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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.97 | -4.8390 | 8.41 | -1.4028 |
| 2 | 5.81 | -3.8499 | 8.46 | -1.2048 |
| 3 | 6.14 | -5.2318 | 9.78 | -1.5872 |
| 4 | 4.95 | -4.0884 | 7.78 | -1.2573 |
| 5 | 5.81 | -2.9027 | 7.80 | -0.9107 |
| 6 | 7.23 | -3.6807 | 9.76 | -1.1491 |
| 7 | 7.37 | -5.6764 | 11.41 | -1.6391 |
| 8 | 7.24 | -4.6535 | 10.45 | -1.4404 |
| 9 | 7.37 | -6.1650 | 11.66 | -1.8728 |
| 10 | 5.43 | -5.9958 | 9.71 | -1.7227 |
| 11 | 5.63 | -7.3412 | 10.71 | -2.2550 |
| 12 | 6.05 | -6.7158 | 11.02 | -1.7465 |
| 13 | 6.28 | -4.9474 | 9.70 | -1.5274 |
| 14 | 4.92 | -5.2443 | 8.59 | -1.5721 |
| 15 | 5.03 | -10.0235 | 12.24 | -2.8134 |
| 16 | 0.99 | -1.3936 | 1.26 | -1.1239 |
| 17 | 8.11 | -2.5602 | 9.62 | -1.0514 |
| 18 | 3.73 | -2.6174 | 4.89 | -1.4598 |
| 19 | 10.81 | -4.0681 | 13.35 | -1.5275 |
| 20 | 5.71 | -4.9361 | 8.56 | -2.0897 |
| 21 | 6.20 | -3.9078 | 8.28 | -1.8340 |
| 22 | 4.58 | -4.5466 | 7.29 | -1.8436 |
| 23 | 6.33 | -4.1489 | 8.68 | -1.7958 |
| 24 | 5.87 | -3.9519 | 7.96 | -1.8598 |
| 25 | 11.53 | -7.7652 | 16.33 | -2.9737 |
| 26 | 0.89 | -8.7830 | 6.27 | -3.4003 |
| 27 | 7.79 | -7.4006 | 12.09 | -3.0965 |
| 28 | 18.90 | -7.1477 | 23.36 | -2.6884 |
| 29 | 15.90 | -7.5477 | 20.89 | -2.5649 |
| 30 | 18.34 | -9.6157 | 24.76 | -3.2020 |
| 31 | 16.94 | -8.4743 | 22.59 | -2.8170 |
| 32 | 20.92 | -6.6429 | 24.49 | -3.0672 |
| 33 | 27.95 | -11.6102 | 34.72 | -4.8408 |
| 34 | 20.25 | -12.1655 | 27.36 | -5.0617 |
| 35 | 35.63 | -15.8076 | 45.72 | -5.7236 |
| 36 | 34.95 | -12.1104 | 40.99 | -6.0710 |
| MD | -6.35 | -2.34 | ||
| MAD | 6.35 | 2.34 | ||
| RMSD | 7.06 | 2.67 | ||