All results were obtained with the aug-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 | 4.63 | -0.3830 | 5.21 | 0.2017 |
| 2 | 14.43 | -1.3730 | 16.26 | 0.4623 |
| 3 | 26.30 | -1.1037 | 29.20 | 1.7985 |
| 4 | 34.98 | -0.9168 | 38.55 | 2.6522 |
| 5 | 41.20 | -4.8013 | 48.38 | 2.3771 |
| 6 | 41.62 | -4.1774 | 48.34 | 2.5450 |
| 7 | 42.88 | -2.4156 | 48.30 | 2.9998 |
| 8 | 43.38 | -0.9168 | 47.51 | 3.2122 |
| 9 | 66.32 | -6.2815 | 76.92 | 4.3224 |
| 10 | 66.29 | -6.3060 | 76.89 | 4.2937 |
| 11 | 186.77 | -13.3314 | 212.47 | 12.3685 |
| 12 | 182.98 | -29.6196 | 218.02 | 5.4232 |
| 13 | 185.61 | -29.3927 | 219.11 | 4.1087 |
| 14 | 188.99 | -28.9093 | 221.39 | 3.4925 |
| 15 | 35.24 | 1.7354 | 35.89 | 2.3889 |
| 16 | 58.74 | 1.8368 | 60.12 | 3.2198 |
| 17 | 78.01 | 1.5129 | 80.21 | 3.7148 |
| 18 | 115.40 | -2.3960 | 122.86 | 5.0650 |
| 19 | 114.62 | -0.2847 | 119.96 | 5.0628 |
| 20 | 27.93 | 1.3266 | 28.35 | 1.7497 |
| 21 | 49.91 | 1.5121 | 50.95 | 2.5471 |
| 22 | 68.37 | 0.7718 | 70.55 | 2.9510 |
| 23 | 82.64 | -2.1563 | 87.35 | 2.5536 |
| 24 | 82.98 | -1.8197 | 88.35 | 3.5461 |
| 25 | 96.63 | -4.0750 | 104.32 | 3.6166 |
| 26 | 110.60 | -5.0994 | 120.06 | 4.3565 |
| 27 | 22.30 | -6.1997 | 24.61 | -3.8912 |
| MD | -5.31 | 3.23 | ||
| MAD | 5.95 | 3.52 | ||
| RMSD | 10.53 | 4.11 | ||