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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULLultrafine/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 -138.6572087     -138.9745003     0.3172916     0.0000000 138.9745003
cm-1   5991.5     5523.9     467.7      
eV -3773.055 0.743 -3772.312 -3781.688 0.685 -3781.004 8.634 0.058 8.692 0.000 3781.688
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).