All results were obtained with the aug-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 | 33.61 | 4.4056 | 33.61 | 4.4056 |
| 2 | 34.77 | 1.0743 | 34.77 | 1.0743 |
| 3 | 78.89 | 0.4925 | 78.89 | 0.4925 |
| 4 | 33.31 | 1.2065 | 33.31 | 1.2065 |
| 5 | 20.20 | 2.9038 | 20.20 | 2.9038 |
| 6 | 48.50 | 0.5001 | 48.50 | 0.5001 |
| 7 | 82.85 | -0.6490 | 82.85 | -0.6490 |
| 8 | 31.99 | 4.0925 | 31.99 | 4.0925 |
| 9 | 11.90 | -1.4993 | 11.88 | -1.5177 |
| 10 | -1.05 | -2.2486 | -1.07 | -2.2678 |
| 11 | 7.30 | -1.0005 | 7.30 | -1.0004 |
| 12 | 14.72 | -2.0786 | 14.72 | -2.0791 |
| 13 | 39.97 | -1.7276 | 39.97 | -1.7276 |
| 14 | 30.82 | 1.5178 | 30.82 | 1.5180 |
| 15 | 27.82 | 2.7212 | 27.83 | 2.7290 |
| 16 | 28.98 | -2.4196 | 28.93 | -2.4696 |
| 17 | 23.23 | -0.2683 | 23.23 | -0.2682 |
| 18 | 27.17 | -1.6261 | 27.18 | -1.6236 |
| 19 | 51.95 | -2.2486 | 51.95 | -2.2486 |
| 20 | 9.16 | -0.3414 | 9.16 | -0.3407 |
| 21 | 5.01 | 5.2051 | 5.01 | 5.2056 |
| 22 | 85.66 | -3.8409 | 85.66 | -3.8408 |
| 23 | 27.84 | 2.9380 | 27.84 | 2.9386 |
| 24 | 35.63 | -2.3719 | 35.63 | -2.3689 |
| 25 | 60.53 | 5.8269 | 60.64 | 5.9363 |
| MD | 0.42 | 0.42 | ||
| MAD | 2.21 | 2.22 | ||
| RMSD | 2.66 | 2.68 | ||