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 | -32.45 | -0.6083 | -33.38 | -1.5385 |
| 2 | -0.60 | -0.5373 | -0.01 | 0.0477 |
| 3 | 37.61 | 0.3395 | 37.91 | 0.6392 |
| 4 | -17.14 | 1.7979 | -19.42 | -0.4768 |
| 5 | -45.61 | 2.6593 | -47.14 | 1.1340 |
| 6 | -37.52 | 7.5421 | -43.54 | 1.5174 |
| 7 | -26.52 | -2.1219 | -27.44 | -3.0439 |
| 8 | 36.77 | -3.6307 | 36.05 | -4.3517 |
| 9 | -13.74 | 0.8609 | -16.51 | -1.9146 |
| 10 | 19.87 | 1.0706 | 17.83 | -0.9740 |
| 11 | -23.05 | 7.7543 | -28.80 | 1.9976 |
| 12 | 15.44 | -2.1568 | 14.69 | -2.9130 |
| MD | 1.08 | -0.82 | ||
| MAD | 2.59 | 1.71 | ||
| RMSD | 3.56 | 2.08 | ||