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 | -6.06 | -6.1994 | -2.48 | -2.6164 |
| 2 | -3.27 | -4.1660 | -2.15 | -3.0470 |
| 3 | -5.95 | -7.0996 | -0.10 | -1.2546 |
| 4 | -4.41 | -5.1991 | -1.79 | -2.5811 |
| 5 | -5.28 | -6.5856 | -0.04 | -1.3536 |
| 6 | -2.00 | -3.8720 | -1.35 | -3.2160 |
| 7 | 0.23 | -2.1429 | 1.01 | -1.3579 |
| 8 | -5.04 | -7.1145 | 0.33 | -1.7395 |
| 9 | -2.95 | -5.4598 | 0.31 | -2.1988 |
| 10 | -3.01 | -5.0515 | -0.53 | -2.5735 |
| MD | -5.29 | -2.19 | ||
| MAD | 5.29 | 2.19 | ||
| RMSD | 5.50 | 2.30 | ||
| max | -2.14 | -1.25 | ||
| min | -7.11 | -3.22 | ||