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. Author manuscript; available in PMC: 2020 Jun 5.
Published in final edited form as: Phys Chem Chem Phys. 2019 Jun 5;21(22):11642–11650. doi: 10.1039/c9cp01533g

Fig. 5.

Fig. 5

Ensemble-averaged vertical electron affinity (VEA) and vertical ionization energy (VIE) computed for different size of the polarizable shell r. The dashed lines represent the values obtained by QM/BioEFP (fully polarizable environment). The dots represent the values obtained from QM/BioEFP/NP-BioEFP calculations with the fragments beyond radius r desribed by NP-BioEFP.