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 | -63.29 | 1.7854 | -63.19 | 1.8914 |
| 2 | -27.04 | -0.3978 | -26.70 | -0.0645 |
| 3 | -105.85 | -1.9427 | -105.85 | -1.9405 |
| 4 | -51.48 | 1.2584 | -51.81 | 0.9284 |
| 5 | -38.80 | -6.1499 | -38.72 | -6.0739 |
| 6 | -29.54 | -2.8129 | -29.55 | -2.8239 |
| 7 | -21.25 | -1.1420 | -21.38 | -1.2683 |
| 8 | -40.27 | -4.0331 | -40.01 | -3.7665 |
| 9 | -5.22 | -9.1871 | -5.24 | -9.2063 |
| 10 | -27.71 | -8.1973 | -27.79 | -8.2847 |
| 11 | -47.15 | -7.1229 | -47.36 | -7.3279 |
| 12 | -27.45 | -1.3326 | -28.75 | -2.6322 |
| 13 | -13.91 | 1.1432 | -13.92 | 1.1291 |
| 14 | -6.15 | -3.1498 | -6.15 | -3.1487 |
| 15 | -7.93 | 8.1660 | -7.94 | 8.1626 |
| 16 | 1.33 | 4.5254 | 1.31 | 4.5070 |
| 17 | -9.26 | 3.6406 | -9.24 | 3.6556 |
| 18 | -8.47 | 1.0345 | -8.46 | 1.0432 |
| 19 | -4.82 | 1.3756 | -4.84 | 1.3583 |
| 20 | -13.47 | 3.0270 | -13.22 | 3.2785 |
| 21 | -23.00 | 8.6027 | -23.00 | 8.6025 |
| 22 | 7.03 | 1.4285 | 7.05 | 1.4466 |
| 23 | -24.59 | -4.4921 | -24.52 | -4.4159 |
| 24 | -8.35 | -5.9539 | -8.35 | -5.9537 |
| 25 | -17.06 | -3.2620 | -17.04 | -3.2387 |
| 26 | 2.20 | 2.8041 | 2.20 | 2.8050 |
| 27 | -14.21 | 0.1902 | -14.22 | 0.1771 |
| 28 | -10.00 | 0.8039 | -10.25 | 0.5543 |
| 29 | -5.01 | 1.9924 | -4.76 | 2.2353 |
| 30 | -0.79 | 2.5061 | -0.79 | 2.5124 |
| MD | -0.50 | -0.53 | ||
| MAD | 3.45 | 3.48 | ||
| RMSD | 4.32 | 4.36 | ||