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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8282283     -138.1539445     0.3257162     0.0000000 138.1539445
cm-1   5674.6     5153.4     521.1      
eV -3750.497 0.704 -3749.793 -3759.360 0.639 -3758.721 8.863 0.065 8.928 0.000 3759.360
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).