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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP4=FULL/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4002462     -138.7091329     0.3088866     0.0000000 138.7091329
cm-1   5784.3     5349.3     435.0      
eV -3766.062 0.717 -3765.345 -3774.467 0.663 -3773.804 8.405 0.054 8.459 0.000 3774.467
A scaling factor of 0.9616 was used for the vibrational zero-point energy (VZPE).