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 | -52.92 | 12.1602 |
| 2 | -24.39 | 2.2470 |
| 3 | -102.96 | 0.9539 |
| 4 | -53.81 | -1.0684 |
| 5 | -31.91 | 0.7384 |
| 6 | -25.15 | 1.5809 |
| 7 | -21.45 | -1.3376 |
| 8 | -37.93 | -1.6921 |
| 9 | 19.17 | 15.1974 |
| 10 | -17.08 | 2.4270 |
| 11 | -37.30 | 2.7343 |
| 12 | -28.09 | -1.9743 |
| 13 | -17.54 | -2.4926 |
| 14 | 2.86 | 5.8575 |
| 15 | -24.78 | -8.6811 |
| 16 | -6.89 | -3.6911 |
| 17 | -17.89 | -4.9900 |
| 18 | -12.10 | -2.5971 |
| 19 | -4.03 | 2.1663 |
| 20 | -21.02 | -4.5201 |
| 21 | -41.43 | -9.8250 |
| 22 | 4.36 | -1.2397 |
| 23 | -18.82 | 1.2767 |
| 24 | 2.53 | 4.9309 |
| 25 | -9.45 | 4.3478 |
| 26 | 0.33 | 0.9266 |
| 27 | -12.50 | 1.9012 |
| 28 | -9.37 | 1.4314 |
| 29 | -8.92 | -1.9231 |
| 30 | -5.79 | -2.4929 |
| MD | 0.41 | |
| MAD | 3.65 | |
| RMSD | 5.02 | |