. Author manuscript; available in PMC: 2013 Aug 9.

Published in final edited form as: J Phys Chem B. 2012 Jul 27;116(31):9409–9416. doi: 10.1021/jp3059068

Table 4.

B3LYP/6-31++G(d) and ωB97x/6-31++G(d) calculated vertical and adiabatic ionization potentials in eV of 5′,8-cyclo-2′-deoxyguanosin-7-yl radical in gas phase and in aqueous solution.


5′,8-cyclo-2′-deoxyguanosin-7-yl radical	B3LYP/6-31++G(d)				ωB97x/6-31++G(d)
	Gas phase		Aqueous phase^a		Gas phase		Aqueous phase^a
	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia
5′ (S)	6.34	5.89	4.66	4.31	6.38	5.85	4.70	4.29
5′ (R)	6.25	5.90	4.58	4.29	6.33	5.88	4.64	4.28

Calculated using IEFPCM model with ε = 78.38.