All results were obtained with the aug-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.
PBE0 | PBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 32.60 | 3.3961 | 32.60 | 3.3961 |
2 | 31.80 | -1.9023 | 31.80 | -1.9023 |
3 | 74.50 | -3.9041 | 74.50 | -3.9041 |
4 | 33.64 | 1.5357 | 33.64 | 1.5357 |
5 | 19.27 | 1.9739 | 19.27 | 1.9739 |
6 | 48.19 | 0.1879 | 48.19 | 0.1879 |
7 | 82.50 | -0.9971 | 82.50 | -0.9971 |
8 | 31.72 | 3.8248 | 31.72 | 3.8248 |
9 | 11.28 | -2.1180 | 11.27 | -2.1319 |
10 | -2.81 | -4.0137 | -2.83 | -4.0284 |
11 | 5.60 | -2.7001 | 5.60 | -2.7001 |
12 | 12.50 | -4.3003 | 12.50 | -4.3007 |
13 | 36.79 | -4.9093 | 36.79 | -4.9093 |
14 | 31.31 | 2.0137 | 31.31 | 2.0138 |
15 | 28.31 | 3.2122 | 28.32 | 3.2179 |
16 | 28.97 | -2.4278 | 28.94 | -2.4572 |
17 | 22.60 | -0.8950 | 22.61 | -0.8950 |
18 | 26.62 | -2.1752 | 26.63 | -2.1733 |
19 | 51.57 | -2.6292 | 51.57 | -2.6292 |
20 | 5.33 | -4.1724 | 5.33 | -4.1718 |
21 | 0.02 | 0.2173 | 0.02 | 0.2177 |
22 | 89.71 | 0.2146 | 89.71 | 0.2146 |
23 | 28.46 | 3.5612 | 28.46 | 3.5617 |
24 | 35.70 | -2.2966 | 35.71 | -2.2942 |
25 | 58.41 | 3.7077 | 58.49 | 3.7944 |
MD | -0.62 | -0.62 | ||
MAD | 2.53 | 2.54 | ||
RMSD | 2.86 | 2.87 |