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.
SVWN | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 1.87 | 0.5764 |
2 | 4.14 | 1.7209 |
3 | 2.29 | 0.8931 |
4 | 1.44 | 0.5921 |
5 | 1.85 | 0.6899 |
6 | 2.67 | 1.2489 |
7 | 1.32 | 0.6282 |
8 | 1.80 | 0.4798 |
9 | 1.13 | 0.4450 |
10 | 1.05 | 0.6106 |
11 | 1.27 | 0.4705 |
12 | 1.53 | 0.4904 |
13 | 2.15 | 0.8566 |
14 | 1.27 | 0.5701 |
15 | 2.28 | 0.9757 |
16 | 3.25 | 1.5543 |
17 | 2.18 | 1.0364 |
18 | 4.27 | 2.0654 |
19 | 4.13 | 2.0644 |
20 | 3.65 | 2.0114 |
21 | 4.94 | 2.1351 |
22 | 1.20 | 0.6165 |
23 | 1.44 | 0.7631 |
24 | 0.86 | 0.3565 |
25 | 2.21 | 0.9688 |
26 | 2.09 | 0.8492 |
27 | 1.79 | 0.9518 |
28 | 5.94 | 2.6477 |
MD | 1.05 | |
MAD | 1.05 | |
RMSD | 1.22 |