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 | 312.07 | -2.8263 | 312.07 | -2.8263 |
| 2 | 134.92 | 11.6244 | 134.92 | 11.6244 |
| 3 | 209.56 | -5.3440 | 209.56 | -5.3440 |
| 4 | 186.73 | -3.6738 | 186.73 | -3.6738 |
| 5 | 257.88 | -1.7200 | 257.88 | -1.7200 |
| 6 | 331.04 | -4.2559 | 331.04 | -4.2559 |
| 7 | 316.67 | 2.8713 | 316.67 | 2.8713 |
| 8 | 404.37 | 2.6715 | 404.37 | 2.6715 |
| 9 | 129.73 | 11.2275 | 129.73 | 11.2275 |
| 10 | 177.91 | 1.6052 | 177.91 | 1.6052 |
| 11 | 133.85 | -4.1537 | 133.85 | -4.1537 |
| 12 | 184.05 | -3.9454 | 184.05 | -3.9454 |
| 13 | 234.47 | -7.4296 | 234.47 | -7.4296 |
| 14 | 242.08 | 3.0790 | 242.08 | 3.0790 |
| 15 | 301.74 | 2.6380 | 301.74 | 2.6380 |
| 16 | 301.85 | 5.5123 | 301.85 | 5.5119 |
| 17 | 241.15 | 5.4617 | 241.15 | 5.4616 |
| 18 | 303.00 | 2.0798 | 303.00 | 2.0798 |
| 19 | 296.33 | 3.6868 | 296.33 | 3.6868 |
| 20 | 373.96 | 2.6465 | 373.96 | 2.6465 |
| 21 | 241.59 | -13.7993 | 241.59 | -13.8002 |
| 22 | 231.65 | -2.4595 | 231.65 | -2.4595 |
| 23 | 224.46 | -1.9020 | 224.46 | -1.9020 |
| 24 | 221.13 | -6.6876 | 221.13 | -6.6889 |
| 25 | 241.04 | 1.7359 | 241.04 | 1.7359 |
| 26 | 295.86 | 1.3968 | 295.86 | 1.3968 |
| 27 | 266.43 | 1.8491 | 266.43 | 1.8481 |
| 28 | 241.35 | -2.3552 | 241.35 | -2.3565 |
| 29 | 334.43 | 11.4467 | 334.43 | 11.4467 |
| 30 | 388.93 | 29.5644 | 388.93 | 29.5644 |
| 31 | 288.92 | 11.1967 | 288.92 | 11.1967 |
| 32 | 242.48 | -0.3705 | 242.48 | -0.3705 |
| 33 | 220.79 | 5.0523 | 220.79 | 5.0523 |
| 34 | 269.83 | 4.7427 | 269.83 | 4.7428 |
| 35 | 298.63 | 6.9340 | 298.63 | 6.9340 |
| 36 | 267.99 | 6.8331 | 267.99 | 6.8331 |
| MD | 2.08 | 2.08 | ||
| MAD | 5.47 | 5.47 | ||
| RMSD | 7.59 | 7.59 | ||