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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.8023032     -139.1368361     0.3345330     0.0000000 139.1368361
cm-1   5681.2     5171.3     509.9      
eV -3777.003 0.704 -3776.298 -3786.106 0.641 -3785.465 9.103 0.063 9.166 0.000 3786.106
A scaling factor of 0.9626 was used for the vibrational zero-point energy (VZPE).