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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/TZVP

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.5124436     -138.8366167     0.3241732     0.0000000 138.8366167
cm-1   5717.6     5252.5     465.1      
eV -3769.115 0.709 -3768.406 -3777.936 0.651 -3777.285 8.821 0.058 8.879 0.000 3777.936
A scaling factor of 0.9337 was used for the vibrational zero-point energy (VZPE).