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. 2018 Aug 20;3(8):9556–9563. doi: 10.1021/acsomega.8b01288

Table 2. Reduction Potentials (V) for Studied Compounds a–e in Tetrahydrofuran Solvent Computed Employing B3LYP, M06, and PBE0 Exchange–Correlation Functionals.

    EredI/V
 EredII/V
compd functional calc exp calc exp
  B3LYP –2.85      
a M06 –2.35 –2.20a    
  PBE0 –2.74      
  B3LYP –3.00      
b M06 –2.53 –2.38a    
  PBE0 –2.89      
  B3LYP –2.08   –2.52  
c M06 –1.60 –1.49a –2.00 –1.84a
  PBE0 –1.94   –2.41  
  B3LYP –2.74      
d M06 –2.24 –2.14b    
  PBE0 –2.62      
  B3LYP –2.93      
e M06 –2.46 –2.30b    
  PBE0 –2.81      
a

Ref (24).

b

Ref (26).