. Author manuscript; available in PMC: 2011 May 25.

Published in final edited form as: J Phys Chem C Nanomater Interfaces. 2011 Mar 3;115(8):3220–3228. doi: 10.1021/jp108812z

Table 3.

The first adiabatic and vertical ionization potentials (aIP and vIP/eV) for nucleic acid bases and C₆₀ at various theoretical levels.

	Thymine	Cytosine	Adenine	Guanine	C₆₀
aIP, M052x/cc-pVDZ	8.73	8.59	8.02	7.56	8.04
aIP, M062x/cc-pVDZ	8.71	8.58	8.02	7.56	7.96
aIP, M062x/6-311++G**	8.97	8.90	8.31	7.87	8.03
aIP, PBE-D/cc-pVDZ	8.34	8.14	7.68	7.23	7.25
vIP, PBE-D/cc-pVDZ	8.47	8.29	7.89	7.54	7.31
aIP, MPWB1K/cc-pVDZ	8.62	8.38	7.88	7.38	7.68
aIP, Exp.^a/^b	8.87/8.80	8.68/8.45	8.26/7.80	7.77/7.85
IP, Experimental range^c					7.54–8.1

Photoionization mass spectroscopy in the gas phase. ¹³;

Photoelectron spectra. ³¹

Ionization energy determinations for C₆₀ at chemistry web book of NIST