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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 -138.7325929     -139.0567727     0.3241798     0.0000000 139.0567727
cm-1   5747.5     5258.8     488.8      
eV -3775.106 0.713 -3774.393 -3783.927 0.652 -3783.275 8.821 0.061 8.882 0.000 3783.927
A scaling factor of 0.9586 was used for the vibrational zero-point energy (VZPE).