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.
| oTPSS | oTPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 33.55 | -1.7875 | 33.47 | -1.8650 |
| 2 | 28.72 | -2.1990 | 27.89 | -3.0318 |
| 3 | 25.10 | -3.2027 | 25.01 | -3.2856 |
| 4 | 34.10 | -5.4604 | 33.80 | -5.7621 |
| 5 | 23.24 | -4.9433 | 23.52 | -4.6618 |
| 6 | 32.15 | -3.4911 | 30.38 | -5.2553 |
| 7 | 23.31 | 1.1734 | 18.12 | -4.0190 |
| 8 | 21.03 | 2.7729 | 15.49 | -2.7697 |
| 9 | 20.73 | 10.9345 | 12.61 | 2.8139 |
| 10 | 23.51 | -0.0423 | 23.35 | -0.2047 |
| 11 | 28.12 | 1.8172 | 25.59 | -0.7061 |
| 12 | 21.24 | 3.1450 | 18.49 | 0.3947 |
| 13 | 17.12 | 4.9229 | 13.79 | 1.5873 |
| 14 | 12.71 | 1.6092 | 9.60 | -1.4967 |
| 15 | 9.07 | 3.7725 | 5.83 | 0.5291 |
| 16 | 7.94 | 3.9408 | 4.36 | 0.3601 |
| 17 | 14.94 | 3.4410 | 11.03 | -0.4666 |
| 18 | 8.89 | 4.8921 | 4.60 | 0.6010 |
| 19 | 4.13 | 5.5271 | -0.31 | 1.0918 |
| 20 | 21.10 | 6.1130 | 15.59 | 0.6030 |
| 21 | 19.00 | 5.4696 | 13.58 | 0.0545 |
| 22 | 27.16 | 7.3521 | 22.35 | 2.5434 |
| 23 | 33.41 | 8.0542 | 28.21 | 2.8586 |
| 24 | 25.93 | 7.8289 | 20.78 | 2.6746 |
| 25 | 25.59 | 7.3998 | 19.93 | 1.7329 |
| 26 | 36.70 | 8.6306 | 31.22 | 3.1410 |
| MD | 2.99 | -0.48 | ||
| MAD | 4.61 | 2.10 | ||
| RMSD | 5.28 | 2.63 | ||