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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B3LYP/6-311G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.7800941     -139.1120108     0.3319167     0.0000000 139.1120108
cm-1   5703.6     5193.4     510.2      
eV -3776.398 0.707 -3775.691 -3785.430 0.644 -3784.786 9.032 0.063 9.095 0.000 3785.430
A scaling factor of 0.9668 was used for the vibrational zero-point energy (VZPE).