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 | 10.46 | -7.6832 | 10.24 | -7.8992 |
| 2 | 64.56 | -18.6606 | 64.31 | -18.9056 |
| 3 | 30.81 | -11.3736 | 30.60 | -11.5796 |
| 4 | 30.81 | -11.3736 | 30.60 | -11.5796 |
| 5 | 9.72 | -8.2828 | 9.67 | -8.3338 |
| 6 | 9.72 | -8.2828 | 9.67 | -8.3338 |
| 7 | 18.98 | -11.3960 | 18.51 | -11.8660 |
| 8 | 49.65 | -7.3654 | 49.13 | -7.8884 |
| 9 | -11.01 | -13.2758 | -11.10 | -13.3698 |
| 10 | 90.94 | -15.2422 | 90.84 | -15.3372 |
| 11 | -2.49 | -9.9240 | -3.49 | -10.9200 |
| 12 | 46.85 | -13.3190 | 45.91 | -14.2630 |
| 13 | -9.10 | -8.7596 | -9.58 | -9.2396 |
| 14 | -9.10 | -8.7596 | -9.58 | -9.2396 |
| 15 | 6.17 | -7.2100 | 6.53 | -6.8540 |
| 16 | 6.17 | -7.2100 | 6.53 | -6.8540 |
| 17 | -4.64 | -7.7391 | -5.49 | -8.5861 |
| 18 | -4.64 | -7.7391 | -5.49 | -8.5861 |
| 19 | 5.84 | -7.7734 | 6.07 | -7.5424 |
| 20 | 5.84 | -7.7734 | 6.07 | -7.5424 |
| 21 | -21.99 | -9.4465 | -22.61 | -10.0665 |
| 22 | 15.17 | -4.9390 | 14.51 | -5.6000 |
| 23 | -2.69 | -5.5804 | -2.49 | -5.3794 |
| 24 | 23.62 | -5.9971 | 23.99 | -5.6261 |
| 25 | -12.11 | -9.3266 | -13.10 | -10.3196 |
| 26 | 8.86 | -8.4665 | 8.29 | -9.0375 |
| 27 | 2.12 | -8.8392 | 1.90 | -9.0622 |
| 28 | 42.25 | -4.9493 | 42.18 | -5.0163 |
| 29 | 4.33 | -10.3572 | 4.26 | -10.4252 |
| 30 | 8.17 | -2.5461 | 8.12 | -2.5981 |
| 31 | -3.73 | -6.8975 | -3.93 | -7.0965 |
| 32 | 23.01 | 0.3318 | 22.85 | 0.1678 |
| 33 | -3.06 | -4.7764 | -3.80 | -5.5174 |
| 34 | 41.41 | -0.3435 | 40.97 | -0.7785 |
| 35 | 4.91 | -1.9365 | 2.70 | -4.1455 |
| 36 | 27.94 | -5.0263 | 27.49 | -5.4813 |
| 37 | 47.43 | -0.7300 | 47.50 | -0.6570 |
| 38 | 33.01 | -0.1017 | 33.05 | -0.0557 |
| 39 | -1.37 | -7.0681 | -1.42 | -7.1201 |
| 40 | 1.78 | -6.9170 | 1.73 | -6.9700 |
| 41 | -1.61 | -6.7135 | -1.89 | -6.9855 |
| 42 | 11.32 | -9.8753 | 11.06 | -10.1363 |
| 43 | 7.51 | -4.5903 | 6.88 | -5.2223 |
| 44 | 6.04 | -9.2579 | 5.46 | -9.8379 |
| 45 | -0.61 | -7.3064 | -1.44 | -8.1384 |
| 46 | 13.80 | -5.8005 | 12.93 | -6.6735 |
| 47 | 0.93 | -8.6666 | 0.85 | -8.7466 |
| 48 | 0.93 | -8.6666 | 0.85 | -8.7466 |
| 49 | -6.84 | -10.0419 | -7.68 | -10.8789 |
| 50 | 4.36 | -8.3366 | 3.49 | -9.2056 |
| 51 | -1.40 | -3.1040 | -2.33 | -4.0260 |
| 52 | 0.28 | -7.6205 | -0.59 | -8.4915 |
| 53 | -3.82 | -7.2167 | -4.81 | -8.2067 |
| 54 | 15.59 | -4.3117 | 14.13 | -5.7707 |
| 55 | -8.39 | -10.1892 | -8.50 | -10.2982 |
| 56 | 22.86 | -10.5385 | 22.75 | -10.6465 |
| 57 | 4.17 | -9.5325 | 3.61 | -10.0865 |
| 58 | 3.62 | -4.4797 | 3.02 | -5.0847 |
| 59 | -4.11 | -7.2090 | -4.42 | -7.5240 |
| 60 | 20.14 | -3.0558 | 19.44 | -3.7558 |
| 61 | 1.22 | -9.4794 | 1.17 | -9.5274 |
| 62 | 3.24 | -9.8645 | 3.19 | -9.9135 |
| 63 | -3.57 | -7.0737 | -3.78 | -7.2787 |
| 64 | 11.92 | -5.3791 | 11.60 | -5.6991 |
| 65 | -3.27 | -13.0712 | -3.31 | -13.1052 |
| 66 | -2.13 | -12.5349 | -2.17 | -12.5689 |
| 67 | 4.58 | -3.4243 | 3.51 | -4.4943 |
| 68 | 14.64 | -7.7638 | 13.60 | -8.8008 |
| 69 | 6.90 | -0.5989 | 5.30 | -2.1999 |
| 70 | 11.96 | -6.3373 | 10.82 | -7.4773 |
| 71 | 6.10 | -4.2997 | 4.62 | -5.7817 |
| 72 | 14.30 | -3.1000 | 12.38 | -5.0190 |
| 73 | 8.70 | -5.7960 | 7.44 | -7.0630 |
| 74 | 11.90 | -5.8953 | 10.63 | -7.1713 |
| 75 | 34.06 | -4.3398 | 33.65 | -4.7458 |
| 76 | 34.06 | -4.3398 | 33.65 | -4.7458 |
| MD | -7.27 | -7.76 | ||
| MAD | 7.28 | 7.76 | ||
| RMSD | 8.07 | 8.46 | ||
| max | 0.33 | 0.17 | ||
| min | -18.66 | -18.91 | ||