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.
| BHLYP | BHLYP-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 0.88 | 0.0471 | 0.76 | -0.0664 |
| 2 | 1.40 | -1.2038 | 1.93 | -0.6743 |
| 3 | 2.21 | -1.1589 | 2.61 | -0.7575 |
| 4 | 3.42 | -1.4538 | 3.98 | -0.8941 |
| 5 | 3.63 | -1.5476 | 4.26 | -0.9150 |
| 6 | 3.54 | -0.9325 | 3.79 | -0.6786 |
| 7 | 3.71 | -0.9659 | 4.02 | -0.6600 |
| 8 | 4.65 | -2.0396 | 5.47 | -1.2223 |
| 9 | 4.71 | -2.0405 | 5.61 | -1.1381 |
| 10 | 4.68 | -1.3991 | 5.31 | -0.7679 |
| 11 | 4.66 | -1.3853 | 5.28 | -0.7747 |
| 12 | 4.94 | -1.2302 | 5.13 | -1.0350 |
| 13 | 5.26 | -1.4939 | 6.08 | -0.6681 |
| 14 | 5.28 | -1.4337 | 5.88 | -0.8298 |
| 15 | 0.21 | -0.0568 | 0.08 | -0.1888 |
| 16 | 8.65 | 2.7296 | 6.61 | 0.6949 |
| 17 | 7.35 | 2.0565 | 5.52 | 0.2324 |
| MD | -0.79 | -0.61 | ||
| MAD | 1.36 | 0.72 | ||
| RMSD | 1.51 | 0.78 | ||