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 | 313.77 | -1.1292 |
| 2 | 123.70 | 0.3968 |
| 3 | 204.02 | -10.8828 |
| 4 | 191.65 | 1.2537 |
| 5 | 260.69 | 1.0937 |
| 6 | 337.68 | 2.3796 |
| 7 | 311.45 | -2.3533 |
| 8 | 402.65 | 0.9505 |
| 9 | 116.54 | -1.9614 |
| 10 | 171.26 | -5.0407 |
| 11 | 134.48 | -3.5158 |
| 12 | 186.68 | -1.3190 |
| 13 | 243.29 | 1.3882 |
| 14 | 234.57 | -4.4341 |
| 15 | 298.46 | -0.6409 |
| 16 | 298.57 | 2.2336 |
| 17 | 238.58 | 2.8926 |
| 18 | 303.00 | 2.0785 |
| 19 | 297.45 | 4.8023 |
| 20 | 377.46 | 6.1452 |
| 21 | 253.95 | -1.4352 |
| 22 | 234.90 | 0.7887 |
| 23 | 226.65 | 0.2869 |
| 24 | 225.23 | -2.5893 |
| 25 | 238.90 | -0.4045 |
| 26 | 297.07 | 2.6122 |
| 27 | 267.47 | 2.8808 |
| 28 | 245.47 | 1.7652 |
| 29 | 331.33 | 8.3412 |
| 30 | 355.58 | -3.7840 |
| 31 | 271.35 | -6.3774 |
| 32 | 250.22 | 7.3671 |
| 33 | 214.67 | -1.0682 |
| 34 | 266.45 | 1.3620 |
| 35 | 295.05 | 3.3494 |
| 36 | 283.70 | 22.5448 |
| MD | 0.83 | |
| MAD | 3.44 | |
| RMSD | 5.29 | |