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.
M052X | M052X-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 0.69 | 0.0936 | 0.67 | 0.0677 |
2 | 0.59 | -0.0216 | 0.56 | -0.0561 |
3 | 0.79 | -0.1676 | 0.71 | -0.2546 |
4 | 2.83 | 0.0200 | 2.74 | -0.0765 |
5 | 0.69 | 0.0962 | 0.64 | 0.0463 |
6 | 0.69 | 0.0844 | 0.64 | 0.0400 |
7 | 0.99 | 0.0577 | 0.87 | -0.0683 |
8 | 1.27 | 0.0920 | 1.17 | -0.0038 |
9 | 1.45 | 0.1471 | 1.37 | 0.0636 |
10 | 1.31 | 0.0607 | 1.14 | -0.1137 |
11 | 2.78 | 0.1437 | 2.64 | 0.0050 |
12 | 2.90 | 0.1583 | 2.77 | 0.0332 |
13 | 3.41 | 0.1240 | 3.24 | -0.0465 |
14 | 3.29 | 0.2066 | 3.09 | 0.0030 |
15 | 5.30 | 0.3701 | 5.08 | 0.1523 |
MD | 0.10 | -0.01 | ||
MAD | 0.12 | 0.07 | ||
RMSD | 0.15 | 0.09 |