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 | 2.35 | -7.4600 | 6.17 | -3.6392 |
| 2 | 3.69 | -5.9750 | 6.60 | -3.0590 |
| 3 | 3.18 | -8.1914 | 7.22 | -4.1496 |
| 4 | 2.77 | -6.2682 | 5.91 | -3.1309 |
| 5 | 4.10 | -4.6125 | 6.27 | -2.4380 |
| 6 | 5.09 | -5.8194 | 7.85 | -3.0593 |
| 7 | 4.27 | -8.7790 | 8.73 | -4.3215 |
| 8 | 4.68 | -7.2106 | 8.21 | -3.6810 |
| 9 | 4.03 | -9.4983 | 8.78 | -4.7533 |
| 10 | 2.35 | -9.0787 | 7.10 | -4.3317 |
| 11 | 1.86 | -11.1117 | 7.51 | -5.4607 |
| 12 | 2.40 | -10.3731 | 7.88 | -4.8930 |
| 13 | 3.71 | -7.5239 | 7.48 | -3.7477 |
| 14 | 2.43 | -7.7329 | 6.46 | -3.7024 |
| 15 | -0.11 | -15.1644 | 7.74 | -7.3108 |
| 16 | 0.00 | -2.3788 | 0.37 | -2.0058 |
| 17 | 5.74 | -4.9326 | 7.43 | -3.2421 |
| 18 | 1.94 | -4.4075 | 3.30 | -3.0520 |
| 19 | 7.58 | -7.2955 | 10.40 | -4.4798 |
| 20 | 2.62 | -8.0285 | 5.83 | -4.8169 |
| 21 | 3.67 | -6.4424 | 6.03 | -4.0764 |
| 22 | 1.73 | -7.3953 | 4.79 | -4.3426 |
| 23 | 3.62 | -6.8580 | 6.29 | -4.1868 |
| 24 | 3.38 | -6.4396 | 5.77 | -4.0549 |
| 25 | 6.29 | -13.0054 | 11.66 | -7.6385 |
| 26 | -4.08 | -13.7534 | 1.89 | -7.7828 |
| 27 | 3.34 | -11.8508 | 8.14 | -7.0499 |
| 28 | 13.26 | -12.7947 | 18.18 | -7.8691 |
| 29 | 10.20 | -13.2459 | 15.73 | -7.7156 |
| 30 | 11.73 | -16.2295 | 18.82 | -9.1350 |
| 31 | 11.52 | -13.8909 | 17.73 | -7.6819 |
| 32 | 14.24 | -13.3238 | 18.24 | -9.3167 |
| 33 | 19.18 | -20.3775 | 26.68 | -12.8768 |
| 34 | 12.04 | -20.3765 | 19.93 | -12.4865 |
| 35 | 24.39 | -27.0454 | 35.52 | -15.9239 |
| 36 | 24.69 | -22.3740 | 31.45 | -15.6130 |
| MD | -10.48 | -6.03 | ||
| MAD | 10.48 | 6.03 | ||
| RMSD | 11.81 | 6.97 | ||