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 | -52.18 | 12.8968 | -52.08 | 12.9981 |
| 2 | -25.10 | 1.5375 | -24.78 | 1.8571 |
| 3 | -92.98 | 10.9250 | -92.98 | 10.9271 |
| 4 | -46.97 | 5.7655 | -47.29 | 5.4491 |
| 5 | -37.04 | -4.3860 | -36.97 | -4.3160 |
| 6 | -26.09 | 0.6448 | -26.14 | 0.5872 |
| 7 | -19.92 | 0.1857 | -20.07 | 0.0423 |
| 8 | -39.52 | -3.2849 | -39.27 | -3.0255 |
| 9 | -5.46 | -9.4283 | -5.48 | -9.4468 |
| 10 | -28.54 | -9.0321 | -28.63 | -9.1159 |
| 11 | -44.21 | -4.1802 | -44.44 | -4.4094 |
| 12 | -24.47 | 1.6533 | -25.87 | 0.2520 |
| 13 | -15.31 | -0.2592 | -15.32 | -0.2732 |
| 14 | -6.22 | -3.2222 | -6.22 | -3.2212 |
| 15 | -8.63 | 7.4696 | -8.63 | 7.4663 |
| 16 | 2.07 | 5.2675 | 2.05 | 5.2496 |
| 17 | -10.70 | 2.2021 | -10.68 | 2.2167 |
| 18 | -9.74 | -0.2393 | -9.73 | -0.2309 |
| 19 | -4.15 | 2.0453 | -4.17 | 2.0284 |
| 20 | -15.32 | 1.1833 | -15.06 | 1.4417 |
| 21 | -25.63 | 5.9681 | -25.63 | 5.9679 |
| 22 | 4.47 | -1.1327 | 4.49 | -1.1150 |
| 23 | -25.09 | -4.9850 | -25.01 | -4.9104 |
| 24 | -6.53 | -4.1348 | -6.53 | -4.1346 |
| 25 | -17.40 | -3.5995 | -17.38 | -3.5768 |
| 26 | 0.31 | 0.9126 | 0.31 | 0.9134 |
| 27 | -13.35 | 1.0487 | -13.36 | 1.0359 |
| 28 | -8.73 | 2.0675 | -8.99 | 1.8110 |
| 29 | -5.58 | 1.4227 | -5.33 | 1.6726 |
| 30 | -0.96 | 2.3415 | -0.95 | 2.3476 |
| MD | 0.59 | 0.55 | ||
| MAD | 3.78 | 3.73 | ||
| RMSD | 5.01 | 5.00 | ||