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.
revPBE0 | revPBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.82 | -0.6978 | 1.57 | 0.0431 |
2 | 2.10 | 0.4903 | 2.01 | 0.3978 |
3 | 2.53 | 0.5806 | 2.94 | 0.9966 |
4 | 1.47 | -0.3281 | 2.05 | 0.2510 |
5 | 1.87 | -0.2301 | 2.24 | 0.1410 |
6 | 2.45 | 0.5165 | 2.35 | 0.4203 |
7 | 1.37 | -0.8102 | 1.94 | -0.2321 |
8 | 1.62 | -0.7387 | 2.01 | -0.3516 |
9 | 2.56 | 0.0022 | 2.82 | 0.2552 |
10 | 3.02 | 0.3491 | 3.06 | 0.3892 |
MD | -0.09 | 0.23 | ||
MAD | 0.47 | 0.35 | ||
RMSD | 0.53 | 0.43 |