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.
| TPSS | TPSS-D | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.73 | -4.3474 | -2.61 | -4.2334 |
| 2 | 19.71 | -2.1684 | 19.14 | -2.7374 |
| 3 | 5.84 | -1.3628 | 5.48 | -1.7248 |
| 4 | 1.11 | 0.1241 | 0.67 | -0.3209 |
| 5 | 0.21 | -0.7214 | 1.02 | 0.0896 |
| 6 | 3.30 | 0.6779 | 2.85 | 0.2259 |
| 7 | 11.70 | 0.5458 | 11.16 | 0.0058 |
| 8 | 18.88 | -4.0164 | 18.70 | -4.1984 |
| 9 | 8.75 | 1.8123 | 8.43 | 1.4933 |
| 10 | 0.88 | -2.7003 | 3.56 | -0.0193 |
| 11 | -6.33 | -8.2363 | 3.80 | 1.8947 |
| 12 | 51.35 | 4.4016 | 49.97 | 3.0196 |
| 13 | 39.71 | 3.6723 | 38.56 | 2.5183 |
| 14 | 23.50 | -0.7010 | 23.45 | -0.7540 |
| 15 | 6.11 | -1.1483 | 6.03 | -1.2263 |
| 16 | 9.71 | -1.1029 | 9.67 | -1.1409 |
| 17 | 23.04 | -3.9410 | 23.67 | -3.3070 |
| 18 | 11.89 | 0.7295 | 11.37 | 0.2105 |
| 19 | 3.87 | -0.7288 | 3.87 | -0.7268 |
| 20 | 17.30 | -2.9318 | 17.17 | -3.0558 |
| 21 | 1.06 | 0.1182 | 0.88 | -0.0638 |
| 22 | 1.70 | -1.5293 | 1.97 | -1.2563 |
| 23 | 3.45 | -1.8075 | 3.76 | -1.4975 |
| 24 | 8.22 | -4.2994 | 8.18 | -4.3414 |
| 25 | 22.79 | -3.7004 | 22.74 | -3.7454 |
| 26 | 12.93 | -5.2300 | 12.71 | -5.4510 |
| 27 | 53.41 | -10.7589 | 54.51 | -9.6639 |
| 28 | 29.02 | -2.2004 | 28.80 | -2.4234 |
| 29 | 10.71 | -1.1901 | 10.52 | -1.3801 |
| 30 | 7.58 | -1.9165 | 6.95 | -2.5455 |
| 31 | 13.19 | -0.8605 | 14.23 | 0.1765 |
| 32 | 5.50 | -1.6000 | 6.01 | -1.0940 |
| 33 | 7.30 | 1.6777 | 5.58 | -0.0423 |
| 34 | 7.38 | 0.1152 | 7.82 | 0.5592 |
| MD | -1.63 | -1.38 | ||
| MAD | 2.44 | 1.97 | ||
| RMSD | 3.34 | 2.80 | ||
| max | 4.40 | 3.02 | ||
| min | -10.76 | -9.66 | ||