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 | 42.16 | 1.5669 | 48.73 | 8.1363 |
2 | 13.24 | 1.5625 | 12.96 | 1.2772 |
3 | 44.12 | 9.1788 | 45.14 | 10.1953 |
4 | 35.62 | 9.7322 | 35.64 | 9.7518 |
5 | 19.80 | 1.0139 | 23.18 | 4.3897 |
6 | 6.23 | -12.0736 | -0.29 | -18.5861 |
7 | 19.22 | -3.0882 | 21.08 | -1.2275 |
8 | 6.04 | -1.8749 | 6.50 | -1.4143 |
9 | 46.54 | 8.4149 | 47.18 | 9.0501 |
10 | -0.59 | -1.5543 | -0.48 | -1.4437 |
11 | 30.53 | -4.5542 | 30.92 | -4.1638 |
12 | 4.12 | -1.0778 | 4.73 | -0.4705 |
13 | -1.23 | -5.1012 | -0.24 | -4.1104 |
14 | 22.58 | -0.0128 | 22.07 | -0.5197 |
15 | 22.02 | 10.9457 | 22.80 | 11.7320 |
16 | 20.49 | -5.5862 | 22.49 | -3.5879 |
17 | 11.66 | -5.3649 | 11.15 | -5.8690 |
18 | 5.44 | 0.9183 | 4.67 | 0.1528 |
19 | 16.55 | 3.1658 | 18.10 | 4.7228 |
20 | -3.02 | -3.5013 | 1.29 | 0.8055 |
21 | 27.43 | -0.1815 | 28.58 | 0.9730 |
22 | 13.86 | -2.1867 | 15.16 | -0.8885 |
MD | 0.02 | 0.86 | ||
MAD | 4.21 | 4.70 | ||
RMSD | 5.53 | 6.62 |