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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/Def2TZVPP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6513987     -138.9825595     0.3311608     0.0000000 138.9825595
cm-1   5660.0     5158.6     501.4      
eV -3772.896 0.702 -3772.195 -3781.908 0.640 -3781.268 9.011 0.062 9.074 0.000 3781.908
A scaling factor of 0.9879 was used for the vibrational zero-point energy (VZPE).