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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B97D3/6-311+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 -138.7238240     -139.0532168     0.3293927     0.0000000 139.0532168
cm-1   5706.1     5192.5     513.6      
eV -3774.867 0.707 -3774.160 -3783.830 0.644 -3783.187 8.963 0.064 9.027 0.000 3783.830
A scaling factor of 0.987 was used for the vibrational zero-point energy (VZPE).