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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3689681     -138.6792912     0.3103231     -138.3208631 0.3584281
cm-1   5779.1     5340.8     438.2      
eV -3765.211 0.717 -3764.495 -3773.655 0.662 -3772.993 8.444 0.054 8.499 -3763.902 9.753
A scaling factor of 0.943 was used for the vibrational zero-point energy (VZPE).