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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

PBEPBE/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6300665     -138.9577069     0.3276404     0.0000000 138.9577069
cm-1   5683.5     5186.5     497.0      
eV -3772.316 0.705 -3771.611 -3781.232 0.643 -3780.588 8.916 0.062 8.977 0.000 3781.232
A scaling factor of 0.9909 was used for the vibrational zero-point energy (VZPE).