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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 34.27 | -1.0733 | 34.22 | -1.1217 |
| 2 | 28.37 | -2.5469 | 27.77 | -3.1535 |
| 3 | 25.31 | -2.9943 | 25.33 | -2.9665 |
| 4 | 36.34 | -3.2205 | 36.12 | -3.4375 |
| 5 | 25.39 | -2.7884 | 25.56 | -2.6198 |
| 6 | 31.51 | -4.1311 | 30.25 | -5.3943 |
| 7 | 20.76 | -1.3846 | 16.84 | -5.2973 |
| 8 | 17.81 | -0.4478 | 13.64 | -4.6237 |
| 9 | 16.88 | 7.0817 | 10.71 | 0.9114 |
| 10 | 23.76 | 0.2080 | 23.63 | 0.0795 |
| 11 | 24.84 | -1.4557 | 22.99 | -3.3121 |
| 12 | 18.26 | 0.1584 | 16.23 | -1.8667 |
| 13 | 14.05 | 1.8452 | 11.58 | -0.6237 |
| 14 | 11.22 | 0.1214 | 8.95 | -2.1530 |
| 15 | 6.80 | 1.4977 | 4.39 | -0.9072 |
| 16 | 6.03 | 2.0288 | 3.35 | -0.6492 |
| 17 | 12.12 | 0.6163 | 9.23 | -2.2670 |
| 18 | 5.79 | 1.7924 | 2.62 | -1.3764 |
| 19 | 1.13 | 2.5254 | -2.18 | -0.7826 |
| 20 | 17.80 | 2.8209 | 13.66 | -1.3283 |
| 21 | 15.81 | 2.2795 | 11.79 | -1.7391 |
| 22 | 23.47 | 3.6574 | 19.88 | 0.0683 |
| 23 | 29.34 | 3.9837 | 25.50 | 0.1410 |
| 24 | 22.03 | 3.9296 | 18.17 | 0.0701 |
| 25 | 21.99 | 3.7995 | 17.76 | -0.4288 |
| 26 | 32.83 | 4.7556 | 28.73 | 0.6575 |
| MD | 0.89 | -1.70 | ||
| MAD | 2.43 | 1.85 | ||
| RMSD | 2.91 | 2.42 | ||