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 | -5.26 | -4.2994 | -5.12 | -4.1595 |
2 | -12.67 | -10.6410 | -12.68 | -10.6457 |
3 | -4.12 | -1.5750 | -4.09 | -1.5400 |
4 | -0.09 | 3.7870 | -0.01 | 3.8656 |
5 | 4.09 | 11.1047 | 4.09 | 11.1043 |
6 | -12.95 | -2.9933 | -12.98 | -3.0174 |
7 | -20.47 | -0.3353 | -20.55 | -0.4195 |
8 | -29.83 | -4.4623 | -29.86 | -4.4851 |
9 | -38.95 | -12.5286 | -38.95 | -12.5286 |
10 | -23.30 | 3.5465 | -23.31 | 3.5449 |
11 | -42.29 | -15.9565 | -42.28 | -15.9540 |
12 | -33.87 | -4.6351 | -33.87 | -4.6401 |
13 | -31.47 | 1.2650 | -31.53 | 1.2042 |
14 | -26.64 | 7.2726 | -26.64 | 7.2673 |
15 | -40.26 | -1.3943 | -40.26 | -1.3945 |
16 | -43.72 | 3.3571 | -43.73 | 3.3539 |
17 | -50.44 | -2.0249 | -50.45 | -2.0295 |
18 | -76.06 | -15.5939 | -76.06 | -15.5934 |
19 | -64.25 | 0.5342 | -64.25 | 0.5337 |
20 | -68.16 | 0.5587 | -68.16 | 0.5591 |
21 | -95.33 | -14.5884 | -95.33 | -14.5879 |
22 | -111.99 | -2.9320 | -112.02 | -2.9622 |
23 | -141.86 | -7.5677 | -141.86 | -7.5677 |
24 | -154.26 | -2.6910 | -154.45 | -2.8809 |
25 | -218.50 | -5.8050 | -218.50 | -5.8049 |
MD | -3.14 | -3.15 | ||
MAD | 5.66 | 5.67 | ||
RMSD | 7.43 | 7.44 |