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 | 2.27 | -7.5393 | 7.18 | -2.6259 |
| 2 | 3.77 | -5.8935 | 7.51 | -2.1517 |
| 3 | 3.07 | -8.3037 | 8.28 | -3.0869 |
| 4 | 2.81 | -6.2310 | 6.84 | -2.2048 |
| 5 | 4.34 | -4.3720 | 7.13 | -1.5825 |
| 6 | 5.39 | -5.5157 | 8.93 | -1.9819 |
| 7 | 4.24 | -8.8084 | 9.97 | -3.0777 |
| 8 | 4.82 | -7.0740 | 9.33 | -2.5564 |
| 9 | 3.93 | -9.5975 | 10.03 | -3.5025 |
| 10 | 2.22 | -9.2063 | 8.31 | -3.1245 |
| 11 | 1.56 | -11.4127 | 8.83 | -4.1354 |
| 12 | 2.09 | -10.6799 | 9.15 | -3.6179 |
| 13 | 3.77 | -7.4573 | 8.60 | -2.6315 |
| 14 | 2.49 | -7.6652 | 7.59 | -2.5654 |
| 15 | -0.82 | -15.8748 | 9.32 | -5.7333 |
| 16 | 1.66 | -0.7172 | 2.11 | -0.2685 |
| 17 | 6.83 | -3.8405 | 8.93 | -1.7427 |
| 18 | 3.71 | -2.6355 | 5.44 | -0.9126 |
| 19 | 8.73 | -6.1487 | 12.27 | -2.6054 |
| 20 | 4.19 | -6.4595 | 8.30 | -2.3461 |
| 21 | 5.52 | -4.5875 | 8.54 | -1.5682 |
| 22 | 3.29 | -5.8353 | 7.22 | -1.9139 |
| 23 | 5.42 | -5.0595 | 8.83 | -1.6516 |
| 24 | 5.20 | -4.6157 | 8.24 | -1.5837 |
| 25 | 8.77 | -10.5326 | 15.51 | -3.7885 |
| 26 | -2.41 | -12.0801 | 4.89 | -4.7833 |
| 27 | 5.82 | -9.3672 | 11.76 | -3.4285 |
| 28 | 15.44 | -10.6074 | 21.58 | -4.4701 |
| 29 | 12.19 | -11.2595 | 19.07 | -4.3758 |
| 30 | 13.68 | -14.2752 | 22.51 | -5.4513 |
| 31 | 12.82 | -12.5910 | 20.64 | -4.7717 |
| 32 | 17.84 | -9.7160 | 22.60 | -4.9612 |
| 33 | 22.80 | -16.7601 | 32.03 | -7.5331 |
| 34 | 15.31 | -17.1068 | 24.99 | -7.4271 |
| 35 | 28.00 | -23.4374 | 41.84 | -9.6010 |
| 36 | 30.94 | -16.1237 | 38.90 | -8.1600 |
| MD | -9.15 | -3.55 | ||
| MAD | 9.15 | 3.55 | ||
| RMSD | 10.26 | 4.12 | ||