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 | 317.68 | 2.7767 | 317.68 | 2.7767 |
2 | 128.65 | 5.3462 | 128.65 | 5.3462 |
3 | 208.10 | -6.8037 | 208.10 | -6.8037 |
4 | 202.13 | 11.7348 | 202.13 | 11.7348 |
5 | 269.22 | 9.6154 | 269.22 | 9.6154 |
6 | 342.97 | 7.6663 | 342.97 | 7.6663 |
7 | 325.51 | 11.7064 | 325.51 | 11.7064 |
8 | 409.27 | 7.5720 | 409.27 | 7.5720 |
9 | 120.10 | 1.6006 | 120.10 | 1.6006 |
10 | 172.22 | -4.0751 | 172.22 | -4.0751 |
11 | 142.86 | 4.8602 | 142.86 | 4.8602 |
12 | 191.50 | 3.5039 | 191.50 | 3.5039 |
13 | 244.51 | 2.6107 | 244.51 | 2.6107 |
14 | 242.44 | 3.4355 | 242.44 | 3.4355 |
15 | 301.03 | 1.9311 | 301.03 | 1.9311 |
16 | 292.85 | -3.4885 | 292.81 | -3.5321 |
17 | 234.57 | -1.1240 | 234.55 | -1.1411 |
18 | 306.57 | 5.6560 | 306.57 | 5.6559 |
19 | 292.08 | -0.5637 | 292.08 | -0.5667 |
20 | 372.65 | 1.3346 | 372.65 | 1.3343 |
21 | 254.63 | -0.7553 | 254.72 | -0.6694 |
22 | 239.12 | 5.0105 | 239.12 | 5.0105 |
23 | 232.92 | 6.5555 | 232.92 | 6.5543 |
24 | 224.26 | -3.5670 | 224.15 | -3.6700 |
25 | 240.72 | 1.4225 | 240.72 | 1.4224 |
26 | 293.93 | -0.5256 | 293.93 | -0.5260 |
27 | 259.73 | -4.8555 | 259.71 | -4.8792 |
28 | 238.55 | -5.1628 | 238.52 | -5.1857 |
29 | 325.42 | 2.4382 | 325.42 | 2.4382 |
30 | 369.69 | 10.3209 | 369.69 | 10.3209 |
31 | 285.40 | 7.6680 | 285.40 | 7.6683 |
32 | 238.79 | -4.0647 | 238.79 | -4.0647 |
33 | 223.91 | 8.1750 | 223.91 | 8.1764 |
34 | 265.60 | 0.5187 | 265.61 | 0.5230 |
35 | 290.04 | -1.6627 | 290.04 | -1.6611 |
36 | 261.61 | 0.4553 | 261.61 | 0.4557 |
MD | 2.42 | 2.42 | ||
MAD | 4.46 | 4.46 | ||
RMSD | 5.48 | 5.49 |