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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/3-21G*

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8312323     -138.1541960     0.3229637     0.0000000 138.1541960
cm-1   5960.5     5471.4     489.1      
eV -3750.579 0.739 -3749.840 -3759.367 0.678 -3758.688 8.788 0.061 8.849 0.000 3759.367
A scaling factor of 1 was used for the vibrational zero-point energy (VZPE).