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. Author manuscript; available in PMC: 2010 Nov 2.
Published in final edited form as: Inorg Chem. 2009 Nov 2;48(21):10346–10357. doi: 10.1021/ic9014866

Table 3.

Relative Electronic Energies (in kcal mol−1) of the Six Tautomers of 6-Azahemiporphycene

tautomer B3LYP/6-311++G(d,p) M05–2X/6-311++G(d,p)
25AC 0.0 0.0
25BD 0.3 1.6
25AB 20.2 21.4
25AD 4.3 5.1
25BC 4.4 5.9
25CD 21.0 22.3