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) and root mean square (RMSD) deviations are shown.
The results were published in: Goerigk, L.; Grimme, S. Phys. Chem. Chem. Phys. 2011, DOI: 10.1039/C0CP02984J.
M06 | M06-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.31 | 0.0176 | 1.42 | 0.1334 |
2 | 3.10 | 0.6758 | 3.23 | 0.8094 |
3 | 1.22 | -0.1770 | 1.33 | -0.0694 |
4 | 0.28 | -0.5659 | 0.36 | -0.4890 |
5 | 0.54 | -0.6191 | 0.63 | -0.5344 |
6 | 1.12 | -0.3000 | 1.22 | -0.1996 |
7 | 1.06 | 0.3737 | 1.17 | 0.4797 |
8 | 1.18 | -0.1369 | 1.37 | 0.0517 |
9 | 0.48 | -0.1971 | 0.59 | -0.0891 |
10 | -0.02 | -0.4555 | 0.13 | -0.3088 |
11 | 0.16 | -0.6413 | 0.29 | -0.5079 |
12 | 0.36 | -0.6819 | 0.48 | -0.5591 |
13 | 0.91 | -0.3849 | 1.01 | -0.2799 |
14 | 0.43 | -0.2745 | 0.54 | -0.1614 |
15 | 1.52 | 0.2174 | 1.65 | 0.3455 |
16 | 1.20 | -0.4953 | 1.29 | -0.4103 |
17 | 0.68 | -0.4600 | 0.79 | -0.3540 |
18 | 1.74 | -0.4649 | 1.82 | -0.3767 |
19 | 1.44 | -0.6262 | 1.54 | -0.5322 |
20 | 0.92 | -0.7217 | 1.02 | -0.6224 |
21 | 3.59 | 0.7893 | 3.74 | 0.9382 |
22 | -0.06 | -0.6364 | 0.03 | -0.5450 |
23 | 0.67 | -0.0145 | 0.76 | 0.0775 |
24 | 0.15 | -0.3526 | 0.23 | -0.2656 |
25 | 1.04 | -0.2016 | 1.13 | -0.1126 |
26 | 1.08 | -0.1594 | 1.19 | -0.0476 |
27 | 0.29 | -0.5470 | 0.41 | -0.4275 |
28 | 4.24 | 0.9487 | 4.36 | 1.0716 |
MD | -0.22 | -0.11 | ||
MAD | 0.43 | 0.39 | ||
RMSD | 0.49 | 0.47 |