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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

TPSSh/6-311+G(3df,2p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7936935     -139.1260125     0.3323190     0.0000000 139.1260125
cm-1   5903.9     5386.7     517.3      
eV -3776.768 0.732 -3776.036 -3785.811 0.668 -3785.143 9.043 0.064 9.107 0.000 3785.811
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).