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.
LC-ωPBE | LC-ωPBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 42.88 | 7.5445 | 42.88 | 7.5367 |
2 | 32.57 | 1.6505 | 32.14 | 1.2223 |
3 | 30.27 | 1.9713 | 30.43 | 2.1339 |
4 | 40.80 | 1.2409 | 40.66 | 1.1042 |
5 | 26.37 | -1.8138 | 26.52 | -1.6589 |
6 | 41.87 | 6.2284 | 40.80 | 5.1581 |
7 | 26.39 | 4.2460 | 22.90 | 0.7553 |
8 | 22.70 | 4.4403 | 18.97 | 0.7088 |
9 | 23.74 | 13.9396 | 18.20 | 8.4004 |
10 | 41.80 | 18.2482 | 41.65 | 18.1037 |
11 | 32.52 | 6.2166 | 30.83 | 4.5292 |
12 | 24.81 | 6.7137 | 23.02 | 4.9249 |
13 | 19.21 | 7.0136 | 17.01 | 4.8113 |
14 | 18.97 | 7.8730 | 16.94 | 5.8415 |
15 | 11.11 | 5.8104 | 9.00 | 3.6950 |
16 | 9.52 | 5.5176 | 7.15 | 3.1515 |
17 | 15.31 | 3.8061 | 12.73 | 1.2304 |
18 | 7.99 | 3.9939 | 5.18 | 1.1792 |
19 | 2.69 | 4.0920 | -0.21 | 1.1916 |
20 | 22.78 | 7.7974 | 19.08 | 4.0950 |
21 | 21.37 | 7.8422 | 17.77 | 4.2370 |
22 | 26.22 | 6.4092 | 23.05 | 3.2455 |
23 | 31.63 | 6.2767 | 28.24 | 2.8833 |
24 | 26.40 | 8.3036 | 22.92 | 4.8227 |
25 | 26.54 | 8.3493 | 22.73 | 4.5390 |
26 | 35.95 | 7.8769 | 32.29 | 4.2182 |
MD | 6.21 | 3.93 | ||
MAD | 6.35 | 4.05 | ||
RMSD | 7.29 | 5.33 |