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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7020737     -139.0319640     0.3298903     0.0000000 139.0319640
cm-1   5714.0     5231.9     482.1      
eV -3774.275 0.708 -3773.567 -3783.252 0.649 -3782.603 8.977 0.060 9.037 0.000 3783.252
A scaling factor of 0.9566 was used for the vibrational zero-point energy (VZPE).