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 | -56.72 | 8.3566 | -56.62 | 8.4621 |
| 2 | -25.89 | 0.7505 | -25.56 | 1.0828 |
| 3 | -98.18 | 5.7262 | -98.18 | 5.7283 |
| 4 | -48.82 | 3.9189 | -49.15 | 3.5899 |
| 5 | -37.82 | -5.1674 | -37.74 | -5.0922 |
| 6 | -27.61 | -0.8840 | -27.64 | -0.9079 |
| 7 | -20.47 | -0.3592 | -20.60 | -0.4911 |
| 8 | -39.82 | -3.5798 | -39.55 | -3.3138 |
| 9 | -5.27 | -9.2366 | -5.29 | -9.2558 |
| 10 | -28.16 | -8.6485 | -28.25 | -8.7357 |
| 11 | -45.36 | -5.3328 | -45.58 | -5.5462 |
| 12 | -25.64 | 0.4785 | -26.98 | -0.8625 |
| 13 | -14.76 | 0.2941 | -14.77 | 0.2800 |
| 14 | -6.18 | -3.1765 | -6.18 | -3.1754 |
| 15 | -8.37 | 7.7334 | -8.37 | 7.7300 |
| 16 | 1.73 | 4.9302 | 1.71 | 4.9118 |
| 17 | -10.10 | 2.8032 | -10.08 | 2.8182 |
| 18 | -9.22 | 0.2774 | -9.21 | 0.2860 |
| 19 | -4.45 | 1.7537 | -4.46 | 1.7364 |
| 20 | -14.53 | 1.9662 | -14.28 | 2.2212 |
| 21 | -24.59 | 7.0113 | -24.59 | 7.0111 |
| 22 | 5.53 | -0.0686 | 5.55 | -0.0504 |
| 23 | -24.88 | -4.7758 | -24.80 | -4.6994 |
| 24 | -7.26 | -4.8616 | -7.26 | -4.8614 |
| 25 | -17.25 | -3.4484 | -17.23 | -3.4251 |
| 26 | 1.09 | 1.6851 | 1.09 | 1.6860 |
| 27 | -13.71 | 0.6861 | -13.73 | 0.6730 |
| 28 | -9.28 | 1.5232 | -9.53 | 1.2700 |
| 29 | -5.31 | 1.6888 | -5.06 | 1.9352 |
| 30 | -0.87 | 2.4259 | -0.87 | 2.4322 |
| MD | 0.15 | 0.11 | ||
| MAD | 3.45 | 3.48 | ||
| RMSD | 4.39 | 4.40 | ||