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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 37.09 | 1.7516 | 37.05 | 1.7145 |
| 2 | 30.10 | -0.8228 | 29.54 | -1.3846 |
| 3 | 26.93 | -1.3721 | 27.00 | -1.3001 |
| 4 | 38.65 | -0.9061 | 38.46 | -1.1033 |
| 5 | 26.04 | -2.1403 | 26.20 | -1.9796 |
| 6 | 34.83 | -0.8099 | 33.62 | -2.0219 |
| 7 | 22.69 | 0.5474 | 18.87 | -3.2695 |
| 8 | 19.28 | 1.0174 | 15.20 | -3.0563 |
| 9 | 18.47 | 8.6678 | 12.44 | 2.6413 |
| 10 | 28.39 | 4.8358 | 28.25 | 4.7020 |
| 11 | 28.07 | 1.7741 | 26.26 | -0.0391 |
| 12 | 20.88 | 2.7826 | 18.92 | 0.8176 |
| 13 | 16.04 | 3.8377 | 13.63 | 1.4344 |
| 14 | 14.23 | 3.1348 | 12.02 | 0.9243 |
| 15 | 8.41 | 3.1093 | 6.08 | 0.7757 |
| 16 | 7.37 | 3.3740 | 4.77 | 0.7693 |
| 17 | 13.58 | 2.0772 | 10.77 | -0.7282 |
| 18 | 6.77 | 2.7687 | 3.69 | -0.3122 |
| 19 | 1.70 | 3.1033 | -1.51 | -0.1069 |
| 20 | 19.34 | 4.3521 | 15.29 | 0.3063 |
| 21 | 17.50 | 3.9654 | 13.58 | 0.0506 |
| 22 | 24.47 | 4.6582 | 20.98 | 1.1725 |
| 23 | 30.39 | 5.0398 | 26.66 | 1.3100 |
| 24 | 23.51 | 5.4043 | 19.74 | 1.6355 |
| 25 | 23.50 | 5.3072 | 19.37 | 1.1791 |
| 26 | 34.21 | 6.1344 | 30.22 | 2.1428 |
| MD | 2.75 | 0.24 | ||
| MAD | 3.22 | 1.42 | ||
| RMSD | 3.75 | 1.78 | ||