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. 2019 Oct 9;4(17):17326–17339. doi: 10.1021/acsomega.9b02043

Figure 8.

Figure 8

Computed energy levels HOMO and LUMO for aza-dienes (a) 6c and 6e–g and (b) products 8b and 8c using the crystallographic information files (.cif) by the STO-3G basis set at the Hartree–Fock level of theory.