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 | -17.66 | -2.4560 | -17.22 | -2.0210 |
| 2 | -5.19 | -7.0927 | -4.68 | -6.5777 |
| 3 | 5.12 | -1.6760 | 5.36 | -1.4360 |
| 4 | 0.51 | -6.8879 | 1.39 | -6.0139 |
| 5 | -1.94 | -2.0368 | -1.18 | -1.2808 |
| 6 | -0.55 | -1.9474 | 0.10 | -1.3004 |
| 7 | -5.57 | -2.3748 | -5.06 | -1.8558 |
| 8 | -3.02 | -1.7166 | -2.50 | -1.2046 |
| 9 | -3.68 | -1.8778 | -3.15 | -1.3518 |
| 10 | -20.44 | -2.9374 | -20.09 | -2.5924 |
| 11 | -11.69 | -1.6870 | -11.41 | -1.4050 |
| 12 | -11.60 | -2.9976 | -11.42 | -2.8186 |
| 13 | -8.09 | -1.7930 | -7.68 | -1.3770 |
| 14 | -8.38 | -2.0753 | -7.95 | -1.6493 |
| 15 | -8.54 | -1.9355 | -8.17 | -1.5715 |
| 16 | -8.22 | -1.8176 | -7.88 | -1.4766 |
| 17 | -4.75 | -1.7452 | -3.99 | -0.9892 |
| 18 | -4.54 | -0.6398 | -4.50 | -0.5978 |
| 19 | -13.83 | -1.8339 | -13.50 | -1.4969 |
| 20 | 4.00 | -0.7036 | 4.48 | -0.2176 |
| 21 | -14.80 | -2.1954 | -14.17 | -1.5734 |
| 22 | -12.72 | -1.6184 | -12.36 | -1.2604 |
| 23 | -11.74 | -3.1359 | -11.32 | -2.7229 |
| 24 | -15.26 | -2.4645 | -14.32 | -1.5205 |
| 25 | -5.37 | -2.0706 | -5.02 | -1.7206 |
| 26 | -4.88 | -0.9817 | -4.38 | -0.4767 |
| 27 | -4.33 | -1.6265 | -3.79 | -1.0855 |
| 28 | -7.39 | -1.4858 | -7.04 | -1.1448 |
| 29 | -8.18 | -1.9820 | -7.61 | -1.4110 |
| 30 | -5.34 | -1.1442 | -5.08 | -0.8782 |
| 31 | -0.52 | -1.2229 | -0.33 | -1.0309 |
| 32 | -13.12 | -2.3242 | -12.87 | -2.0732 |
| 33 | -11.19 | -2.7921 | -10.90 | -2.4971 |
| 34 | 1.26 | -1.4406 | 1.52 | -1.1836 |
| 35 | -11.48 | -2.0800 | -11.33 | -1.9340 |
| 36 | -2.48 | -2.4774 | -1.94 | -1.9354 |
| 37 | -5.82 | -2.9204 | -5.23 | -2.3344 |
| 38 | -28.42 | -5.9222 | -27.91 | -5.4142 |
| 39 | -28.99 | -4.8894 | -28.25 | -4.1464 |
| 40 | -30.98 | -5.5781 | -30.38 | -4.9801 |
| 41 | -17.18 | -4.0783 | -16.99 | -3.8913 |
| 42 | -11.41 | -5.0081 | -9.67 | -3.2691 |
| 43 | -4.06 | -1.7578 | -2.93 | -0.6318 |
| MD | -2.54 | -2.05 | ||
| MAD | 2.54 | 2.05 | ||
| RMSD | 2.97 | 2.51 | ||
| max | -0.64 | -0.22 | ||
| min | -7.09 | -6.58 | ||