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 | -2.73 | -4.3474 | -2.72 | -4.3377 |
| 2 | 19.71 | -2.1684 | 19.62 | -2.2550 |
| 3 | 5.84 | -1.3628 | 5.88 | -1.3188 |
| 4 | 1.11 | 0.1241 | 0.95 | -0.0353 |
| 5 | 0.21 | -0.7214 | 0.62 | -0.3121 |
| 6 | 3.30 | 0.6779 | 2.97 | 0.3522 |
| 7 | 11.70 | 0.5458 | 11.53 | 0.3770 |
| 8 | 18.88 | -4.0164 | 19.20 | -3.7024 |
| 9 | 8.75 | 1.8123 | 8.44 | 1.4956 |
| 10 | 0.88 | -2.7003 | 2.22 | -1.3650 |
| 11 | -6.33 | -8.2363 | -1.82 | -3.7346 |
| 12 | 51.35 | 4.4016 | 50.63 | 3.6756 |
| 13 | 39.71 | 3.6723 | 38.99 | 2.9528 |
| 14 | 23.50 | -0.7010 | 23.43 | -0.7716 |
| 15 | 6.11 | -1.1483 | 6.30 | -0.9610 |
| 16 | 9.71 | -1.1029 | 9.72 | -1.0908 |
| 17 | 23.04 | -3.9410 | 23.64 | -3.3422 |
| 18 | 11.89 | 0.7295 | 11.68 | 0.5176 |
| 19 | 3.87 | -0.7288 | 3.88 | -0.7159 |
| 20 | 17.30 | -2.9318 | 17.22 | -3.0068 |
| 21 | 1.06 | 0.1182 | 0.93 | -0.0149 |
| 22 | 1.70 | -1.5293 | 1.81 | -1.4189 |
| 23 | 3.45 | -1.8075 | 3.63 | -1.6306 |
| 24 | 8.22 | -4.2994 | 8.35 | -4.1692 |
| 25 | 22.79 | -3.7004 | 22.91 | -3.5779 |
| 26 | 12.93 | -5.2300 | 12.87 | -5.2894 |
| 27 | 53.41 | -10.7589 | 53.96 | -10.2117 |
| 28 | 29.02 | -2.2004 | 29.11 | -2.1087 |
| 29 | 10.71 | -1.1901 | 10.75 | -1.1477 |
| 30 | 7.58 | -1.9165 | 7.43 | -2.0659 |
| 31 | 13.19 | -0.8605 | 13.74 | -0.3064 |
| 32 | 5.50 | -1.6000 | 5.34 | -1.7598 |
| 33 | 7.30 | 1.6777 | 6.13 | 0.5095 |
| 34 | 7.38 | 0.1152 | 7.39 | 0.1312 |
| MD | -1.63 | -1.49 | ||
| MAD | 2.44 | 2.08 | ||
| RMSD | 3.34 | 2.89 | ||