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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7416525     -139.0656229     0.3239705     0.0000000 139.0656229
cm-1   5750.8     5265.5     485.3      
eV -3775.352 0.713 -3774.639 -3784.168 0.653 -3783.515 8.816 0.060 8.876 0.000 3784.168
A scaling factor of 0.9594 was used for the vibrational zero-point energy (VZPE).