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.
| LC-ωPBE | LC-ωPBE-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.47 | -0.5435 | 5.00 | -0.0080 |
| 2 | 14.17 | -1.6252 | 15.86 | 0.0605 |
| 3 | 25.47 | -1.9339 | 28.04 | 0.6445 |
| 4 | 33.75 | -2.1484 | 36.99 | 1.0927 |
| 5 | 40.61 | -5.3878 | 47.03 | 1.0306 |
| 6 | 40.80 | -4.9977 | 46.71 | 0.9053 |
| 7 | 41.57 | -3.7268 | 46.42 | 1.1156 |
| 8 | 41.95 | -2.3519 | 45.72 | 1.4199 |
| 9 | 64.71 | -7.8863 | 74.11 | 1.5052 |
| 10 | 64.71 | -7.8897 | 74.10 | 1.5017 |
| 11 | 179.68 | -20.4247 | 203.24 | 3.1400 |
| 12 | 179.89 | -32.7054 | 210.99 | -1.6089 |
| 13 | 181.40 | -33.5951 | 211.39 | -3.6127 |
| 14 | 184.27 | -33.6299 | 213.42 | -4.4808 |
| 15 | 35.32 | 1.8211 | 35.88 | 2.3784 |
| 16 | 58.38 | 1.4839 | 59.59 | 2.6862 |
| 17 | 77.26 | 0.7619 | 79.21 | 2.7079 |
| 18 | 113.62 | -4.1805 | 120.38 | 2.5758 |
| 19 | 113.32 | -1.5761 | 118.16 | 3.2630 |
| 20 | 27.85 | 1.2542 | 28.23 | 1.6314 |
| 21 | 49.41 | 1.0054 | 50.33 | 1.9301 |
| 22 | 67.56 | -0.0428 | 69.50 | 1.9049 |
| 23 | 82.37 | -2.4283 | 86.52 | 1.7190 |
| 24 | 82.67 | -2.1341 | 87.30 | 2.5036 |
| 25 | 96.47 | -4.2326 | 103.29 | 2.5916 |
| 26 | 109.97 | -5.7310 | 118.31 | 2.6096 |
| 27 | 23.53 | -4.9694 | 25.58 | -2.9197 |
| MD | -6.59 | 1.05 | ||
| MAD | 7.05 | 1.98 | ||
| RMSD | 12.28 | 2.24 | ||