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.
BOP | BOP-D3 | |||
---|---|---|---|---|
# | Result | Res. - Ref. | Result | Res. - Ref. |
1 | 1.96 | 2.9643 | 2.72 | 3.7199 |
2 | -53.30 | -39.9982 | -42.77 | -29.4691 |
3 | -1.81 | 12.4916 | -1.88 | 12.4187 |
4 | 21.71 | 40.9097 | -5.28 | 13.9234 |
5 | 14.63 | 34.1317 | 12.99 | 32.4920 |
6 | -24.92 | 1.9824 | -26.77 | 0.1329 |
7 | -17.26 | 20.8408 | -21.68 | 16.4236 |
8 | -96.55 | -8.1548 | -96.73 | -8.3301 |
9 | -65.78 | 35.2236 | -78.54 | 22.4648 |
MD | 11.15 | 7.09 | ||
MAD | 21.86 | 15.49 | ||
RMSD | 26.56 | 18.65 |