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The root mean squared error (RMSE) and mean error (Mean) to reference binding energy values for 7 methods on the C15 and solvated C15 datasets in units of kcal/mol. Note that the mean error of the null model is 0 kcal/mol by construction.
| Gas | Solution | |||
|---|---|---|---|---|
| Method | RMSE | Mean | RMSE | Mean |
| DFTB3-D3 | 5.0 | 3.6 | 3.9 | 0.6 |
| DFTB3/CPE-D3 | 1.9 | 0.9 | 2.2 | −0.6 |
| HF-3c | 4.4 | −3.6 | 7.0 | -6.6 |
| OM2-D3 | 2.1 | 1.8 | 1.9 | −1.4 |
| PM6-D3 | 2.1 | 0.9 | 3.5 | −2.6 |
| PM6-D3H+ | 2.2 | 1.3 | 3.7 | −3.0 |
| PM7 | 1.9 | 1.0 | 2.9 | −2.2 |
| Null | 3.8 | (0.0) | 4.9 | (0.0) |
