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.
| TPSS0 | TPSS0-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -43.90 | -0.1034 | -46.67 | -2.8690 |
| 2 | -63.21 | -3.9092 | -64.80 | -5.5015 |
| 3 | -27.11 | 2.8942 | -30.39 | -0.3878 |
| 4 | -33.91 | -0.8128 | -36.04 | -2.9440 |
| 5 | -34.06 | 2.4396 | -37.85 | -1.3451 |
| 6 | -48.97 | -0.7697 | -51.55 | -3.3504 |
| 7 | -7.00 | 7.4011 | -11.98 | 2.4238 |
| 8 | -9.13 | 7.0689 | -13.84 | 2.3583 |
| 9 | -9.82 | 7.3768 | -14.95 | 2.2477 |
| 10 | -12.18 | 7.0185 | -17.03 | 2.1681 |
| 11 | -25.06 | 6.5382 | -30.54 | 1.0570 |
| 12 | -25.77 | 6.3279 | -31.18 | 0.9156 |
| 13 | -27.55 | 6.5499 | -33.20 | 0.9040 |
| 14 | -28.19 | 6.2113 | -33.73 | 0.6737 |
| MD | 3.87 | -0.26 | ||
| MAD | 4.67 | 2.08 | ||
| RMSD | 5.37 | 2.46 | ||