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 | 41.95 | 1.3610 | 43.15 | 2.5630 |
2 | 16.66 | 4.9831 | 16.62 | 4.9375 |
3 | 35.48 | 0.5371 | 35.37 | 0.4313 |
4 | 32.23 | 6.3405 | 31.92 | 6.0331 |
5 | 18.75 | -0.0398 | 19.29 | 0.5036 |
6 | 18.23 | -0.0689 | 17.20 | -1.1014 |
7 | 22.08 | -0.2264 | 22.32 | 0.0092 |
8 | 6.90 | -1.0108 | 6.87 | -1.0389 |
9 | 42.87 | 4.7355 | 42.82 | 4.6870 |
10 | -0.61 | -1.5726 | -0.52 | -1.4797 |
11 | 28.62 | -6.4561 | 28.60 | -6.4829 |
12 | 4.86 | -0.3355 | 5.02 | -0.1826 |
13 | -11.63 | -15.4985 | -11.60 | -15.4699 |
14 | 27.13 | 4.5450 | 27.00 | 4.4081 |
15 | 12.21 | 1.1364 | 12.36 | 1.2862 |
16 | 23.39 | -2.6856 | 23.52 | -2.5628 |
17 | 18.97 | 1.9520 | 19.06 | 2.0373 |
18 | 4.05 | -0.4717 | 3.89 | -0.6300 |
19 | 10.80 | -2.5845 | 10.79 | -2.5864 |
20 | 1.89 | 1.4125 | 2.92 | 2.4449 |
21 | 30.43 | 2.8186 | 30.49 | 2.8823 |
22 | 16.09 | 0.0428 | 16.35 | 0.2961 |
MD | -0.05 | 0.04 | ||
MAD | 2.76 | 2.91 | ||
RMSD | 4.40 | 4.42 |