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 | 4.10 | -0.9100 | 4.78 | -0.2260 |
| 2 | 12.77 | -3.0269 | 15.13 | -0.6699 |
| 3 | 24.02 | -3.3839 | 27.64 | 0.2371 |
| 4 | 32.21 | -3.6883 | 36.55 | 0.6537 |
| 5 | 36.12 | -9.8819 | 44.31 | -1.6939 |
| 6 | 36.90 | -8.8970 | 44.67 | -1.1330 |
| 7 | 38.92 | -6.3756 | 45.32 | 0.0164 |
| 8 | 40.02 | -4.2839 | 45.01 | 0.7111 |
| 9 | 59.31 | -13.2915 | 71.33 | -1.2705 |
| 10 | 59.26 | -13.3372 | 71.28 | -1.3172 |
| 11 | 171.19 | -28.9084 | 200.19 | 0.0916 |
| 12 | 160.91 | -51.6867 | 199.74 | -12.8647 |
| 13 | 164.79 | -50.2060 | 201.70 | -13.2960 |
| 14 | 169.13 | -48.7732 | 204.93 | -12.9732 |
| 15 | 35.12 | 1.6171 | 35.93 | 2.4251 |
| 16 | 57.92 | 1.0193 | 59.80 | 2.9033 |
| 17 | 76.42 | -0.0803 | 79.25 | 2.7477 |
| 18 | 110.70 | -7.1032 | 119.21 | 1.4068 |
| 19 | 110.92 | -3.9775 | 116.87 | 1.9735 |
| 20 | 27.31 | 0.7141 | 27.75 | 1.1541 |
| 21 | 48.52 | 0.1184 | 49.70 | 1.2954 |
| 22 | 66.26 | -1.3391 | 68.65 | 1.0469 |
| 23 | 78.69 | -6.1119 | 84.46 | -0.3399 |
| 24 | 78.78 | -6.0241 | 85.14 | 0.3439 |
| 25 | 90.84 | -9.8607 | 100.26 | -0.4427 |
| 26 | 103.85 | -11.8515 | 115.18 | -0.5205 |
| 27 | 18.52 | -9.9822 | 20.93 | -7.5742 |
| MD | -11.09 | -1.38 | ||
| MAD | 11.35 | 2.64 | ||
| RMSD | 18.77 | 4.75 | ||
| max | 1.62 | 2.90 | ||
| min | -51.69 | -13.30 | ||