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 | -49.87 | -6.0742 |
2 | -62.32 | -3.0205 |
3 | -34.74 | -4.7382 |
4 | -36.39 | -3.2873 |
5 | -43.20 | -6.7025 |
6 | -53.13 | -4.9278 |
7 | -15.77 | -1.3736 |
8 | -17.30 | -1.0986 |
9 | -18.76 | -1.5605 |
10 | -20.48 | -1.2770 |
11 | -36.93 | -5.3345 |
12 | -37.15 | -5.0482 |
13 | -39.64 | -5.5436 |
14 | -39.68 | -5.2758 |
MD | -3.95 | |
MAD | 3.95 | |
RMSD | 4.38 |