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), root mean square (RMSD),
maximum (max) and minimum (min) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. J. Chem. Theory Comput. 2010, 6, 107-126.
| oTPSS | oTPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.95 | 0.3482 | 0.48 | -0.1158 |
| 2 | 0.99 | 0.3766 | 0.48 | -0.1344 |
| 3 | 2.01 | 1.0440 | 0.70 | -0.2640 |
| 4 | 3.71 | 0.8941 | 2.52 | -0.2959 |
| 5 | 0.98 | 0.3883 | 0.45 | -0.1487 |
| 6 | 1.02 | 0.4155 | 0.46 | -0.1475 |
| 7 | 2.07 | 1.1330 | 0.63 | -0.3080 |
| 8 | 2.02 | 0.8453 | 0.93 | -0.2487 |
| 9 | 1.97 | 0.6661 | 0.94 | -0.3619 |
| 10 | 3.05 | 1.7979 | 0.76 | -0.4941 |
| 11 | 3.63 | 0.9998 | 2.30 | -0.3352 |
| 12 | 3.70 | 0.9644 | 2.40 | -0.3406 |
| 13 | 4.53 | 1.2443 | 2.76 | -0.5187 |
| 14 | 4.80 | 1.7148 | 2.45 | -0.6282 |
| 15 | 6.65 | 1.7233 | 4.20 | -0.7267 |
| MD | 0.97 | -0.34 | ||
| MAD | 0.97 | 0.34 | ||
| RMSD | 1.08 | 0.38 | ||
| max | 1.80 | -0.12 | ||
| min | 0.35 | -0.73 | ||