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. Author manuscript; available in PMC: 2013 Jun 21.
Published in final edited form as: J Phys Chem B. 2012 May 4;116(24):7269–7280. doi: 10.1021/jp301925k

Table 3.

The effect of basis set on solvent-induced shifts, ΔVEAs (eV), in microsolvated phenol cation and phenoxyl radical. ΔVEAs are computed using full EOM-IP-CCSD with the 6-31+D(d) and cc-pVTZ basis sets.

System VEA
6-31+G(d)		 VEA
cc-pVTZ		 ΔVEA
6-31+g(d)		 ΔVEA
cc-pVTZ		 ΔΔVEA
Phenol+ 7.89 8.10 - - -
Phenol+(H2O) (PH1+) 7.23 7.43 −0.66 −0.67 0.01
Phenol+(H2O)2 (PH2+) 6.82 6.96 −1.07 −1.10 0.03
Phenoxyl 1.71 1.82 - - -
Phenoxyl(H2O) (PR1) 1.94 2.07 0.23 0.25 −0.02
Phenoxyl(H2O)2 (PR2) 2.22 2.31 0.51 0.49 0.03