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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

HF/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.3280179     -137.6526365     0.3246185     0.0000000 137.6526365
cm-1   5685.0     5214.6     470.4      
eV -3736.885 0.705 -3736.181 -3745.719 0.647 -3745.072 8.833 0.058 8.892 0.000 3745.719
A scaling factor of 0.9026 was used for the vibrational zero-point energy (VZPE).