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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3PW91/6-31G(2df,p)

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6984994     -139.0241598     0.3256604     0.0000000 139.0241598
cm-1   5703.8     5232.5     471.4      
eV -3774.178 0.707 -3773.471 -3783.040 0.649 -3782.391 8.862 0.058 8.920 0.000 3783.040
A scaling factor of 0.9614 was used for the vibrational zero-point energy (VZPE).