FIG. 5.

Relation between hydrogen bond complex energies calculated by ωB97X/6-31G* and QDπ, AIQM1, ANI-2x, GFN2-xTB, DFTB3, DFTB/ChIMES, ODM2, PM6-D3H4X, and PM7 for the artificially expanded genetic information system (AEGIS) base pair dataset,⁸⁶ including complexes that involve alternative tautomers and protonation states. Illustrations of each of the complexes are provided in Fig. 4. The three base pairs that involve ionized nucleobases are excluded from the regression as they have much larger binding energy values that would artificially skew the correlation.