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.
PBE0 | PBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | -1.75 | -0.7869 | -0.56 | 0.4032 |
2 | -4.42 | -2.3872 | -4.71 | -2.6780 |
3 | 4.94 | 7.4943 | 5.59 | 8.1426 |
4 | -3.58 | 0.3044 | -3.22 | 0.6649 |
5 | -13.72 | -6.7103 | -13.78 | -6.7692 |
6 | -11.33 | -1.3660 | -11.30 | -1.3373 |
7 | -27.32 | -7.1873 | -28.25 | -8.1241 |
8 | -34.26 | -8.8852 | -34.64 | -9.2677 |
9 | -27.62 | -1.2018 | -27.62 | -1.1966 |
10 | -29.32 | -2.4691 | -29.63 | -2.7849 |
11 | -13.03 | 13.3034 | -12.44 | 13.8933 |
12 | -32.81 | -3.5810 | -33.06 | -3.8335 |
13 | -41.33 | -8.6003 | -42.32 | -9.5860 |
14 | -46.22 | -12.3103 | -46.57 | -12.6591 |
15 | -51.31 | -12.4352 | -51.33 | -12.4614 |
16 | -46.84 | 0.2379 | -47.39 | -0.3057 |
17 | -55.01 | -6.5936 | -55.20 | -6.7820 |
18 | -67.73 | -7.2614 | -67.66 | -7.1854 |
19 | -75.68 | -10.8988 | -75.73 | -10.9542 |
20 | -65.88 | 2.8374 | -65.82 | 2.9030 |
21 | -71.82 | 8.9223 | -71.74 | 8.9982 |
22 | -119.40 | -10.3395 | -120.03 | -10.9731 |
23 | -134.22 | 0.0662 | -134.22 | 0.0676 |
24 | -172.51 | -20.9394 | -174.11 | -22.5427 |
25 | -208.13 | 4.5734 | -208.11 | 4.5905 |
MD | -3.45 | -3.59 | ||
MAD | 6.47 | 6.76 | ||
RMSD | 8.21 | 8.61 |