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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

wB97X-D/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6994666     -139.0217376     0.3222710     0.0000000 139.0217376
cm-1   5725.3     5246.2     479.0      
eV -3774.204 0.710 -3773.495 -3782.974 0.650 -3782.323 8.769 0.059 8.829 0.000 3782.974
A scaling factor of 0.9485 was used for the vibrational zero-point energy (VZPE).