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Calculated Ionization Energy for for CH2F (fluoromethyl radical)

2009091408

B2PLYP/6-31+G**

  Cation Neutral Difference Vertical Difference
Units Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy VZPE Total Electronic Energy Total
Hartrees -138.6284737     -138.9581502     0.3296765     0.0000000 138.9581502
cm-1   5719.6     5252.2     467.4      
eV -3772.273 0.709 -3771.563 -3781.244 0.651 -3780.592 8.971 0.058 9.029 0.000 3781.244
A scaling factor of 0.9524 was used for the vibrational zero-point energy (VZPE).