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 | 0.89 | -0.4025 | 0.93 | -0.3572 |
2 | 3.40 | 0.9830 | 3.43 | 1.0116 |
3 | 1.28 | -0.1206 | 1.32 | -0.0805 |
4 | 0.46 | -0.3932 | 0.50 | -0.3533 |
5 | 0.65 | -0.5112 | 0.69 | -0.4655 |
6 | 0.97 | -0.4531 | 1.01 | -0.4063 |
7 | 0.41 | -0.2774 | 0.44 | -0.2474 |
8 | 1.30 | -0.0229 | 1.36 | 0.0406 |
9 | 0.00 | -0.6801 | 0.06 | -0.6225 |
10 | 0.07 | -0.3746 | 0.10 | -0.3391 |
11 | 0.41 | -0.3891 | 0.45 | -0.3487 |
12 | 0.58 | -0.4557 | 0.63 | -0.4138 |
13 | 0.86 | -0.4320 | 0.90 | -0.3899 |
14 | 0.13 | -0.5720 | 0.18 | -0.5156 |
15 | 1.22 | -0.0821 | 1.26 | -0.0421 |
16 | 1.58 | -0.1172 | 1.62 | -0.0796 |
17 | 0.64 | -0.4983 | 0.69 | -0.4506 |
18 | 1.77 | -0.4308 | 1.82 | -0.3838 |
19 | 1.57 | -0.5043 | 1.62 | -0.4544 |
20 | 1.00 | -0.6393 | 1.05 | -0.5870 |
21 | 3.78 | 0.9751 | 3.81 | 1.0113 |
22 | 0.16 | -0.4188 | 0.20 | -0.3804 |
23 | 0.47 | -0.2082 | 0.49 | -0.1852 |
24 | 0.08 | -0.4162 | 0.12 | -0.3754 |
25 | 1.27 | 0.0300 | 1.29 | 0.0515 |
26 | 1.21 | -0.0322 | 1.23 | -0.0091 |
27 | 0.29 | -0.5539 | 0.31 | -0.5268 |
28 | 3.92 | 0.6322 | 3.95 | 0.6585 |
MD | -0.23 | -0.19 | ||
MAD | 0.41 | 0.39 | ||
RMSD | 0.48 | 0.46 |