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 | -46.69 | -2.8860 | -46.97 | -3.1721 |
2 | -63.52 | -4.2188 | -63.72 | -4.4164 |
3 | -29.06 | 0.9402 | -29.37 | 0.6285 |
4 | -33.05 | 0.0459 | -33.26 | -0.1650 |
5 | -37.96 | -1.4625 | -38.40 | -1.8994 |
6 | -50.54 | -2.3375 | -50.82 | -2.6205 |
7 | -12.03 | 2.3692 | -12.67 | 1.7275 |
8 | -13.93 | 2.2682 | -14.49 | 1.7067 |
9 | -14.87 | 2.3346 | -15.58 | 1.6230 |
10 | -17.02 | 2.1759 | -17.64 | 1.5574 |
11 | -30.95 | 0.6452 | -31.69 | -0.0931 |
12 | -31.39 | 0.7125 | -32.08 | 0.0210 |
13 | -33.41 | 0.6869 | -34.22 | -0.1200 |
14 | -33.76 | 0.6443 | -34.51 | -0.1111 |
MD | 0.14 | -0.38 | ||
MAD | 1.69 | 1.42 | ||
RMSD | 2.02 | 1.92 |