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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP=FULL/3-21G

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -137.8322370     -138.1551989     0.3229619     0.0000000 138.1551989
cm-1   5674.6     5210.7     463.8      
eV -3750.606 0.704 -3749.902 -3759.394 0.646 -3758.748 8.788 0.058 8.846 0.000 3759.394
A scaling factor of 0.952 was used for the vibrational zero-point energy (VZPE).