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 | 1.31 | 2.2672 | 3.38 | 4.3362 |
| 2 | 2.22 | 4.2502 | 1.79 | 3.8192 |
| 3 | 1.24 | 3.7903 | 2.14 | 4.6923 |
| 4 | -5.95 | -2.0715 | -5.30 | -1.4185 |
| 5 | -19.77 | -12.7642 | -19.82 | -12.8092 |
| 6 | -9.87 | 0.0918 | -9.95 | 0.0148 |
| 7 | -23.70 | -3.5683 | -25.58 | -5.4453 |
| 8 | -34.46 | -9.0892 | -35.17 | -9.8002 |
| 9 | -26.51 | -0.0877 | -26.50 | -0.0837 |
| 10 | -27.61 | -0.7632 | -27.67 | -0.8182 |
| 11 | -17.34 | 8.9904 | -16.84 | 9.4944 |
| 12 | -25.30 | 3.9288 | -26.04 | 3.1888 |
| 13 | -33.57 | -0.8358 | -36.10 | -3.3738 |
| 14 | -36.04 | -2.1270 | -37.04 | -3.1320 |
| 15 | -32.85 | 6.0166 | -33.11 | 5.7646 |
| 16 | -39.52 | 7.5587 | -39.77 | 7.3147 |
| 17 | -49.81 | -1.3931 | -50.45 | -2.0341 |
| 18 | -44.26 | 16.2088 | -44.39 | 16.0798 |
| 19 | -60.15 | 4.6332 | -60.78 | 3.9972 |
| 20 | -53.76 | 14.9582 | -53.69 | 15.0252 |
| 21 | -60.77 | 19.9667 | -60.74 | 20.0047 |
| 22 | -111.27 | -2.2061 | -113.21 | -4.1461 |
| 23 | -118.71 | 15.5806 | -118.71 | 15.5826 |
| 24 | -157.97 | -6.3970 | -161.38 | -9.8130 |
| 25 | -201.76 | 10.9384 | -201.01 | 11.6934 |
| MD | 3.12 | 2.73 | ||
| MAD | 6.42 | 6.96 | ||
| RMSD | 8.51 | 8.84 | ||
| max | 19.97 | 20.00 | ||
| min | -12.76 | -12.81 | ||