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. J. Chem. Theory Comput. 2011, 7, 291-309.
XYG3 | ||
---|---|---|
# | Result | Res. - Ref. |
1 | 3.04 | 1.4236 |
2 | 25.34 | 3.4629 |
3 | 7.44 | 0.2356 |
4 | 1.13 | 0.1391 |
5 | 1.07 | 0.1432 |
6 | 2.61 | -0.0076 |
7 | 12.25 | 1.0969 |
8 | 22.28 | -0.6221 |
9 | 6.99 | 0.0543 |
10 | 3.38 | -0.1961 |
11 | 0.02 | -1.8945 |
12 | 50.27 | 3.3182 |
13 | 39.27 | 3.2307 |
14 | 25.48 | 1.2754 |
15 | 8.07 | 0.8149 |
16 | 10.85 | 0.0387 |
17 | 28.53 | 1.5484 |
18 | 12.12 | 0.9612 |
19 | 4.64 | 0.0432 |
20 | 18.61 | -1.6169 |
21 | 1.21 | 0.2659 |
22 | 3.44 | 0.2110 |
23 | 5.42 | 0.1646 |
24 | 11.92 | -0.6008 |
25 | 27.71 | 1.2198 |
26 | 16.74 | -1.4155 |
27 | 66.59 | 2.4209 |
28 | 33.10 | 1.8838 |
29 | 12.33 | 0.4270 |
30 | 9.74 | 0.2449 |
31 | 14.99 | 0.9436 |
32 | 6.17 | -0.9337 |
33 | 8.69 | 3.0651 |
34 | 6.83 | -0.4338 |
MD | 0.62 | |
MAD | 1.07 | |
RMSD | 1.48 |