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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B1B95/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7357989     -139.0606876     0.3248887     0.0000000 139.0606876
cm-1   5716.1     5225.2     490.9      
eV -3775.193 0.709 -3774.484 -3784.034 0.648 -3783.386 8.841 0.061 8.902 0.000 3784.034
A scaling factor of 0.9601 was used for the vibrational zero-point energy (VZPE).