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Figure 5
Energy diagram of frontier-occupied and virtual orbitals of 2PE, HPE and HBA. The energies are calculated using the OVGF/cc-pVTZ model and the charge densities of the orbitals are generated using the HF/cc-pVTZ level of theory.

Journal logoJOURNAL OF
SYNCHROTRON
RADIATION
ISSN: 1600-5775
Volume 19| Part 5| July 2012| Pages 773-781
doi:10.1107/S0909049512026489
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