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.
TPSS | TPSS-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.88 | -0.6423 | 1.30 | -0.2214 |
2 | 3.04 | 1.4272 | 3.00 | 1.3863 |
3 | 3.21 | 1.2576 | 3.49 | 1.5418 |
4 | 2.32 | 0.5203 | 2.69 | 0.8948 |
5 | 1.92 | -0.1798 | 2.16 | 0.0603 |
6 | 3.22 | 1.2879 | 3.28 | 1.3473 |
7 | 1.65 | -0.5224 | 2.01 | -0.1706 |
8 | 1.89 | -0.4667 | 2.12 | -0.2363 |
9 | 3.29 | 0.7240 | 3.48 | 0.9152 |
10 | 3.92 | 1.2507 | 4.07 | 1.3938 |
MD | 0.47 | 0.69 | ||
MAD | 0.83 | 0.82 | ||
RMSD | 0.93 | 0.99 |