All results were obtained with the aug-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.
SVWN | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 8.03 | 3.0210 |
2 | 26.08 | 10.2759 |
3 | 45.52 | 18.1191 |
4 | 59.64 | 23.7368 |
5 | 75.41 | 29.4103 |
6 | 75.37 | 29.5695 |
7 | 75.03 | 29.7287 |
8 | 73.18 | 28.8816 |
9 | 119.08 | 46.4795 |
10 | 119.08 | 46.4819 |
11 | 325.79 | 125.6858 |
12 | 334.57 | 121.9698 |
13 | 335.54 | 120.5408 |
14 | 338.65 | 120.7493 |
15 | 43.95 | 10.4529 |
16 | 72.38 | 15.4759 |
17 | 95.55 | 19.0541 |
18 | 155.79 | 37.9892 |
19 | 149.83 | 34.9280 |
20 | 37.05 | 10.4507 |
21 | 63.95 | 15.5529 |
22 | 87.10 | 19.5000 |
23 | 107.44 | 22.6441 |
24 | 112.87 | 28.0664 |
25 | 133.65 | 32.9488 |
26 | 155.77 | 40.0743 |
27 | 8.16 | -20.3372 |
MD | 37.83 | |
MAD | 39.34 | |
RMSD | 53.43 |