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 | -16.62 | -1.4183 | -16.30 | -1.0958 |
| 2 | -2.82 | -4.7178 | -2.42 | -4.3236 |
| 3 | 5.47 | -1.3285 | 5.75 | -1.0541 |
| 4 | -3.22 | -10.2222 | -2.48 | -9.4827 |
| 5 | -1.59 | -1.6899 | -1.10 | -1.2032 |
| 6 | -0.22 | -1.6208 | 0.22 | -1.1781 |
| 7 | -5.14 | -1.9358 | -4.76 | -1.5578 |
| 8 | -2.79 | -1.4945 | -2.49 | -1.1877 |
| 9 | -3.00 | -1.1951 | -2.68 | -0.8776 |
| 10 | -19.45 | -1.9543 | -19.22 | -1.7207 |
| 11 | -11.97 | -1.9710 | -11.72 | -1.7211 |
| 12 | -10.85 | -2.2487 | -10.70 | -2.1026 |
| 13 | -7.95 | -1.6483 | -7.65 | -1.3549 |
| 14 | -8.12 | -1.8246 | -7.83 | -1.5263 |
| 15 | -8.37 | -1.7736 | -8.04 | -1.4414 |
| 16 | -8.18 | -1.7751 | -7.85 | -1.4534 |
| 17 | -4.29 | -1.2870 | -3.90 | -0.8996 |
| 18 | -4.61 | -0.7121 | -4.50 | -0.6011 |
| 19 | -13.47 | -1.4730 | -13.27 | -1.2685 |
| 20 | 3.88 | -0.8214 | 4.13 | -0.5673 |
| 21 | -14.26 | -1.6594 | -13.93 | -1.3325 |
| 22 | -12.61 | -1.5121 | -12.39 | -1.2867 |
| 23 | -10.77 | -2.1663 | -10.47 | -1.8736 |
| 24 | -14.62 | -1.8218 | -14.13 | -1.3251 |
| 25 | -5.15 | -1.8454 | -4.79 | -1.4895 |
| 26 | -4.69 | -0.7879 | -4.35 | -0.4467 |
| 27 | -4.09 | -1.3864 | -3.83 | -1.1299 |
| 28 | -7.11 | -1.2147 | -6.79 | -0.8917 |
| 29 | -7.78 | -1.5815 | -7.34 | -1.1436 |
| 30 | -5.15 | -0.9516 | -5.01 | -0.8103 |
| 31 | -0.47 | -1.1730 | -0.34 | -1.0444 |
| 32 | -12.29 | -1.4940 | -12.08 | -1.2753 |
| 33 | -10.21 | -1.8144 | -9.96 | -1.5632 |
| 34 | 1.48 | -1.2180 | 1.68 | -1.0210 |
| 35 | -10.81 | -1.4066 | -10.65 | -1.2529 |
| 36 | -1.91 | -1.9087 | -1.49 | -1.4853 |
| 37 | -4.98 | -2.0799 | -4.59 | -1.6918 |
| 38 | -27.06 | -4.5639 | -26.72 | -4.2225 |
| 39 | -28.17 | -4.0728 | -27.68 | -3.5802 |
| 40 | -29.93 | -4.5340 | -29.42 | -4.0162 |
| 41 | -15.87 | -2.7747 | -15.73 | -2.6281 |
| 42 | -9.98 | -3.5761 | -9.03 | -2.6321 |
| 43 | -3.70 | -1.4001 | -3.13 | -0.8324 |
| MD | -2.09 | -1.76 | ||
| MAD | 2.09 | 1.76 | ||
| RMSD | 2.62 | 2.31 | ||