FIG. 7.

Relation between tautomerization 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) tautomer dataset. An illustration of each of the complexes is provided in Fig. 6. In the regression plot shown, the sign convention (direction of the tautomer reaction) is chosen such that the reference ΔE value is positive (this is performed to circumvent “spreading out” of the data and artificially inflating the correlation).