ωB97M-V is an ab initio density-functional theory (DFT) method from Narbe Mardirossian and Martin Head-Gordon at the University of California, Berkeley in 2016.
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Start computing →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-V/def2-QZVP | 0.87 | 1.18 | link |
| ωB97M-D3BJ/def2-QZVP | 1.18 | 1.59 | link |
| B3LYP-D3BJ/def2-QZVP | 1.41 | 1.84 | link |
| B97-3c | 2.32 | 2.96 | link |
| GFN2-xTB | 14.60 | 15.20 | link |