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.
BMK | BMK-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 66.79 | 9.3477 | 66.79 | 9.3520 |
2 | 39.10 | 3.7615 | 40.73 | 5.3889 |
3 | 44.77 | 7.5165 | 46.24 | 8.9904 |
4 | 40.71 | 5.4273 | 44.09 | 8.8123 |
5 | 26.91 | 4.3402 | 29.00 | 6.4344 |
6 | 5.76 | 6.7656 | 5.04 | 6.0497 |
7 | -0.35 | -1.4280 | 0.28 | -0.8016 |
8 | 3.99 | -5.5063 | 4.34 | -5.1558 |
9 | 10.79 | 0.2874 | 12.28 | 1.7764 |
10 | 79.18 | 9.6154 | 83.01 | 13.4518 |
11 | 112.48 | 18.1189 | 112.58 | 18.2234 |
MD | 5.30 | 6.59 | ||
MAD | 6.56 | 7.68 | ||
RMSD | 8.01 | 9.03 |