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 | -0.24 | -1.5282 | 1.16 | -0.1299 |
| 2 | 1.72 | -0.7026 | 2.66 | 0.2403 |
| 3 | 0.04 | -1.3613 | 1.25 | -0.1550 |
| 4 | -0.12 | -0.9651 | 0.80 | -0.0490 |
| 5 | -0.08 | -1.2360 | 1.03 | -0.1275 |
| 6 | 0.06 | -1.3637 | 1.15 | -0.2679 |
| 7 | 0.16 | -0.5282 | 0.70 | 0.0135 |
| 8 | -0.42 | -1.7419 | 1.11 | -0.2113 |
| 9 | -0.23 | -0.9050 | 0.72 | 0.0437 |
| 10 | -0.11 | -0.5464 | 0.34 | -0.1039 |
| 11 | -0.32 | -1.1159 | 0.87 | 0.0666 |
| 12 | -0.34 | -1.3794 | 1.16 | 0.1230 |
| 13 | -0.47 | -1.7575 | 1.33 | 0.0446 |
| 14 | -0.23 | -0.9304 | 0.84 | 0.1369 |
| 15 | -0.31 | -1.6096 | 0.91 | -0.3948 |
| 16 | 1.22 | -0.4809 | 1.71 | 0.0134 |
| 17 | 0.40 | -0.7403 | 1.14 | 0.0004 |
| 18 | 1.60 | -0.6025 | 2.38 | 0.1828 |
| 19 | 1.41 | -0.6643 | 2.35 | 0.2754 |
| 20 | 0.83 | -0.8096 | 1.91 | 0.2734 |
| 21 | 2.22 | -0.5796 | 3.16 | 0.3648 |
| 22 | -0.45 | -1.0274 | 0.55 | -0.0252 |
| 23 | 0.11 | -0.5743 | 0.62 | -0.0588 |
| 24 | -0.34 | -0.8383 | 0.36 | -0.1407 |
| 25 | 0.16 | -1.0845 | 1.13 | -0.1106 |
| 26 | 0.07 | -1.1715 | 1.16 | -0.0818 |
| 27 | -0.10 | -0.9411 | 1.01 | 0.1740 |
| 28 | 2.80 | -0.4899 | 3.79 | 0.5044 |
| MD | -0.99 | 0.02 | ||
| MAD | 0.99 | 0.15 | ||
| RMSD | 1.06 | 0.20 | ||