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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

BLYP/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7162783     -139.0320950     0.3158167     0.0000000 139.0320950
cm-1   5738.5     5253.8     484.7      
eV -3774.662 0.711 -3773.950 -3783.256 0.651 -3782.604 8.594 0.060 8.654 0.000 3783.256
A scaling factor of 0.9919 was used for the vibrational zero-point energy (VZPE).