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 | -34.80 | -2.9616 | -35.42 | -3.5758 |
2 | 1.50 | 1.5574 | 1.88 | 1.9373 |
3 | 38.61 | 1.3446 | 38.81 | 1.5421 |
4 | -18.35 | 0.5863 | -19.88 | -0.9404 |
5 | -43.38 | 4.8925 | -44.49 | 3.7820 |
6 | -41.00 | 4.0616 | -45.17 | -0.1120 |
7 | -30.68 | -6.2790 | -31.33 | -6.9253 |
8 | 38.09 | -2.3099 | 37.62 | -2.7751 |
9 | -15.57 | -0.9714 | -17.67 | -3.0678 |
10 | 21.12 | 2.3245 | 19.87 | 1.0703 |
11 | -25.40 | 5.3967 | -29.44 | 1.3614 |
12 | 17.71 | 0.1130 | 17.20 | -0.3966 |
MD | 0.65 | -0.67 | ||
MAD | 2.73 | 2.29 | ||
RMSD | 3.34 | 2.92 |