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.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 2.15 | -7.6642 | 6.03 | -3.7801 |
| 2 | 3.52 | -6.1379 | 6.48 | -3.1770 |
| 3 | 2.94 | -8.4286 | 7.05 | -4.3221 |
| 4 | 2.60 | -6.4357 | 5.79 | -3.2452 |
| 5 | 3.97 | -4.7439 | 6.17 | -2.5359 |
| 6 | 4.92 | -5.9864 | 7.73 | -3.1844 |
| 7 | 4.03 | -9.0224 | 8.56 | -4.4868 |
| 8 | 4.48 | -7.4085 | 8.06 | -3.8256 |
| 9 | 3.76 | -9.7654 | 8.58 | -4.9468 |
| 10 | 2.11 | -9.3186 | 6.94 | -4.4914 |
| 11 | 1.56 | -11.4082 | 7.31 | -5.6610 |
| 12 | 2.09 | -10.6768 | 7.66 | -5.1109 |
| 13 | 3.51 | -7.7183 | 7.35 | -3.8821 |
| 14 | 2.28 | -7.8756 | 6.36 | -3.7992 |
| 15 | -0.52 | -15.5700 | 7.43 | -7.6244 |
| 16 | 0.18 | -2.2003 | 0.60 | -1.7827 |
| 17 | 5.60 | -5.0709 | 7.31 | -3.3615 |
| 18 | 2.04 | -4.3102 | 3.47 | -2.8837 |
| 19 | 7.38 | -7.5047 | 10.23 | -4.6527 |
| 20 | 2.60 | -8.0520 | 5.90 | -4.7492 |
| 21 | 3.69 | -6.4222 | 6.15 | -3.9617 |
| 22 | 1.72 | -7.4058 | 4.88 | -4.2537 |
| 23 | 3.63 | -6.8542 | 6.39 | -4.0916 |
| 24 | 3.40 | -6.4174 | 5.88 | -3.9435 |
| 25 | 6.15 | -13.1547 | 11.63 | -7.6730 |
| 26 | -4.16 | -13.8265 | 1.84 | -7.8309 |
| 27 | 3.29 | -11.8971 | 8.17 | -7.0215 |
| 28 | 12.88 | -13.1654 | 17.87 | -8.1792 |
| 29 | 9.85 | -13.5974 | 15.44 | -8.0057 |
| 30 | 11.31 | -16.6516 | 18.49 | -9.4735 |
| 31 | 11.13 | -14.2762 | 17.43 | -7.9825 |
| 32 | 13.90 | -13.6578 | 17.90 | -9.6604 |
| 33 | 18.63 | -20.9282 | 26.18 | -13.3815 |
| 34 | 11.59 | -20.8331 | 19.52 | -12.9014 |
| 35 | 23.65 | -27.7914 | 34.87 | -16.5677 |
| 36 | 24.16 | -22.9038 | 30.91 | -16.1513 |
| MD | -10.70 | -6.18 | ||
| MAD | 10.70 | 6.18 | ||
| RMSD | 12.07 | 7.18 | ||