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 | -0.01 | 0.9912 | 0.25 | 1.2488 |
| 2 | -11.53 | 1.7723 | -8.67 | 4.6265 |
| 3 | -7.69 | 6.6076 | -7.70 | 6.6039 |
| 4 | -4.88 | 14.3167 | -16.19 | 3.0056 |
| 5 | -27.13 | -7.6278 | -27.66 | -8.1601 |
| 6 | -5.31 | 21.5900 | -6.10 | 20.7961 |
| 7 | -37.21 | 0.8906 | -38.81 | -0.7086 |
| 8 | -106.09 | -17.6918 | -106.15 | -17.7459 |
| 9 | -86.98 | 14.0190 | -92.29 | 8.7101 |
| MD | 3.87 | 2.04 | ||
| MAD | 9.50 | 7.96 | ||
| RMSD | 11.96 | 10.36 | ||