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.
M062x | M062x-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 313.01 | -1.8861 | 313.01 | -1.8861 |
2 | 125.15 | 1.8477 | 125.15 | 1.8477 |
3 | 208.81 | -6.0923 | 208.81 | -6.0923 |
4 | 191.76 | 1.3573 | 191.76 | 1.3573 |
5 | 261.03 | 1.4307 | 261.03 | 1.4307 |
6 | 335.50 | 0.1972 | 335.50 | 0.1972 |
7 | 315.72 | 1.9200 | 315.72 | 1.9200 |
8 | 403.84 | 2.1446 | 403.84 | 2.1446 |
9 | 118.68 | 0.1821 | 118.68 | 0.1821 |
10 | 179.07 | 2.7721 | 179.07 | 2.7721 |
11 | 133.46 | -4.5413 | 133.46 | -4.5413 |
12 | 184.09 | -3.9111 | 184.09 | -3.9111 |
13 | 237.97 | -3.9302 | 237.97 | -3.9302 |
14 | 240.57 | 1.5669 | 240.57 | 1.5669 |
15 | 299.81 | 0.7111 | 299.81 | 0.7111 |
16 | 294.86 | -1.4794 | 294.86 | -1.4795 |
17 | 236.08 | 0.3899 | 236.08 | 0.3899 |
18 | 302.27 | 1.3504 | 302.27 | 1.3504 |
19 | 291.80 | -0.8488 | 291.80 | -0.8489 |
20 | 369.76 | -1.5472 | 369.76 | -1.5472 |
21 | 249.26 | -6.1274 | 249.26 | -6.1275 |
22 | 233.06 | -1.0469 | 233.06 | -1.0469 |
23 | 225.90 | -0.4654 | 225.90 | -0.4654 |
24 | 224.95 | -2.8693 | 224.95 | -2.8696 |
25 | 239.51 | 0.2085 | 239.51 | 0.2085 |
26 | 294.33 | -0.1288 | 294.33 | -0.1288 |
27 | 260.30 | -4.2852 | 260.30 | -4.2856 |
28 | 238.33 | -5.3747 | 238.33 | -5.3750 |
29 | 324.86 | 1.8691 | 324.86 | 1.8691 |
30 | 370.89 | 11.5244 | 370.89 | 11.5244 |
31 | 285.93 | 8.1993 | 285.93 | 8.1993 |
32 | 240.19 | -2.6597 | 240.19 | -2.6597 |
33 | 219.32 | 3.5852 | 219.32 | 3.5852 |
34 | 265.41 | 0.3274 | 265.41 | 0.3274 |
35 | 293.10 | 1.4057 | 293.10 | 1.4057 |
36 | 260.69 | -0.4676 | 260.69 | -0.4676 |
MD | -0.13 | -0.13 | ||
MAD | 2.52 | 2.52 | ||
RMSD | 3.52 | 3.52 |