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 | -6.26 | -6.3991 | 0.66 | 0.5242 |
| 2 | -2.44 | -3.3368 | 0.50 | -0.3963 |
| 3 | -8.11 | -9.2639 | 2.22 | 1.0693 |
| 4 | -4.36 | -5.1465 | 1.00 | 0.2078 |
| 5 | -7.02 | -8.3304 | 1.99 | 0.6847 |
| 6 | -1.28 | -3.1482 | 1.28 | -0.5936 |
| 7 | -0.13 | -2.4968 | 1.92 | -0.4485 |
| 8 | -6.72 | -8.7857 | 2.98 | 0.9059 |
| 9 | -4.06 | -6.5691 | 1.94 | -0.5673 |
| 10 | -3.60 | -5.6373 | 2.14 | 0.0974 |
| MD | -5.91 | 0.15 | ||
| MAD | 5.91 | 0.55 | ||
| RMSD | 6.34 | 0.62 | ||