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.
PBE0 | PBE0-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 70.02 | 12.5833 | 70.03 | 12.5852 |
2 | 41.59 | 6.2541 | 42.47 | 7.1333 |
3 | 48.24 | 10.9856 | 48.94 | 11.6858 |
4 | 39.03 | 3.7461 | 40.90 | 5.6228 |
5 | 30.31 | 7.7385 | 31.45 | 8.8818 |
6 | 10.47 | 11.4807 | 10.17 | 11.1831 |
7 | 1.11 | 0.0302 | 1.60 | 0.5202 |
8 | 5.41 | -4.0907 | 5.50 | -3.9977 |
9 | 13.58 | 3.0774 | 14.30 | 3.8038 |
10 | 74.29 | 4.7295 | 75.98 | 6.4228 |
11 | 107.67 | 13.3111 | 107.75 | 13.3897 |
MD | 6.35 | 7.02 | ||
MAD | 7.09 | 7.75 | ||
RMSD | 8.26 | 8.70 |