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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3/6-31G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3748171     -138.6893296     0.3145126     0.0000000 138.6893296
cm-1   5746.2     5290.2     455.9      
eV -3765.370 0.712 -3764.658 -3773.929 0.656 -3773.273 8.558 0.057 8.615 0.000 3773.929
A scaling factor of 0.9386 was used for the vibrational zero-point energy (VZPE).