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.
PBE | PBE-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.82 | 0.2179 | 0.64 | 0.0458 |
2 | 0.84 | 0.2310 | 0.65 | 0.0390 |
3 | 1.67 | 0.7075 | 1.16 | 0.2026 |
4 | 3.32 | 0.5027 | 2.85 | 0.0380 |
5 | 0.84 | 0.2420 | 0.63 | 0.0301 |
6 | 0.86 | 0.2576 | 0.65 | 0.0431 |
7 | 1.72 | 0.7859 | 1.14 | 0.2048 |
8 | 1.73 | 0.5528 | 1.29 | 0.1150 |
9 | 1.72 | 0.4206 | 1.34 | 0.0335 |
10 | 2.52 | 1.2737 | 1.63 | 0.3762 |
11 | 3.22 | 0.5861 | 2.66 | 0.0287 |
12 | 3.29 | 0.5472 | 2.77 | 0.0257 |
13 | 4.04 | 0.7596 | 3.34 | 0.0620 |
14 | 4.12 | 1.0419 | 3.16 | 0.0747 |
15 | 5.88 | 0.9542 | 4.92 | -0.0026 |
MD | 0.61 | 0.09 | ||
MAD | 0.61 | 0.09 | ||
RMSD | 0.68 | 0.13 |