. 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 1.

B3LYP/6-31++G(d) and ωB97x/6-31++G(d) calculated vertical and adiabatic ionization potentials (IPs) in eV of DNA/RNA bases, furanose and deoxyribose (sugar).

Molecule	B3LYP/6-31++G(d)		Experiment^a		ωB97x/6-31++G(d)
Molecule	IP^vert	IP^adia	IP^vert	IP^adia	IP^vert	IP^adia
Guanine	7.99	7.64	8.24	7.77	8.14 (8.00)^e	7.71 (7.57)^e
Adenine	8.24	8.05	8.44	8.26	8.42 (8.32)^e	8.16 (8.05)^e
Thymine	8.98	8.74	9.14	8.87	9.13 (9.05)^e	8.81 (8.76)^e
Cytosine	8.67	8.56	8.94	8.68	8.86 (8.78)^e	8.74 (8.65)^e
Uracil	9.45	9.24	9.50	9.32	9.60 (9.50)^e	9.30 (9.21)^e
Furanose	9.61	8.93	-	(ca. 9.3)^b	10.18 (10.06)^c	9.24 (9.05)^c
1′-NH2- furanose^d	8.66	8.04	-	-	9.02 (8.97)^e	8.21 (8.17)^e

Refs. 35, 36.

An experimental value for only the α-pyranose form (9.1 eV IP^adia) has been reported, Ref. 84. Calculations in Ref.84 suggest the furanose IP^adia will 0.2 eV higher or 9.3 eV.

Calculated using the ωB97x/cc-pVTZ method, Ref. 84.

See Figure S1 in the supporting information.

Calculated using the ωB97x/cc-pVTZ method.