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 | -45.79 | -1.9921 | -45.89 | -2.0895 |
2 | -61.01 | -1.7054 | -61.07 | -1.7716 |
3 | -28.11 | 1.8947 | -28.21 | 1.7922 |
4 | -30.85 | 2.2484 | -30.91 | 2.1881 |
5 | -36.21 | 0.2860 | -36.37 | 0.1347 |
6 | -47.06 | 1.1441 | -47.15 | 1.0546 |
7 | -10.32 | 4.0775 | -10.54 | 3.8588 |
8 | -12.22 | 3.9803 | -12.44 | 3.7626 |
9 | -13.07 | 4.1282 | -13.32 | 3.8785 |
10 | -15.17 | 4.0327 | -15.41 | 3.7877 |
11 | -29.40 | 2.1967 | -29.68 | 1.9237 |
12 | -29.95 | 2.1501 | -30.22 | 1.8766 |
13 | -31.81 | 2.2881 | -32.12 | 1.9843 |
14 | -32.28 | 2.1237 | -32.58 | 1.8248 |
MD | 1.92 | 1.73 | ||
MAD | 2.45 | 2.28 | ||
RMSD | 2.70 | 2.53 |