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 | -3.90 | -2.9397 |
| 2 | -0.35 | 1.6754 |
| 3 | -1.01 | 1.5402 |
| 4 | -4.55 | -0.6732 |
| 5 | -9.67 | -2.6639 |
| 6 | -8.96 | 0.9960 |
| 7 | -17.95 | 2.1767 |
| 8 | -23.32 | 2.0487 |
| 9 | -29.58 | -3.1593 |
| 10 | -25.25 | 1.5973 |
| 11 | -28.66 | -2.3257 |
| 12 | -30.50 | -1.2660 |
| 13 | -34.53 | -1.8018 |
| 14 | -35.25 | -1.3428 |
| 15 | -40.95 | -2.0799 |
| 16 | -52.39 | -5.3141 |
| 17 | -47.33 | 1.0899 |
| 18 | -58.56 | 1.9080 |
| 19 | -67.97 | -3.1914 |
| 20 | -73.15 | -4.4320 |
| 21 | -77.32 | 3.4248 |
| 22 | -118.26 | -9.1983 |
| 23 | -144.37 | -10.0807 |
| 24 | -159.00 | -7.4284 |
| 25 | -228.19 | -15.4935 |
| MD | -2.28 | |
| MAD | 3.59 | |
| RMSD | 4.97 | |