B97-D3BJ is an ab initio density-functional theory (DFT) method from Stefan Grimme and co-workers at the University of Bonn in 2011.
TorsionNet206 is a high-accuracy molecular benchmark that evaluates the accuracy of predicting and ranking of dihedral energy profiles. The benchmark contains 206 subsets of 24 conformers each computed at the CCSD(T)/def2-TZVP level of theory. Mean absolute error (MAE) and root mean square error (RMSE) are shown in kcal/mol. See all TorsionNet206 results.
| Name | Incomplete Subsets | Benchmarked By | ||||
|---|---|---|---|---|---|---|
| ΟB97M-D3BJ/vDZP | 0.15 | 0.18 | 0.99 | 0.98 | C.W. | |
| B97-D3BJ/vDZP | 0.41 | 0.51 | 0.98 | 0.97 | C.W. | |
| B97-3c | 0.35 | 0.45 | 0.98 | 0.97 | C.W. | |
| GFN2-xTB | 0.73 | 0.91 | 0.85 | 0.85 | C.W. |