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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 4.96 | -0.0483 | 5.54 | 0.5333 |
| 2 | 15.21 | -0.5930 | 17.05 | 1.2484 |
| 3 | 26.89 | -0.5130 | 29.66 | 2.2625 |
| 4 | 35.57 | -0.3333 | 39.05 | 3.1478 |
| 5 | 43.32 | -2.6758 | 50.24 | 4.2393 |
| 6 | 43.40 | -2.4021 | 49.74 | 3.9395 |
| 7 | 44.05 | -1.2481 | 49.25 | 3.9512 |
| 8 | 44.18 | -0.1240 | 48.24 | 3.9357 |
| 9 | 68.70 | -3.9007 | 78.73 | 6.1296 |
| 10 | 68.66 | -3.9416 | 78.69 | 6.0913 |
| 11 | 190.01 | -10.0866 | 215.12 | 15.0168 |
| 12 | 192.28 | -20.3187 | 225.43 | 12.8330 |
| 13 | 193.58 | -21.4216 | 225.54 | 10.5350 |
| 14 | 196.05 | -21.8518 | 227.10 | 9.2026 |
| 15 | 34.54 | 1.0448 | 35.14 | 1.6449 |
| 16 | 58.39 | 1.4925 | 59.68 | 2.7815 |
| 17 | 78.08 | 1.5846 | 80.17 | 3.6672 |
| 18 | 116.63 | -1.1658 | 123.86 | 6.0644 |
| 19 | 115.26 | 0.3605 | 120.44 | 5.5404 |
| 20 | 26.94 | 0.3366 | 27.35 | 0.7511 |
| 21 | 49.14 | 0.7354 | 50.14 | 1.7401 |
| 22 | 67.70 | 0.0976 | 69.79 | 2.1892 |
| 23 | 83.05 | -1.7509 | 87.54 | 2.7448 |
| 24 | 83.31 | -1.4921 | 88.32 | 3.5245 |
| 25 | 97.63 | -3.0735 | 105.03 | 4.3350 |
| 26 | 111.74 | -3.9556 | 120.73 | 5.0284 |
| 27 | 29.66 | 1.1649 | 31.90 | 3.4003 |
| MD | -3.48 | 4.68 | ||
| MAD | 3.99 | 4.68 | ||
| RMSD | 7.54 | 5.83 | ||