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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP3=FULL/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.4021031     -138.7281080     0.3260049     0.0000000 138.7281080
cm-1   5731.4     5280.1     451.4      
eV -3766.113 0.711 -3765.402 -3774.984 0.655 -3774.329 8.871 0.056 8.927 0.000 3774.984
A scaling factor of 0.9316 was used for the vibrational zero-point energy (VZPE).