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 | 53.70 | -3.7432 |
2 | 35.93 | 0.5930 |
3 | 40.66 | 3.4127 |
4 | 37.74 | 2.4619 |
5 | 12.56 | -10.0109 |
6 | -16.99 | -15.9835 |
7 | 1.40 | 0.3240 |
8 | 1.50 | -8.0009 |
9 | 12.15 | 1.6455 |
10 | 68.77 | -0.7930 |
11 | 91.14 | -3.2240 |
MD | -3.03 | |
MAD | 4.56 | |
RMSD | 6.51 |