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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBEultrafine/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   5729.3     5222.4     506.9      
eV -3772.896 0.710 -3772.186 -3781.908 0.647 -3781.260 9.011 0.063 9.074 0.000 3781.908
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).