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 | -59.78 | 5.3029 | -59.67 | 5.4093 |
2 | -24.69 | 1.9501 | -24.36 | 2.2843 |
3 | -100.74 | 3.1666 | -100.74 | 3.1688 |
4 | -52.41 | 0.3287 | -52.74 | -0.0022 |
5 | -34.68 | -2.0324 | -34.60 | -1.9549 |
6 | -27.45 | -0.7211 | -27.44 | -0.7085 |
7 | -23.34 | -3.2334 | -23.46 | -3.3476 |
8 | -41.88 | -5.6420 | -41.61 | -5.3720 |
9 | -0.61 | -4.5804 | -0.63 | -4.5996 |
10 | -23.43 | -3.9226 | -23.52 | -4.0103 |
11 | -45.48 | -5.4504 | -45.67 | -5.6366 |
12 | -31.63 | -5.5131 | -32.82 | -6.7004 |
13 | -13.34 | 1.7063 | -13.36 | 1.6924 |
14 | -0.84 | 2.1611 | -0.84 | 2.1622 |
15 | -17.54 | -1.4373 | -17.54 | -1.4407 |
16 | -4.44 | -1.2382 | -4.46 | -1.2565 |
17 | -13.10 | -0.1991 | -13.08 | -0.1842 |
18 | -9.58 | -0.0778 | -9.57 | -0.0691 |
19 | -5.28 | 0.9229 | -5.29 | 0.9057 |
20 | -17.27 | -0.7684 | -17.03 | -0.5264 |
21 | -34.17 | -2.5689 | -34.17 | -2.5691 |
22 | 2.34 | -3.2647 | 2.35 | -3.2466 |
23 | -20.65 | -0.5504 | -20.57 | -0.4745 |
24 | 2.10 | 4.5029 | 2.10 | 4.5031 |
25 | -12.36 | 1.4440 | -12.33 | 1.4672 |
26 | -2.94 | -2.3418 | -2.94 | -2.3409 |
27 | -10.93 | 3.4724 | -10.94 | 3.4594 |
28 | -6.76 | 4.0417 | -7.00 | 3.8016 |
29 | -7.69 | -0.6906 | -7.46 | -0.4572 |
30 | -3.52 | -0.2213 | -3.52 | -0.2150 |
MD | -0.52 | -0.54 | ||
MAD | 2.45 | 2.47 | ||
RMSD | 3.01 | 3.09 |