All results were obtained with the def2-QZVP basis set.
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.
SPW92 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | -61.58 | -17.7753 |
2 | -80.39 | -21.0915 |
3 | -42.06 | -12.0631 |
4 | -48.33 | -15.2328 |
5 | -50.93 | -14.4303 |
6 | -65.92 | -17.7241 |
7 | -20.84 | -6.4350 |
8 | -22.69 | -6.4923 |
9 | -23.49 | -6.2857 |
10 | -25.78 | -6.5843 |
11 | -41.39 | -9.7862 |
12 | -42.18 | -10.0798 |
13 | -43.84 | -9.7448 |
14 | -44.60 | -10.2042 |
MD | -11.71 | |
MAD | 11.71 | |
RMSD | 12.60 |