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 | 170.76 | 2.9552 | 170.85 | 3.0510 |
| 2 | 200.50 | 7.0980 | 200.72 | 7.3236 |
| 3 | 217.86 | 8.1553 | 218.09 | 8.3864 |
| 4 | 228.74 | 9.0363 | 228.97 | 9.2722 |
| 5 | 213.21 | 1.3069 | 213.24 | 1.3361 |
| 6 | 173.09 | 1.4900 | 173.11 | 1.5068 |
| 7 | 160.09 | 2.6949 | 160.18 | 2.7770 |
| 8 | 156.86 | 0.0568 | 157.05 | 0.2477 |
| 9 | 196.07 | 3.3735 | 196.39 | 3.6865 |
| 10 | 175.40 | 1.2026 | 175.48 | 1.2757 |
| 11 | 137.78 | -0.0210 | 137.81 | 0.0070 |
| 12 | 104.53 | -1.7670 | 104.53 | -1.7668 |
| MD | 2.97 | 3.09 | ||
| MAD | 3.26 | 3.39 | ||
| RMSD | 4.42 | 4.56 | ||