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), 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 | 5.07 | 0.0608 | 5.14 | 0.1293 |
| 2 | 16.93 | 1.1268 | 17.10 | 1.3019 |
| 3 | 30.03 | 2.6329 | 30.44 | 3.0388 |
| 4 | 39.39 | 3.4925 | 40.06 | 4.1626 |
| 5 | 49.39 | 3.3923 | 50.47 | 4.4697 |
| 6 | 49.35 | 3.5457 | 50.33 | 4.5297 |
| 7 | 49.14 | 3.8444 | 50.06 | 4.7605 |
| 8 | 48.89 | 4.5884 | 49.68 | 5.3763 |
| 9 | 78.29 | 5.6881 | 80.27 | 7.6737 |
| 10 | 78.24 | 5.6439 | 80.23 | 7.6304 |
| 11 | 210.30 | 10.2031 | 217.11 | 17.0100 |
| 12 | 220.29 | 7.6888 | 227.60 | 14.9968 |
| 13 | 219.89 | 4.8883 | 227.46 | 12.4620 |
| 14 | 221.53 | 3.6319 | 229.19 | 11.2905 |
| 15 | 36.78 | 3.2802 | 36.85 | 3.3509 |
| 16 | 62.75 | 5.8499 | 62.96 | 6.0580 |
| 17 | 81.85 | 5.3497 | 82.25 | 5.7457 |
| 18 | 123.16 | 5.3608 | 124.75 | 6.9483 |
| 19 | 120.32 | 5.4244 | 121.43 | 6.5347 |
| 20 | 32.71 | 6.1104 | 32.73 | 6.1302 |
| 21 | 56.41 | 8.0068 | 56.53 | 8.1321 |
| 22 | 75.54 | 7.9433 | 75.92 | 8.3163 |
| 23 | 92.57 | 7.7683 | 93.11 | 8.3057 |
| 24 | 94.21 | 9.4141 | 94.73 | 9.9282 |
| 25 | 109.44 | 8.7435 | 110.26 | 9.5586 |
| 26 | 125.15 | 9.4469 | 126.47 | 10.7746 |
| 27 | 13.97 | -14.5345 | 14.03 | -14.4677 |
| MD | 4.76 | 6.45 | ||
| MAD | 5.84 | 7.52 | ||
| RMSD | 6.57 | 8.53 | ||