. Author manuscript; available in PMC: 2012 Jun 16.

Published in final edited form as: J Phys Chem A. 2011 Apr 18;115(23):6028–6038. doi: 10.1021/jp110438c

Table 2.

The effect of the basis set on VIE (eV) of microsolvated thymine calculated using full EOM-IP-CCSD. VIE and ΔVIE refer to the vertical ionization energy and change in vertical ionization energy due to solvation. EOM-IP-CCSD calculations are done using the cc-pVTZ and 6–31+G(d) basis sets.

System	VIE	ΔVIE	VIE	ΔVIE
	(CCSD/cc-pVTZ)	(CCSD/cc-pVTZ)	(CCSD/6–31+G(d))	(CCSD/6–31+G(d))

Thymine	9.14	n.a.	8.97	n.a.
T(H₂O) (T1)	9.01	−0.13	8.84	−0.13
T(H₂O) (T2)	9.05	−0.09	8.88	−0.09
T(H₂O) (T3)	9.08	−0.06	8.91	−0.06
T(H₂O)₂ (T11)	8.89	−0.25	8.72	−0.25