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 | -29.39 | 35.6901 |
2 | -18.58 | 8.0563 |
3 | -83.79 | 20.1182 |
4 | -48.04 | 4.6996 |
5 | -35.54 | -2.8896 |
6 | -23.55 | 3.1787 |
7 | -21.49 | -1.3832 |
8 | -46.43 | -10.1890 |
9 | -11.61 | -15.5770 |
10 | -33.85 | -14.3420 |
11 | -44.79 | -4.7617 |
12 | -38.63 | -12.5146 |
13 | -14.10 | 0.9512 |
14 | 7.18 | 10.1808 |
15 | -29.05 | -12.9502 |
16 | -10.03 | -6.8323 |
17 | -19.02 | -6.1179 |
18 | -12.71 | -3.2108 |
19 | -2.85 | 3.3485 |
20 | -25.40 | -8.9037 |
21 | -48.62 | -17.0153 |
22 | -0.65 | -6.2488 |
23 | -17.12 | 2.9801 |
24 | 10.68 | 13.0811 |
25 | -6.36 | 7.4398 |
26 | -3.50 | -2.9003 |
27 | -10.78 | 3.6166 |
28 | -4.40 | 6.4024 |
29 | -12.69 | -5.6928 |
30 | -6.31 | -3.0070 |
MD | -0.49 | |
MAD | 8.48 | |
RMSD | 11.02 |