Table 2.

AEAs (calculated with respect to the canonical tautomer, in kcal/mol) and electron VDEs (in eV) for the tautomers of hydrated adenine characterized within the polarizable continuum model

Tautomer	AEA†	VDE‡
aAN9,2N4C2,C8	33.18	2.195
aA2N4C2,2C8	45.91	4.216
aA2N42C2,C8	43.39	4.642
aAN4t2C2,N3,C8	41.71	5.019
aAN9,N4tC2,2C8	39.68	4.335
aAN9,N4cC2,2C8	39.89	4.424

^†ε = 78.

^‡ε = 78 and 2 for the initial and final state, respectively.