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 | -1.43 | -0.4710 | 0.12 | 1.0803 |
| 2 | -1.71 | 0.3208 | -2.10 | -0.0702 |
| 3 | 1.58 | 4.1270 | 2.44 | 4.9880 |
| 4 | -6.40 | -2.5172 | -5.95 | -2.0675 |
| 5 | -14.77 | -7.7614 | -14.85 | -7.8405 |
| 6 | -11.99 | -2.0263 | -11.94 | -1.9769 |
| 7 | -25.32 | -5.1897 | -26.54 | -6.4147 |
| 8 | -34.90 | -9.5328 | -35.41 | -10.0402 |
| 9 | -27.70 | -1.2846 | -27.70 | -1.2775 |
| 10 | -31.03 | -4.1848 | -31.46 | -4.6099 |
| 11 | -13.66 | 12.6721 | -12.87 | 13.4633 |
| 12 | -29.84 | -0.6091 | -30.18 | -0.9488 |
| 13 | -37.98 | -5.2526 | -39.30 | -6.5691 |
| 14 | -45.74 | -11.8253 | -46.21 | -12.2953 |
| 15 | -41.42 | -2.5538 | -41.46 | -2.5891 |
| 16 | -44.69 | 2.3870 | -45.42 | 1.6573 |
| 17 | -53.31 | -4.8933 | -53.57 | -5.1476 |
| 18 | -60.15 | 0.3221 | -60.05 | 0.4242 |
| 19 | -67.79 | -3.0147 | -67.87 | -3.0892 |
| 20 | -62.49 | 6.2255 | -62.41 | 6.3136 |
| 21 | -71.33 | 9.4070 | -71.23 | 9.5089 |
| 22 | -114.20 | -5.1445 | -115.05 | -5.9878 |
| 23 | -128.92 | 5.3652 | -128.92 | 5.3672 |
| 24 | -166.25 | -14.6764 | -168.34 | -16.7652 |
| 25 | -207.19 | 5.5091 | -207.17 | 5.5319 |
| MD | -1.38 | -1.57 | ||
| MAD | 5.09 | 5.44 | ||
| RMSD | 6.41 | 6.90 | ||