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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

MP2/6-31G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.3832059     -138.6955172     0.3123113     0.0000000 138.6955172
cm-1   5760.6     5332.2     428.4      
eV -3765.599 0.714 -3764.884 -3774.097 0.661 -3773.436 8.498 0.053 8.552 0.000 3774.097
A scaling factor of 0.9365 was used for the vibrational zero-point energy (VZPE).