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.
M05 | M05-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 71.66 | 14.2209 | 71.66 | 14.2221 |
2 | 38.56 | 3.2184 | 39.10 | 3.7592 |
3 | 45.62 | 8.3652 | 46.05 | 8.8003 |
4 | 37.86 | 2.5830 | 39.08 | 3.7965 |
5 | 24.67 | 2.1007 | 25.39 | 2.8193 |
6 | 7.10 | 8.1128 | 6.92 | 7.9271 |
7 | 1.55 | 0.4678 | 1.90 | 0.8151 |
8 | 5.46 | -4.0365 | 5.53 | -3.9711 |
9 | 10.82 | 0.3195 | 11.29 | 0.7899 |
10 | 72.31 | 2.7459 | 73.38 | 3.8200 |
11 | 123.54 | 29.1766 | 123.58 | 29.2240 |
MD | 6.12 | 6.55 | ||
MAD | 6.85 | 7.27 | ||
RMSD | 10.60 | 10.72 |