0.9821 |
| 26 | 116.79 | 1.0946 |
| 27 | 26.74 | -1.7591 |
| MD | 0.21 | |
| MAD | 1.39 | |
| RMSD | 1.91 | |