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.
| TPSSh | TPSSh-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | -2.21 | -3.8293 | -2.19 | -3.8146 |
| 2 | 19.55 | -2.3275 | 19.45 | -2.4345 |
| 3 | 5.18 | -2.0228 | 5.21 | -1.9870 |
| 4 | 1.14 | 0.1451 | 0.97 | -0.0169 |
| 5 | 0.27 | -0.6551 | 0.68 | -0.2542 |
| 6 | 3.25 | 0.6268 | 2.93 | 0.3068 |
| 7 | 10.77 | -0.3824 | 10.64 | -0.5121 |
| 8 | 19.55 | -3.3535 | 19.76 | -3.1408 |
| 9 | 8.46 | 1.5216 | 8.16 | 1.2224 |
| 10 | 0.95 | -2.6346 | 2.26 | -1.3157 |
| 11 | -6.19 | -8.1036 | -1.76 | -3.6666 |
| 12 | 50.77 | 3.8184 | 50.14 | 3.1874 |
| 13 | 40.09 | 4.0463 | 39.36 | 3.3177 |
| 14 | 23.33 | -0.8733 | 23.26 | -0.9379 |
| 15 | 6.38 | -0.8788 | 6.54 | -0.7159 |
| 16 | 8.95 | -1.8637 | 8.96 | -1.8495 |
| 17 | 23.84 | -3.1406 | 24.40 | -2.5802 |
| 18 | 12.02 | 0.8590 | 11.78 | 0.6211 |
| 19 | 4.12 | -0.4751 | 4.14 | -0.4596 |
| 20 | 17.73 | -2.4990 | 17.65 | -2.5792 |
| 21 | 1.07 | 0.1309 | 0.95 | 0.0101 |
| 22 | 2.00 | -1.2319 | 2.10 | -1.1296 |
| 23 | 3.75 | -1.5115 | 3.92 | -1.3385 |
| 24 | 8.79 | -3.7299 | 8.88 | -3.6429 |
| 25 | 22.82 | -3.6684 | 22.92 | -3.5749 |
| 26 | 13.71 | -4.4496 | 13.63 | -4.5277 |
| 27 | 56.33 | -7.8377 | 56.85 | -7.3211 |
| 28 | 28.72 | -2.4956 | 28.80 | -2.4249 |
| 29 | 12.04 | 0.1387 | 12.03 | 0.1301 |
| 30 | 8.10 | -1.3971 | 7.93 | -1.5658 |
| 31 | 14.38 | 0.3325 | 14.83 | 0.7764 |
| 32 | 6.68 | -0.4241 | 6.54 | -0.5601 |
| 33 | 7.92 | 2.3040 | 6.73 | 1.1066 |
| 34 | 7.28 | 0.0174 | 7.30 | 0.0442 |
| MD | -1.35 | -1.22 | ||
| MAD | 2.17 | 1.86 | ||
| RMSD | 2.92 | 2.46 | ||