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), root mean square (RMSD),
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
| M06HF | M06HF-D3 | |||
|---|---|---|---|---|
| # | Result | Res. - Ref. | Result | Res. - Ref. |
| 1 | 7.76 | -2.0549 | 8.34 | -1.4661 |
| 2 | 7.50 | -2.1568 | 8.00 | -1.6565 |
| 3 | 9.55 | -1.8228 | 10.13 | -1.2362 |
| 4 | 6.90 | -2.1408 | 7.43 | -1.6134 |
| 5 | 7.05 | -1.6600 | 7.47 | -1.2429 |
| 6 | 7.58 | -3.3256 | 8.13 | -2.7761 |
| 7 | 10.38 | -2.6669 | 11.16 | -1.8950 |
| 8 | 9.13 | -2.7579 | 9.78 | -2.1061 |
| 9 | 11.40 | -2.1326 | 12.17 | -1.3566 |
| 10 | 8.55 | -2.8777 | 9.35 | -2.0783 |
| 11 | 10.56 | -2.4150 | 11.42 | -1.5529 |
| 12 | 10.21 | -2.5604 | 11.07 | -1.6956 |
| 13 | 8.25 | -2.9815 | 8.94 | -2.2908 |
| 14 | 6.72 | -3.4398 | 7.52 | -2.6362 |
| 15 | 12.40 | -2.6482 | 13.62 | -1.4350 |
| 16 | -0.64 | -3.0245 | -0.49 | -2.8719 |
| 17 | 7.82 | -2.8491 | 8.17 | -2.5020 |
| 18 | 2.85 | -3.4961 | 3.19 | -3.1600 |
| 19 | 11.74 | -3.1441 | 12.30 | -2.5835 |
| 20 | 6.99 | -3.6619 | 7.59 | -3.0627 |
| 21 | 5.71 | -4.3951 | 6.26 | -3.8483 |
| 22 | 4.94 | -4.1864 | 5.54 | -3.5869 |
| 23 | 6.06 | -4.4165 | 6.64 | -3.8379 |
| 24 | 5.33 | -4.4880 | 5.89 | -3.9343 |
| 25 | 12.46 | -6.8406 | 13.65 | -5.6489 |
| 26 | 3.20 | -6.4679 | 4.59 | -5.0837 |
| 27 | 7.95 | -7.2383 | 9.13 | -6.0596 |
| 28 | 19.72 | -6.3291 | 20.85 | -5.1967 |
| 29 | 17.24 | -6.2111 | 18.45 | -5.0017 |
| 30 | 20.77 | -7.1869 | 22.42 | -5.5368 |
| 31 | 18.83 | -6.5814 | 20.22 | -5.1921 |
| 32 | 19.46 | -8.1042 | 20.47 | -7.0881 |
| 33 | 29.73 | -9.8292 | 31.44 | -8.1220 |
| 34 | 22.17 | -10.2521 | 23.94 | -8.4848 |
| 35 | 41.01 | -10.4323 | 43.49 | -7.9465 |
| 36 | 33.69 | -13.3657 | 35.60 | -11.4571 |
| MD | -4.73 | -3.81 | ||
| MAD | 4.73 | 3.81 | ||
| RMSD | 5.52 | 4.53 | ||