r²SCAN-3c is an ab initio density-functional theory (DFT) method from Stefan Grimme and co-workers at the University of Bonn in 2021.
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Start computing →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 | ||||
|---|---|---|---|---|---|---|
| ωB97M-D3BJ/vDZP | 0.15 | 0.18 | 0.99 | 0.98 | ||
| B97-3c | 0.35 | 0.45 | 0.98 | 0.97 | ||
| r²SCAN-3c | 0.42 | 0.54 | 0.97 | 0.97 | ||
| GFN2-xTB | 0.73 | 0.91 | 0.85 | 0.85 |
Wiggle150 is a high-accuracy molecular benchmark that evaluates the accuracy of predicting and ranking of highly-strained conformers. The benchmark contains 150 highly-strained conformations of adenosine, benzylpenicillin, and efavirenz computed at the DLPNO–CCSD(T)/CBS level of theory. Mean absolute error (MAE) and root mean square error (RMSE) are shown in kcal/mol. See all Wiggle150 results.
| Name | Benchmarked By | ||
|---|---|---|---|
| ωB97M-D3BJ/def2-QZVP | 1.18 | 1.59 | link |
| B3LYP-D3BJ/def2-QZVP | 1.41 | 1.84 | link |
| r²SCAN-3c | 1.72 | 2.19 | link |
| B97-3c | 2.32 | 2.96 | link |
| GFN2-xTB | 14.60 | 15.20 | link |
X23b is a revised verison of X23, a periodic benchmark that evaluates the accuracy of reproducing experimental lattice energies and unit-cell volumes for 23 organic molecular crystals. Lattice energy (MAE) is shown in kcal/mol. Cell volume (MAPE, or mean average percent error) is shown in percentage. See all X23b results.