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 | -36.15 | 7.6505 | -39.16 | 4.6446 |
| 2 | -56.13 | 3.1709 | -57.91 | 1.3883 |
| 3 | -20.40 | 9.5953 | -23.93 | 6.0663 |
| 4 | -28.62 | 4.4770 | -30.93 | 2.1703 |
| 5 | -26.95 | 9.5507 | -31.04 | 5.4598 |
| 6 | -43.10 | 5.0973 | -45.94 | 2.2643 |
| 7 | 0.39 | 14.7887 | -4.99 | 9.4072 |
| 8 | -1.54 | 14.6565 | -6.59 | 9.6068 |
| 9 | -2.30 | 14.9030 | -7.80 | 9.4014 |
| 10 | -4.58 | 14.6185 | -9.75 | 9.4490 |
| 11 | -17.30 | 14.2953 | -23.18 | 8.4207 |
| 12 | -18.13 | 13.9697 | -23.92 | 8.1774 |
| 13 | -19.73 | 14.3733 | -25.73 | 8.3653 |
| 14 | -20.47 | 13.9251 | -26.35 | 8.0464 |
| MD | 11.08 | 6.63 | ||
| MAD | 11.08 | 6.63 | ||
| RMSD | 11.85 | 7.23 | ||