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. Author manuscript; available in PMC: 2011 Jan 14.
Published in final edited form as: J Phys Chem B. 2010 Jan 14;114(1):349–360. doi: 10.1021/jp9082085

Table 2.

Relative pKa values from IEF-PCM calculations

pKa
(exp)a 		ΔpKa ΔpKa (calc)
B3LYP
6-31G*		 B3LYP
6-311++G**		 B3P86
6-311++G**		 QCISD(T)
CBS
Piperidine 11.12 0.00 0.00 0.00 0.00 0.00
N-Me piperidine 10.38 −0.74 −0.93 −0.30 −0.45 −0.05
Piperazine 9.73 −1.39 −0.71 −0.90 −0.87 −0.89
a

Ref. 19.