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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3968982     -138.7134460     0.3165478     0.0000000 138.7134460
cm-1   6177.3     5698.0     479.3      
eV -3765.971 0.766 -3765.205 -3774.585 0.706 -3773.878 8.614 0.059 8.673 0.000 3774.585
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).