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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7804731     -139.1082453     0.3277722     0.0000000 139.1082453
cm-1   5724.2     5210.6     513.6      
eV -3776.409 0.710 -3775.699 -3785.328 0.646 -3784.682 8.919 0.064 8.983 0.000 3785.328
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).