All results were obtained with the aug-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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 30.40 | 1.2021 | 30.40 | 1.2021 |
| 2 | 27.29 | -6.4057 | 27.29 | -6.4057 |
| 3 | 70.72 | -7.6803 | 70.72 | -7.6803 |
| 4 | 32.61 | 0.5090 | 32.61 | 0.5090 |
| 5 | 18.51 | 1.2130 | 18.51 | 1.2130 |
| 6 | 47.04 | -0.9591 | 47.04 | -0.9591 |
| 7 | 81.53 | -1.9670 | 81.53 | -1.9670 |
| 8 | 29.35 | 1.4545 | 29.35 | 1.4546 |
| 9 | 7.79 | -5.6141 | 7.77 | -5.6329 |
| 10 | -5.65 | -6.8464 | -5.67 | -6.8662 |
| 11 | 1.03 | -7.2688 | 1.03 | -7.2688 |
| 12 | 8.99 | -7.8146 | 8.98 | -7.8151 |
| 13 | 33.02 | -8.6817 | 33.02 | -8.6817 |
| 14 | 30.36 | 1.0592 | 30.36 | 1.0594 |
| 15 | 27.46 | 2.3626 | 27.47 | 2.3702 |
| 16 | 27.58 | -3.8209 | 27.54 | -3.8609 |
| 17 | 21.32 | -2.1780 | 21.32 | -2.1780 |
| 18 | 25.38 | -3.4212 | 25.38 | -3.4187 |
| 19 | 50.44 | -3.7606 | 50.44 | -3.7606 |
| 20 | 5.37 | -4.1316 | 5.37 | -4.1309 |
| 21 | -0.11 | 0.0944 | -0.11 | 0.0949 |
| 22 | 88.82 | -0.6787 | 88.82 | -0.6787 |
| 23 | 28.10 | 3.1978 | 28.10 | 3.1984 |
| 24 | 35.75 | -2.2467 | 35.76 | -2.2435 |
| 25 | 59.47 | 4.7701 | 59.59 | 4.8863 |
| MD | -2.30 | -2.30 | ||
| MAD | 3.57 | 3.58 | ||
| RMSD | 4.41 | 4.41 | ||