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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| TPSS | TPSS-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 1.31 | 2.2672 | 2.98 | 3.9362 |
| 2 | 2.22 | 4.2502 | 1.83 | 3.8561 |
| 3 | 1.24 | 3.7903 | 2.15 | 4.7007 |
| 4 | -5.95 | -2.0715 | -5.52 | -1.6430 |
| 5 | -19.77 | -12.7642 | -19.85 | -12.8400 |
| 6 | -9.87 | 0.0918 | -9.83 | 0.1289 |
| 7 | -23.70 | -3.5683 | -24.97 | -4.8364 |
| 8 | -34.46 | -9.0892 | -34.99 | -9.6196 |
| 9 | -26.51 | -0.0877 | -26.50 | -0.0811 |
| 10 | -27.61 | -0.7632 | -28.03 | -1.1801 |
| 11 | -17.34 | 8.9904 | -16.60 | 9.7301 |
| 12 | -25.30 | 3.9288 | -25.65 | 3.5795 |
| 13 | -33.57 | -0.8358 | -34.99 | -2.2585 |
| 14 | -36.04 | -2.1270 | -36.52 | -2.6100 |
| 15 | -32.85 | 6.0166 | -32.89 | 5.9822 |
| 16 | -39.52 | 7.5587 | -40.21 | 6.8667 |
| 17 | -49.81 | -1.3931 | -50.09 | -1.6678 |
| 18 | -44.26 | 16.2088 | -44.16 | 16.3071 |
| 19 | -60.15 | 4.6332 | -60.22 | 4.5607 |
| 20 | -53.76 | 14.9582 | -53.68 | 15.0428 |
| 21 | -60.77 | 19.9667 | -60.68 | 20.0640 |
| 22 | -111.27 | -2.2061 | -112.15 | -3.0924 |
| 23 | -118.71 | 15.5806 | -118.71 | 15.5825 |
| 24 | -157.97 | -6.3970 | -160.23 | -8.6639 |
| 25 | -201.76 | 10.9384 | -201.74 | 10.9596 |
| MD | 3.12 | 2.91 | ||
| MAD | 6.42 | 6.79 | ||
| RMSD | 8.51 | 8.73 | ||