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) 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 | 4.69 | -0.3237 | 4.81 | -0.1956 |
2 | 15.65 | -0.1540 | 15.99 | 0.1853 |
3 | 26.50 | -0.9031 | 27.26 | -0.1432 |
4 | 34.21 | -1.6908 | 35.27 | -0.6293 |
5 | 45.69 | -0.3139 | 47.58 | 1.5833 |
6 | 45.26 | -0.5410 | 47.08 | 1.2780 |
7 | 43.57 | -1.7343 | 45.12 | -0.1804 |
8 | 42.38 | -1.9236 | 43.58 | -0.7245 |
9 | 70.89 | -1.7105 | 74.23 | 1.6337 |
10 | 70.92 | -1.6753 | 74.26 | 1.6577 |
11 | 182.93 | -17.1707 | 192.42 | -7.6800 |
12 | 203.37 | -9.2340 | 215.03 | 2.4251 |
13 | 197.88 | -17.1215 | 209.38 | -5.6163 |
14 | 199.24 | -18.6610 | 210.62 | -7.2775 |
15 | 34.83 | 1.3341 | 34.99 | 1.4899 |
16 | 56.96 | 0.0636 | 57.35 | 0.4494 |
17 | 76.27 | -0.2271 | 76.94 | 0.4396 |
18 | 114.56 | -3.2357 | 116.98 | -0.8183 |
19 | 113.25 | -1.6530 | 114.96 | 0.0580 |
20 | 26.56 | -0.0407 | 26.61 | 0.0148 |
21 | 47.89 | -0.5123 | 48.11 | -0.2898 |
22 | 66.27 | -1.3285 | 66.90 | -0.7024 |
23 | 83.91 | -0.8889 | 84.94 | 0.1424 |
24 | 85.50 | 0.6976 | 86.66 | 1.8573 |
25 | 101.96 | 1.2625 | 103.58 | 2.8804 |
26 | 116.49 | 0.7930 | 118.93 | 3.2305 |
27 | 34.30 | 5.8035 | 34.67 | 6.1659 |
MD | -2.63 | 0.05 | ||
MAD | 3.37 | 1.84 | ||
RMSD | 6.36 | 2.88 |